Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision 8c574b448e9fad0becd230ba3f007eeeac383aed)
+++ tests/regression/Makefile.am	(revision 5ddb8a76c0957333ad68a9e64b106326e5855b32)
@@ -15,5 +15,5 @@
 
 AUTOTEST = $(AUTOM4TE) --language=autotest
-$(TESTSUITE): $(srcdir)/testsuite.at
+$(TESTSUITE): $(srcdir)/testsuite.at $(srcdir)/testsuite-*.at
 		$(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
 		mv $@.tmp $@
Index: tests/regression/testsuite
===================================================================
--- tests/regression/testsuite	(revision 8c574b448e9fad0becd230ba3f007eeeac383aed)
+++ 	(revision )
@@ -1,5249 +1,0 @@
-#! /bin/sh
-# Generated from ../../../../molecuilder/tests/regression/testsuite.at by GNU Autoconf 2.65.
-#
-# Copyright (C) 2009 Free Software Foundation, Inc.
-#
-# This test suite is free software; the Free Software Foundation gives
-# unlimited permission to copy, distribute and modify it.
-## -------------------- ##
-## M4sh Initialization. ##
-## -------------------- ##
-
-# Be more Bourne compatible
-DUALCASE=1; export DUALCASE # for MKS sh
-if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then :
-  emulate sh
-  NULLCMD=:
-  # Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which
-  # is contrary to our usage.  Disable this feature.
-  alias -g '${1+"$@"}'='"$@"'
-  setopt NO_GLOB_SUBST
-else
-  case `(set -o) 2>/dev/null` in #(
-  *posix*) :
-    set -o posix ;; #(
-  *) :
-     ;;
-esac
-fi
-
-
-as_nl='
-'
-export as_nl
-# Printing a long string crashes Solaris 7 /usr/bin/printf.
-as_echo='\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'
-as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo
-as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo$as_echo
-# Prefer a ksh shell builtin over an external printf program on Solaris,
-# but without wasting forks for bash or zsh.
-if test -z "$BASH_VERSION$ZSH_VERSION" \
-    && (test "X`print -r -- $as_echo`" = "X$as_echo") 2>/dev/null; then
-  as_echo='print -r --'
-  as_echo_n='print -rn --'
-elif (test "X`printf %s $as_echo`" = "X$as_echo") 2>/dev/null; then
-  as_echo='printf %s\n'
-  as_echo_n='printf %s'
-else
-  if test "X`(/usr/ucb/echo -n -n $as_echo) 2>/dev/null`" = "X-n $as_echo"; then
-    as_echo_body='eval /usr/ucb/echo -n "$1$as_nl"'
-    as_echo_n='/usr/ucb/echo -n'
-  else
-    as_echo_body='eval expr "X$1" : "X\\(.*\\)"'
-    as_echo_n_body='eval
-      arg=$1;
-      case $arg in #(
-      *"$as_nl"*)
-	expr "X$arg" : "X\\(.*\\)$as_nl";
-	arg=`expr "X$arg" : ".*$as_nl\\(.*\\)"`;;
-      esac;
-      expr "X$arg" : "X\\(.*\\)" | tr -d "$as_nl"
-    '
-    export as_echo_n_body
-    as_echo_n='sh -c $as_echo_n_body as_echo'
-  fi
-  export as_echo_body
-  as_echo='sh -c $as_echo_body as_echo'
-fi
-
-# The user is always right.
-if test "${PATH_SEPARATOR+set}" != set; then
-  PATH_SEPARATOR=:
-  (PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && {
-    (PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 ||
-      PATH_SEPARATOR=';'
-  }
-fi
-
-
-# IFS
-# We need space, tab and new line, in precisely that order.  Quoting is
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-# (If _AS_PATH_WALK were called with IFS unset, it would disable word
-# splitting by setting IFS to empty value.)
-IFS=" ""	$as_nl"
-
-# Find who we are.  Look in the path if we contain no directory separator.
-case $0 in #((
-  *[\\/]* ) as_myself=$0 ;;
-  *) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $PATH
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break
-  done
-IFS=$as_save_IFS
-
-     ;;
-esac
-# We did not find ourselves, most probably we were run as `sh COMMAND'
-# in which case we are not to be found in the path.
-if test "x$as_myself" = x; then
-  as_myself=$0
-fi
-if test ! -f "$as_myself"; then
-  $as_echo "$as_myself: error: cannot find myself; rerun with an absolute file name" >&2
-  exit 1
-fi
-
-# Unset variables that we do not need and which cause bugs (e.g. in
-# pre-3.0 UWIN ksh).  But do not cause bugs in bash 2.01; the "|| exit 1"
-# suppresses any "Segmentation fault" message there.  '((' could
-# trigger a bug in pdksh 5.2.14.
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-do eval test x\${$as_var+set} = xset \
-  && ( (unset $as_var) || exit 1) >/dev/null 2>&1 && unset $as_var || :
-done
-PS1='$ '
-PS2='> '
-PS4='+ '
-
-# NLS nuisances.
-LC_ALL=C
-export LC_ALL
-LANGUAGE=C
-export LANGUAGE
-
-# CDPATH.
-(unset CDPATH) >/dev/null 2>&1 && unset CDPATH
-
-if test "x$CONFIG_SHELL" = x; then
-  as_bourne_compatible="if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then :
-  emulate sh
-  NULLCMD=:
-  # Pre-4.2 versions of Zsh do word splitting on \${1+\"\$@\"}, which
-  # is contrary to our usage.  Disable this feature.
-  alias -g '\${1+\"\$@\"}'='\"\$@\"'
-  setopt NO_GLOB_SUBST
-else
-  case \`(set -o) 2>/dev/null\` in #(
-  *posix*) :
-    set -o posix ;; #(
-  *) :
-     ;;
-esac
-fi
-"
-  as_required="as_fn_return () { (exit \$1); }
-as_fn_success () { as_fn_return 0; }
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-exitcode=0
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-test \$(( 1 + 1 )) = 2 || exit 1"
-  if (eval "$as_required") 2>/dev/null; then :
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-else
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-  test -z "$as_dir" && as_dir=.
-  as_found=:
-  case $as_dir in #(
-	 /*)
-	   for as_base in sh bash ksh sh5; do
-	     # Try only shells that exist, to save several forks.
-	     as_shell=$as_dir/$as_base
-	     if { test -f "$as_shell" || test -f "$as_shell.exe"; } &&
-		    { $as_echo "$as_bourne_compatible""$as_required" | as_run=a "$as_shell"; } 2>/dev/null; then :
-  CONFIG_SHELL=$as_shell as_have_required=yes
-		   if { $as_echo "$as_bourne_compatible""$as_suggested" | as_run=a "$as_shell"; } 2>/dev/null; then :
-  break 2
-fi
-fi
-	   done;;
-       esac
-  as_found=false
-done
-$as_found || { if { test -f "$SHELL" || test -f "$SHELL.exe"; } &&
-	      { $as_echo "$as_bourne_compatible""$as_required" | as_run=a "$SHELL"; } 2>/dev/null; then :
-  CONFIG_SHELL=$SHELL as_have_required=yes
-fi; }
-IFS=$as_save_IFS
-
-
-      if test "x$CONFIG_SHELL" != x; then :
-  # We cannot yet assume a decent shell, so we have to provide a
-	# neutralization value for shells without unset; and this also
-	# works around shells that cannot unset nonexistent variables.
-	BASH_ENV=/dev/null
-	ENV=/dev/null
-	(unset BASH_ENV) >/dev/null 2>&1 && unset BASH_ENV ENV
-	export CONFIG_SHELL
-	exec "$CONFIG_SHELL" "$as_myself" ${1+"$@"}
-fi
-
-    if test x$as_have_required = xno; then :
-  $as_echo "$0: This script requires a shell more modern than all"
-  $as_echo "$0: the shells that I found on your system."
-  if test x${ZSH_VERSION+set} = xset ; then
-    $as_echo "$0: In particular, zsh $ZSH_VERSION has bugs and should"
-    $as_echo "$0: be upgraded to zsh 4.3.4 or later."
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-    $as_echo "$0: Please tell bug-autoconf@gnu.org about your system,
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-fi
-fi
-SHELL=${CONFIG_SHELL-/bin/sh}
-export SHELL
-# Unset more variables known to interfere with behavior of common tools.
-CLICOLOR_FORCE= GREP_OPTIONS=
-unset CLICOLOR_FORCE GREP_OPTIONS
-
-## --------------------- ##
-## M4sh Shell Functions. ##
-## --------------------- ##
-# as_fn_unset VAR
-# ---------------
-# Portably unset VAR.
-as_fn_unset ()
-{
-  { eval $1=; unset $1;}
-}
-as_unset=as_fn_unset
-
-# as_fn_set_status STATUS
-# -----------------------
-# Set $? to STATUS, without forking.
-as_fn_set_status ()
-{
-  return $1
-} # as_fn_set_status
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-# as_fn_exit STATUS
-# -----------------
-# Exit the shell with STATUS, even in a "trap 0" or "set -e" context.
-as_fn_exit ()
-{
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-as_fn_mkdir_p ()
-{
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-      as_dirs="'$as_qdir' $as_dirs"
-      as_dir=`$as_dirname -- "$as_dir" ||
-$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
-	 X"$as_dir" : 'X\(//\)[^/]' \| \
-	 X"$as_dir" : 'X\(//\)$' \| \
-	 X"$as_dir" : 'X\(/\)' \| . 2>/dev/null ||
-$as_echo X"$as_dir" |
-    sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{
-	    s//\1/
-	    q
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-	  /^X\(\/\/\)[^/].*/{
-	    s//\1/
-	    q
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-	  /^X\(\/\/\)$/{
-	    s//\1/
-	    q
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-	  /^X\(\/\).*/{
-	    s//\1/
-	    q
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-	  s/.*/./; q'`
-      test -d "$as_dir" && break
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-  } || test -d "$as_dir" || as_fn_error "cannot create directory $as_dir"
-
-
-} # as_fn_mkdir_p
-# as_fn_append VAR VALUE
-# ----------------------
-# Append the text in VALUE to the end of the definition contained in VAR. Take
-# advantage of any shell optimizations that allow amortized linear growth over
-# repeated appends, instead of the typical quadratic growth present in naive
-# implementations.
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-  {
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-  {
-    eval $1=\$$1\$2
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-# as_fn_arith ARG...
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-# Perform arithmetic evaluation on the ARGs, and store the result in the
-# global $as_val. Take advantage of shells that can avoid forks. The arguments
-# must be portable across $(()) and expr.
-if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then :
-  eval 'as_fn_arith ()
-  {
-    as_val=$(( $* ))
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-  as_fn_arith ()
-  {
-    as_val=`expr "$@" || test $? -eq 1`
-  }
-fi # as_fn_arith
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-
-# as_fn_error ERROR [LINENO LOG_FD]
-# ---------------------------------
-# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are
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-if (basename -- /) >/dev/null 2>&1 && test "X`basename -- / 2>&1`" = "X/"; then
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-fi
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-as_me=`$as_basename -- "$0" ||
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-$as_echo X/"$0" |
-    sed '/^.*\/\([^/][^/]*\)\/*$/{
-	    s//\1/
-	    q
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-	    q
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-# How were we run?
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-
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-# --clean
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-# Test groups to run
-at_groups=
-# Whether a write failure occurred
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-
-# The directory we run the suite in.  Default to . if no -C option.
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-# Whether -C is in effect.
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-
-# List of the tested programs.
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-fgrep
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-# As many question marks as there are digits in the last test group number.
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-3;testsuite-standard_options.at:18;Standard Options - no element database;options;
-4;testsuite-standard_options.at:25;Standard Options - element database;options;
-5;testsuite-standard_options.at:39;Standard Options - bond length table;options;
-6;testsuite-standard_options.at:51;Standard Options - fast trajectories;options;
-7;testsuite-standard_options.at:58;Standard Options - molecule default name;options;
-8;testsuite-specifics.at:3;Specifics - MPQC basis;options;
-9;testsuite-simple_configuration.at:3;Simple configuration - xyz file generation;configuration;
-10;testsuite-simple_configuration.at:13;Simple configuration - parsing xyz file;configuration;
-11;testsuite-simple_configuration.at:25;Simple configuration - adding atom;configuration;
-12;testsuite-simple_configuration.at:34;Simple configuration - Changing element;configuration;
-13;testsuite-simple_configuration.at:42;Simple configuration - Atom removal;configuration;
-14;testsuite-simple_configuration.at:52;Simple configuration - invalid commands on empty configs;configuration;
-15;testsuite-simple_configuration.at:60;Simple configuration - invalid commands on present configs;configuration;
-16;testsuite-simple_configuration.at:86;Simple configuration - BROKEN: Removing sphere of atoms;configuration;
-17;testsuite-domain.at:3;Domain - defining simulation domain;domain;
-18;testsuite-domain.at:11;Domain - setting and centering in domain;domain;
-19;testsuite-domain.at:19;Domain - centering with defined boundary;domain;
-20;testsuite-domain.at:27;Domain - centering and setting domain;domain;
-21;testsuite-domain.at:35;Domain - scaling box;domain;
-22;testsuite-domain.at:43;Domain - duplicating box;domain;
-23;testsuite-graph.at:3;Graph - DFS analysis;graph;
-24;testsuite-graph.at:11;Graph - subgraph dissection;graph;
-25;testsuite-molecules.at:3;Molecules - Bonds from file;molecules;
-26;testsuite-molecules.at:11;Molecules - Storing bond info;molecules;
-27;testsuite-molecules.at:21;Molecules - Storing temperature;molecules;
-28;testsuite-molecules.at:29;Molecules - BROKEN: Linear interpolation;molecules;
-29;testsuite-molecules.at:36;Molecules - BROKEN: Verlet force integration;molecules;
-30;testsuite-molecules.at:44;Molecules - Translation;molecules;
-31;testsuite-molecules.at:52;Molecules - Periodic translation;molecules;
-32;testsuite-molecules.at:60;Molecules - BROKEN: Rotate to PAS;molecules;
-33;testsuite-fragmentation.at:3;Fragmentation - Checking present config;fragmentation;
-34;testsuite-fragmentation.at:12;Fragmentation - Fragmentation;;
-35;testsuite-fragmentation.at:21;Fragmentation - Fragmentation is at MaxOrder;;
-36;testsuite-tesselation.at:3;Tesselation - Non-Convex Envelope;tesselation;
-37;testsuite-tesselation.at:12;Tesselation - Convex Envelope;;
-38;testsuite-tesselation.at:22;Tesselation - Big non-Convex Envelope;;
-39;testsuite-filling.at:3;Filling - filling empty box;filling;
-40;testsuite-filling.at:17;Filling - BROKEN: suspend in water;filling;
-41;testsuite-analysis.at:3;Analysis - pair correlation;analysis;
-42;testsuite-analysis.at:13;Analysis - pair correlation range test;analysis;
-43;testsuite-analysis.at:28;Analysis - point correlation;analysis;
-44;testsuite-analysis.at:38;Analysis - surface correlation;analysis;
-45;testsuite-analysis.at:48;Analysis - principal axis system;analysis;
-"
-
-# at_fn_validate_ranges NAME...
-# -----------------------------
-# Validate and normalize the test group number contained in each variable
-# NAME. Leading zeroes are treated as decimal.
-at_fn_validate_ranges ()
-{
-  for at_grp
-  do
-    eval at_value=\$$at_grp
-    if test $at_value -lt 1 || test $at_value -gt 45; then
-      $as_echo "invalid test group: $at_value" >&2
-      exit 1
-    fi
-    case $at_value in
-      0*) # We want to treat leading 0 as decimal, like expr and test, but
-	  # AS_VAR_ARITH treats it as octal if it uses $(( )).
-	  # With XSI shells, ${at_value#${at_value%%[1-9]*}} avoids the
-	  # expr fork, but it is not worth the effort to determine if the
-	  # shell supports XSI when the user can just avoid leading 0.
-	  eval $at_grp='`expr $at_value + 0`' ;;
-    esac
-  done
-}
-
-at_prev=
-for at_option
-do
-  # If the previous option needs an argument, assign it.
-  if test -n "$at_prev"; then
-    at_option=$at_prev=$at_option
-    at_prev=
-  fi
-
-  case $at_option in
-  *=*) at_optarg=`expr "x$at_option" : 'x[^=]*=\(.*\)'` ;;
-  *)   at_optarg= ;;
-  esac
-
-  # Accept the important Cygnus configure options, so we can diagnose typos.
-
-  case $at_option in
-    --help | -h )
-	at_help_p=:
-	;;
-
-    --list | -l )
-	at_list_p=:
-	;;
-
-    --version | -V )
-	at_version_p=:
-	;;
-
-    --clean | -c )
-	at_clean=:
-	;;
-
-    --debug | -d )
-	at_debug_p=:
-	;;
-
-    --errexit | -e )
-	at_debug_p=:
-	at_errexit_p=:
-	;;
-
-    --verbose | -v )
-	at_verbose=; at_quiet=:
-	;;
-
-    --trace | -x )
-	at_traceon='set -x'
-	at_trace_echo=echo
-	at_check_filter_trace=at_fn_filter_trace
-	;;
-
-    [0-9] | [0-9][0-9] | [0-9][0-9][0-9] | [0-9][0-9][0-9][0-9])
-	at_fn_validate_ranges at_option
-	as_fn_append at_groups "$at_option "
-	;;
-
-    # Ranges
-    [0-9]- | [0-9][0-9]- | [0-9][0-9][0-9]- | [0-9][0-9][0-9][0-9]-)
-	at_range_start=`echo $at_option |tr -d X-`
-	at_fn_validate_ranges at_range_start
-	at_range=`$as_echo " $at_groups_all " | \
-	  sed -e 's/^.* \('$at_range_start' \)/\1/'`
-	as_fn_append at_groups "$at_range "
-	;;
-
-    -[0-9] | -[0-9][0-9] | -[0-9][0-9][0-9] | -[0-9][0-9][0-9][0-9])
-	at_range_end=`echo $at_option |tr -d X-`
-	at_fn_validate_ranges at_range_end
-	at_range=`$as_echo " $at_groups_all " | \
-	  sed -e 's/\( '$at_range_end'\) .*$/\1/'`
-	as_fn_append at_groups "$at_range "
-	;;
-
-    [0-9]-[0-9] | [0-9]-[0-9][0-9] | [0-9]-[0-9][0-9][0-9] | \
-    [0-9]-[0-9][0-9][0-9][0-9] | [0-9][0-9]-[0-9][0-9] | \
-    [0-9][0-9]-[0-9][0-9][0-9] | [0-9][0-9]-[0-9][0-9][0-9][0-9] | \
-    [0-9][0-9][0-9]-[0-9][0-9][0-9] | \
-    [0-9][0-9][0-9]-[0-9][0-9][0-9][0-9] | \
-    [0-9][0-9][0-9][0-9]-[0-9][0-9][0-9][0-9] )
-	at_range_start=`expr $at_option : '\(.*\)-'`
-	at_range_end=`expr $at_option : '.*-\(.*\)'`
-	if test $at_range_start -gt $at_range_end; then
-	  at_tmp=$at_range_end
-	  at_range_end=$at_range_start
-	  at_range_start=$at_tmp
-	fi
-	at_fn_validate_ranges at_range_start at_range_end
-	at_range=`$as_echo " $at_groups_all " | \
-	  sed -e 's/^.*\( '$at_range_start' \)/\1/' \
-	      -e 's/\( '$at_range_end'\) .*$/\1/'`
-	as_fn_append at_groups "$at_range "
-	;;
-
-    # Directory selection.
-    --directory | -C )
-	at_prev=--directory
-	;;
-    --directory=* )
-	at_change_dir=:
-	at_dir=$at_optarg
-	;;
-
-    # Parallel execution.
-    --jobs | -j )
-	at_jobs=0
-	;;
-    --jobs=* | -j[0-9]* )
-	if test -n "$at_optarg"; then
-	  at_jobs=$at_optarg
-	else
-	  at_jobs=`expr X$at_option : 'X-j\(.*\)'`
-	fi
-	case $at_jobs in *[!0-9]*)
-	  at_optname=`echo " $at_option" | sed 's/^ //; s/[0-9=].*//'`
-	  as_fn_error "non-numeric argument to $at_optname: $at_jobs" ;;
-	esac
-	;;
-
-    # Keywords.
-    --keywords | -k )
-	at_prev=--keywords
-	;;
-    --keywords=* )
-	at_groups_selected=$at_help_all
-	at_save_IFS=$IFS
-	IFS=,
-	set X $at_optarg
-	shift
-	IFS=$at_save_IFS
-	for at_keyword
-	do
-	  at_invert=
-	  case $at_keyword in
-	  '!'*)
-	    at_invert="-v"
-	    at_keyword=`expr "X$at_keyword" : 'X!\(.*\)'`
-	    ;;
-	  esac
-	  # It is on purpose that we match the test group titles too.
-	  at_groups_selected=`$as_echo "$at_groups_selected" |
-	      grep -i $at_invert "^[1-9][^;]*;.*[; ]$at_keyword[ ;]"`
-	done
-	# Smash the newlines.
-	at_groups_selected=`$as_echo "$at_groups_selected" | sed 's/;.*//' |
-	  tr "$as_nl" ' '
-	`
-	as_fn_append at_groups "$at_groups_selected "
-	;;
-
-    *=*)
-	at_envvar=`expr "x$at_option" : 'x\([^=]*\)='`
-	# Reject names that are not valid shell variable names.
-	case $at_envvar in
-	  '' | [0-9]* | *[!_$as_cr_alnum]* )
-	    as_fn_error "invalid variable name: \`$at_envvar'" ;;
-	esac
-	at_value=`$as_echo "$at_optarg" | sed "s/'/'\\\\\\\\''/g"`
-	# Export now, but save eval for later and for debug scripts.
-	export $at_envvar
-	as_fn_append at_debug_args " $at_envvar='$at_value'"
-	;;
-
-     *) $as_echo "$as_me: invalid option: $at_option" >&2
-	$as_echo "Try \`$0 --help' for more information." >&2
-	exit 1
-	;;
-  esac
-done
-
-# Verify our last option didn't require an argument
-if test -n "$at_prev"; then :
-  as_fn_error "\`$at_prev' requires an argument."
-fi
-
-# Selected test groups.
-if test -z "$at_groups"; then
-  at_groups=$at_groups_all
-else
-  # Sort the tests, removing duplicates.
-  at_groups=`$as_echo "$at_groups" | tr ' ' "$as_nl" | sort -nu`
-fi
-
-# Help message.
-if $at_help_p; then
-  cat <<_ATEOF || at_write_fail=1
-Usage: $0 [OPTION]... [VARIABLE=VALUE]... [TESTS]
-
-Run all the tests, or the selected TESTS, given by numeric ranges, and
-save a detailed log file.  Upon failure, create debugging scripts.
-
-Do not change environment variables directly.  Instead, set them via
-command line arguments.  Set \`AUTOTEST_PATH' to select the executables
-to exercise.  Each relative directory is expanded as build and source
-directories relative to the top level of this distribution.
-E.g., from within the build directory /tmp/foo-1.0, invoking this:
-
-  $ $0 AUTOTEST_PATH=bin
-
-is equivalent to the following, assuming the source directory is /src/foo-1.0:
-
-  PATH=/tmp/foo-1.0/bin:/src/foo-1.0/bin:\$PATH $0
-_ATEOF
-cat <<_ATEOF || at_write_fail=1
-
-Operation modes:
-  -h, --help     print the help message, then exit
-  -V, --version  print version number, then exit
-  -c, --clean    remove all the files this test suite might create and exit
-  -l, --list     describes all the tests, or the selected TESTS
-_ATEOF
-cat <<_ATEOF || at_write_fail=1
-
-Execution tuning:
-  -C, --directory=DIR
-                 change to directory DIR before starting
-  -j, --jobs[=N]
-                 Allow N jobs at once; infinite jobs with no arg (default 1)
-  -k, --keywords=KEYWORDS
-                 select the tests matching all the comma-separated KEYWORDS
-                 multiple \`-k' accumulate; prefixed \`!' negates a KEYWORD
-  -e, --errexit  abort as soon as a test fails; implies --debug
-  -v, --verbose  force more detailed output
-                 default for debugging scripts
-  -d, --debug    inhibit clean up and top-level logging
-                 default for debugging scripts
-  -x, --trace    enable tests shell tracing
-_ATEOF
-cat <<_ATEOF || at_write_fail=1
-
-Report bugs to <heber@ins.uni-bonn.de>.
-_ATEOF
-  exit $at_write_fail
-fi
-
-# List of tests.
-if $at_list_p; then
-  cat <<_ATEOF || at_write_fail=1
-Molecuilder 1.0 test suite: Molecular Builder test groups:
-
- NUM: FILE-NAME:LINE     TEST-GROUP-NAME
-      KEYWORDS
-
-_ATEOF
-  # Passing at_groups is tricky.  We cannot use it to form a literal string
-  # or regexp because of the limitation of AIX awk.  And Solaris' awk
-  # doesn't grok more than 99 fields in a record, so we have to use `split'.
-  # at_groups needs to be space-separated for this script to work.
-  case $at_groups in
-    *"$as_nl"* )
-      at_groups=`$as_echo "$at_groups" | tr "$as_nl" ' '` ;;
-  esac
-  $as_echo "$at_groups$as_nl$at_help_all" |
-    awk 'BEGIN { FS = ";" }
-	 NR == 1 {
-	   for (n = split ($ 0, a, " "); n; n--)
-	     selected[a[n]] = 1
-	   next
-	 }
-	 NF > 0 {
-	   if (selected[$ 1]) {
-	     printf " %3d: %-18s %s\n", $ 1, $ 2, $ 3
-	     if ($ 4) {
-	       lmax = 79
-	       indent = "     "
-	       line = indent
-	       len = length (line)
-	       n = split ($ 4, a, " ")
-	       for (i = 1; i <= n; i++) {
-		 l = length (a[i]) + 1
-		 if (i > 1 && len + l > lmax) {
-		   print line
-		   line = indent " " a[i]
-		   len = length (line)
-		 } else {
-		   line = line " " a[i]
-		   len += l
-		 }
-	       }
-	       if (n)
-		 print line
-	     }
-	   }
-	 }' || at_write_fail=1
-  exit $at_write_fail
-fi
-if $at_version_p; then
-  $as_echo "$as_me (Molecuilder 1.0)" &&
-  cat <<\_ATEOF || at_write_fail=1
-
-Copyright (C) 2009 Free Software Foundation, Inc.
-This test suite is free software; the Free Software Foundation gives
-unlimited permission to copy, distribute and modify it.
-_ATEOF
-  exit $at_write_fail
-fi
-
-# Should we print banners?  at_groups is space-separated for entire test,
-# newline-separated if only a subset of the testsuite is run.
-case $at_groups in
-  *' '*' '* | *"$as_nl"*"$as_nl"* )
-      at_print_banners=: ;;
-  * ) at_print_banners=false ;;
-esac
-# Text for banner N, set to empty once printed.
-# Banner 1. testsuite-standard_options.at:1
-# Category starts at test group 1.
-at_banner_text_1="MoleCuilder - standard options"
-# Banner 2. testsuite-specifics.at:1
-# Category starts at test group 8.
-at_banner_text_2="MoleCuilder - Specifics"
-# Banner 3. testsuite-simple_configuration.at:1
-# Category starts at test group 9.
-at_banner_text_3="MoleCuilder - molecular config creation from xyz file and atom adding"
-# Banner 4. testsuite-domain.at:1
-# Category starts at test group 17.
-at_banner_text_4="MoleCuilder - simulation domain"
-# Banner 5. testsuite-graph.at:1
-# Category starts at test group 23.
-at_banner_text_5="MoleCuilder - Graph routines test"
-# Banner 6. testsuite-molecules.at:1
-# Category starts at test group 25.
-at_banner_text_6="MoleCuilder - Molecules"
-# Banner 7. testsuite-fragmentation.at:1
-# Category starts at test group 33.
-at_banner_text_7="MoleCuilder - Fragmentation and Re-fragmentation test"
-# Banner 8. testsuite-tesselation.at:1
-# Category starts at test group 36.
-at_banner_text_8="MoleCuilder - Tesselation test"
-# Banner 9. testsuite-filling.at:1
-# Category starts at test group 39.
-at_banner_text_9="MoleCuilder - Filling in molecules"
-# Banner 10. testsuite-analysis.at:1
-# Category starts at test group 41.
-at_banner_text_10="MoleCuilder - Analysis"
-
-# Take any -C into account.
-if $at_change_dir ; then
-  if test x- = "x$at_dir" ; then
-    at_dir=./-
-  fi
-  test x != "x$at_dir" && cd "$at_dir" \
-    || as_fn_error "unable to change directory"
-  at_dir=`pwd`
-fi
-
-# Load the config files for any default variable assignments.
-for at_file in atconfig atlocal
-do
-  test -r $at_file || continue
-  . ./$at_file || as_fn_error "invalid content: $at_file"
-done
-
-# Autoconf <=2.59b set at_top_builddir instead of at_top_build_prefix:
-: ${at_top_build_prefix=$at_top_builddir}
-
-# Perform any assignments requested during argument parsing.
-eval "$at_debug_args"
-
-# atconfig delivers names relative to the directory the test suite is
-# in, but the groups themselves are run in testsuite-dir/group-dir.
-if test -n "$at_top_srcdir"; then
-  builddir=../..
-  for at_dir_var in srcdir top_srcdir top_build_prefix
-  do
-    eval at_val=\$at_$at_dir_var
-    case $at_val in
-      [\\/$]* | ?:[\\/]* ) at_prefix= ;;
-      *) at_prefix=../../ ;;
-    esac
-    eval "$at_dir_var=\$at_prefix\$at_val"
-  done
-fi
-
-## -------------------- ##
-## Directory structure. ##
-## -------------------- ##
-
-# This is the set of directories and files used by this script
-# (non-literals are capitalized):
-#
-# TESTSUITE         - the testsuite
-# TESTSUITE.log     - summarizes the complete testsuite run
-# TESTSUITE.dir/    - created during a run, remains after -d or failed test
-# + at-groups/      - during a run: status of all groups in run
-# | + NNN/          - during a run: meta-data about test group NNN
-# | | + check-line  - location (source file and line) of current AT_CHECK
-# | | + status      - exit status of current AT_CHECK
-# | | + stdout      - stdout of current AT_CHECK
-# | | + stder1      - stderr, including trace
-# | | + stderr      - stderr, with trace filtered out
-# | | + test-source - portion of testsuite that defines group
-# | | + times       - timestamps for computing duration
-# | | + pass        - created if group passed
-# | | + xpass       - created if group xpassed
-# | | + fail        - created if group failed
-# | | + xfail       - created if group xfailed
-# | | + skip        - created if group skipped
-# + at-stop         - during a run: end the run if this file exists
-# + at-source-lines - during a run: cache of TESTSUITE line numbers for extraction
-# + 0..NNN/         - created for each group NNN, remains after -d or failed test
-# | + TESTSUITE.log - summarizes the group results
-# | + ...           - files created during the group
-
-# The directory the whole suite works in.
-# Should be absolute to let the user `cd' at will.
-at_suite_dir=$at_dir/$as_me.dir
-# The file containing the suite.
-at_suite_log=$at_dir/$as_me.log
-# The directory containing helper files per test group.
-at_helper_dir=$at_suite_dir/at-groups
-# Stop file: if it exists, do not start new jobs.
-at_stop_file=$at_suite_dir/at-stop
-# The fifo used for the job dispatcher.
-at_job_fifo=$at_suite_dir/at-job-fifo
-
-if $at_clean; then
-  test -d "$at_suite_dir" &&
-    find "$at_suite_dir" -type d ! -perm -700 -exec chmod u+rwx \{\} \;
-  rm -f -r "$at_suite_dir" "$at_suite_log"
-  exit $?
-fi
-
-# Don't take risks: use only absolute directories in PATH.
-#
-# For stand-alone test suites (ie. atconfig was not found),
-# AUTOTEST_PATH is relative to `.'.
-#
-# For embedded test suites, AUTOTEST_PATH is relative to the top level
-# of the package.  Then expand it into build/src parts, since users
-# may create executables in both places.
-AUTOTEST_PATH=`$as_echo "$AUTOTEST_PATH" | sed "s|:|$PATH_SEPARATOR|g"`
-at_path=
-as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $AUTOTEST_PATH $PATH
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    test -n "$at_path" && as_fn_append at_path $PATH_SEPARATOR
-case $as_dir in
-  [\\/]* | ?:[\\/]* )
-    as_fn_append at_path "$as_dir"
-    ;;
-  * )
-    if test -z "$at_top_build_prefix"; then
-      # Stand-alone test suite.
-      as_fn_append at_path "$as_dir"
-    else
-      # Embedded test suite.
-      as_fn_append at_path "$at_top_build_prefix$as_dir$PATH_SEPARATOR"
-      as_fn_append at_path "$at_top_srcdir/$as_dir"
-    fi
-    ;;
-esac
-  done
-IFS=$as_save_IFS
-
-
-# Now build and simplify PATH.
-#
-# There might be directories that don't exist, but don't redirect
-# builtins' (eg., cd) stderr directly: Ultrix's sh hates that.
-at_new_path=
-as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $at_path
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    test -d "$as_dir" || continue
-case $as_dir in
-  [\\/]* | ?:[\\/]* ) ;;
-  * ) as_dir=`(cd "$as_dir" && pwd) 2>/dev/null` ;;
-esac
-case $PATH_SEPARATOR$at_new_path$PATH_SEPARATOR in
-  *$PATH_SEPARATOR$as_dir$PATH_SEPARATOR*) ;;
-  $PATH_SEPARATOR$PATH_SEPARATOR) at_new_path=$as_dir ;;
-  *) as_fn_append at_new_path "$PATH_SEPARATOR$as_dir" ;;
-esac
-  done
-IFS=$as_save_IFS
-
-PATH=$at_new_path
-export PATH
-
-# Setting up the FDs.
-
-
-# 5 is the log file.  Not to be overwritten if `-d'.
-if $at_debug_p; then
-  at_suite_log=/dev/null
-else
-  : >"$at_suite_log"
-fi
-exec 5>>"$at_suite_log"
-
-# Banners and logs.
-cat <<\_ASBOX
-## ---------------------------------------------- ##
-## Molecuilder 1.0 test suite: Molecular Builder. ##
-## ---------------------------------------------- ##
-_ASBOX
-{
-  cat <<\_ASBOX
-## ---------------------------------------------- ##
-## Molecuilder 1.0 test suite: Molecular Builder. ##
-## ---------------------------------------------- ##
-_ASBOX
-  echo
-
-  $as_echo "$as_me: command line was:"
-  $as_echo "  \$ $0 $at_cli_args"
-  echo
-
-  # Try to find a few ChangeLogs in case it might help determining the
-  # exact version.  Use the relative dir: if the top dir is a symlink,
-  # find will not follow it (and options to follow the links are not
-  # portable), which would result in no output here.  Prune directories
-  # matching the package tarname, since they tend to be leftovers from
-  # `make dist' or `make distcheck' and contain redundant or stale logs.
-  if test -n "$at_top_srcdir"; then
-    cat <<\_ASBOX
-## ----------- ##
-## ChangeLogs. ##
-## ----------- ##
-_ASBOX
-    echo
-    for at_file in `find "$at_top_srcdir" -name "molecuilder-*" -prune -o -name ChangeLog -print`
-    do
-      $as_echo "$as_me: $at_file:"
-      sed 's/^/| /;10q' $at_file
-      echo
-    done
-
-  fi
-
-  {
-cat <<_ASUNAME
-## --------- ##
-## Platform. ##
-## --------- ##
-
-hostname = `(hostname || uname -n) 2>/dev/null | sed 1q`
-uname -m = `(uname -m) 2>/dev/null || echo unknown`
-uname -r = `(uname -r) 2>/dev/null || echo unknown`
-uname -s = `(uname -s) 2>/dev/null || echo unknown`
-uname -v = `(uname -v) 2>/dev/null || echo unknown`
-
-/usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null || echo unknown`
-/bin/uname -X     = `(/bin/uname -X) 2>/dev/null     || echo unknown`
-
-/bin/arch              = `(/bin/arch) 2>/dev/null              || echo unknown`
-/usr/bin/arch -k       = `(/usr/bin/arch -k) 2>/dev/null       || echo unknown`
-/usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null || echo unknown`
-/usr/bin/hostinfo      = `(/usr/bin/hostinfo) 2>/dev/null      || echo unknown`
-/bin/machine           = `(/bin/machine) 2>/dev/null           || echo unknown`
-/usr/bin/oslevel       = `(/usr/bin/oslevel) 2>/dev/null       || echo unknown`
-/bin/universe          = `(/bin/universe) 2>/dev/null          || echo unknown`
-
-_ASUNAME
-
-as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $PATH
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    $as_echo "PATH: $as_dir"
-  done
-IFS=$as_save_IFS
-
-}
-  echo
-
-  # Contents of the config files.
-  for at_file in atconfig atlocal
-  do
-    test -r $at_file || continue
-    $as_echo "$as_me: $at_file:"
-    sed 's/^/| /' $at_file
-    echo
-  done
-} >&5
-
-
-## ------------------------- ##
-## Autotest shell functions. ##
-## ------------------------- ##
-
-# at_fn_banner NUMBER
-# -------------------
-# Output banner NUMBER, provided the testsuite is running multiple groups and
-# this particular banner has not yet been printed.
-at_fn_banner ()
-{
-  $at_print_banners || return 0
-  eval at_banner_text=\$at_banner_text_$1
-  test "x$at_banner_text" = x && return 0
-  eval at_banner_text_$1=
-  $as_echo "$as_nl$at_banner_text$as_nl"
-} # at_fn_banner
-
-# at_fn_check_prepare_notrace REASON LINE
-# ---------------------------------------
-# Perform AT_CHECK preparations for the command at LINE for an untraceable
-# command; REASON is the reason for disabling tracing.
-at_fn_check_prepare_notrace ()
-{
-  $at_trace_echo "Not enabling shell tracing (command contains $1)"
-  $as_echo "$2" >"$at_check_line_file"
-  at_check_trace=: at_check_filter=:
-  : >"$at_stdout"; : >"$at_stderr"
-}
-
-# at_fn_check_prepare_trace LINE
-# ------------------------------
-# Perform AT_CHECK preparations for the command at LINE for a traceable
-# command.
-at_fn_check_prepare_trace ()
-{
-  $as_echo "$1" >"$at_check_line_file"
-  at_check_trace=$at_traceon at_check_filter=$at_check_filter_trace
-  : >"$at_stdout"; : >"$at_stderr"
-}
-
-# at_fn_check_prepare_dynamic COMMAND LINE
-# ----------------------------------------
-# Decide if COMMAND at LINE is traceable at runtime, and call the appropriate
-# preparation function.
-at_fn_check_prepare_dynamic ()
-{
-  case $1 in
-    *$as_nl*)
-      at_fn_check_prepare_notrace 'an embedded newline' "$2" ;;
-    *)
-      at_fn_check_prepare_trace "$2" ;;
-  esac
-}
-
-# at_fn_filter_trace
-# ------------------
-# Remove the lines in the file "$at_stderr" generated by "set -x" and print
-# them to stderr.
-at_fn_filter_trace ()
-{
-  mv "$at_stderr" "$at_stder1"
-  grep '^ *+' "$at_stder1" >&2
-  grep -v '^ *+' "$at_stder1" >"$at_stderr"
-}
-
-# at_fn_log_failure FILE-LIST
-# ---------------------------
-# Copy the files in the list on stdout with a "> " prefix, and exit the shell
-# with a failure exit code.
-at_fn_log_failure ()
-{
-  for file
-    do $as_echo "$file:"; sed 's/^/> /' "$file"; done
-  echo 1 > "$at_status_file"
-  exit 1
-}
-
-# at_fn_check_skip EXIT-CODE LINE
-# -------------------------------
-# Check whether EXIT-CODE is a special exit code (77 or 99), and if so exit
-# the test group subshell with that same exit code. Use LINE in any report
-# about test failure.
-at_fn_check_skip ()
-{
-  case $1 in
-    99) echo 99 > "$at_status_file"; at_failed=:
-	$as_echo "$2: hard failure"; exit 99;;
-    77) echo 77 > "$at_status_file"; exit 77;;
-  esac
-}
-
-# at_fn_check_status EXPECTED EXIT-CODE LINE
-# ------------------------------------------
-# Check whether EXIT-CODE is the EXPECTED exit code, and if so do nothing.
-# Otherwise, if it is 77 or 99, exit the test group subshell with that same
-# exit code; if it is anything else print an error message referring to LINE,
-# and fail the test.
-at_fn_check_status ()
-{
-  case $2 in
-    $1 ) ;;
-    77) echo 77 > "$at_status_file"; exit 77;;
-    99) echo 99 > "$at_status_file"; at_failed=:
-	$as_echo "$3: hard failure"; exit 99;;
-    *) $as_echo "$3: exit code was $2, expected $1"
-      at_failed=:;;
-  esac
-}
-
-# at_fn_diff_devnull FILE
-# -----------------------
-# Emit a diff between /dev/null and FILE. Uses "test -s" to avoid useless diff
-# invocations.
-at_fn_diff_devnull ()
-{
-  test -s "$1" || return 0
-  $at_diff "$at_devnull" "$1"
-}
-
-# at_fn_test NUMBER
-# -----------------
-# Parse out test NUMBER from the tail of this file.
-at_fn_test ()
-{
-  eval at_sed=\$at_sed$1
-  sed "$at_sed" "$at_myself" > "$at_test_source"
-}
-
-# at_fn_create_debugging_script
-# -----------------------------
-# Create the debugging script $at_group_dir/run which will reproduce the
-# current test group.
-at_fn_create_debugging_script ()
-{
-  {
-    echo "#! /bin/sh" &&
-    echo 'test "${ZSH_VERSION+set}" = set && alias -g '\''${1+"$@"}'\''='\''"$@"'\''' &&
-    $as_echo "cd '$at_dir'" &&
-    $as_echo "exec \${CONFIG_SHELL-$SHELL} \"$at_myself\" -v -d $at_debug_args $at_group \${1+\"\$@\"}" &&
-    echo 'exit 1'
-  } >"$at_group_dir/run" &&
-  chmod +x "$at_group_dir/run"
-}
-
-## -------------------------------- ##
-## End of autotest shell functions. ##
-## -------------------------------- ##
-{
-  cat <<\_ASBOX
-## ---------------- ##
-## Tested programs. ##
-## ---------------- ##
-_ASBOX
-  echo
-} >&5
-
-# Report what programs are being tested.
-for at_program in : $at_tested
-do
-  test "$at_program" = : && continue
-  case $at_program in
-    [\\/]* | ?:[\\/]* ) $at_program_=$at_program ;;
-    * )
-    as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
-for as_dir in $PATH
-do
-  IFS=$as_save_IFS
-  test -z "$as_dir" && as_dir=.
-    test -f "$as_dir/$at_program" && break
-  done
-IFS=$as_save_IFS
-
-    at_program_=$as_dir/$at_program ;;
-  esac
-  if test -f "$at_program_"; then
-    {
-      $as_echo "$at_srcdir/testsuite.at:6: $at_program_ --version"
-      "$at_program_" --version </dev/null
-      echo
-    } >&5 2>&1
-  else
-    as_fn_error "cannot find $at_program" "$LINENO" 5
-  fi
-done
-
-{
-  cat <<\_ASBOX
-## ------------------ ##
-## Running the tests. ##
-## ------------------ ##
-_ASBOX
-} >&5
-
-at_start_date=`date`
-at_start_time=`date +%s 2>/dev/null`
-$as_echo "$as_me: starting at: $at_start_date" >&5
-
-# Create the master directory if it doesn't already exist.
-as_dir="$at_suite_dir"; as_fn_mkdir_p ||
-  as_fn_error "cannot create \`$at_suite_dir'" "$LINENO" 5
-
-# Can we diff with `/dev/null'?  DU 5.0 refuses.
-if diff /dev/null /dev/null >/dev/null 2>&1; then
-  at_devnull=/dev/null
-else
-  at_devnull=$at_suite_dir/devnull
-  >"$at_devnull"
-fi
-
-# Use `diff -u' when possible.
-if at_diff=`diff -u "$at_devnull" "$at_devnull" 2>&1` && test -z "$at_diff"
-then
-  at_diff='diff -u'
-else
-  at_diff=diff
-fi
-
-# Get the last needed group.
-for at_group in : $at_groups; do :; done
-
-# Extract the start and end lines of each test group at the tail
-# of this file
-awk '
-BEGIN { FS="" }
-/^#AT_START_/ {
-  start = NR
-}
-/^#AT_STOP_/ {
-  test = substr ($ 0, 10)
-  print "at_sed" test "=\"1," start "d;" (NR-1) "q\""
-  if (test == "'"$at_group"'") exit
-}' "$at_myself" > "$at_suite_dir/at-source-lines" &&
-. "$at_suite_dir/at-source-lines" ||
-  as_fn_error "cannot create test line number cache" "$LINENO" 5
-rm -f "$at_suite_dir/at-source-lines"
-
-# Set number of jobs for `-j'; avoid more jobs than test groups.
-set X $at_groups; shift; at_max_jobs=$#
-if test $at_max_jobs -eq 0; then
-  at_jobs=1
-fi
-if test $at_jobs -ne 1 &&
-   { test $at_jobs -eq 0 || test $at_jobs -gt $at_max_jobs; }; then
-  at_jobs=$at_max_jobs
-fi
-
-# If parallel mode, don't output banners, don't split summary lines.
-if test $at_jobs -ne 1; then
-  at_print_banners=false
-  at_quiet=:
-fi
-
-# Set up helper dirs.
-rm -rf "$at_helper_dir" &&
-mkdir "$at_helper_dir" &&
-cd "$at_helper_dir" &&
-{ test -z "$at_groups" || mkdir $at_groups; } ||
-as_fn_error "testsuite directory setup failed" "$LINENO" 5
-
-# Functions for running a test group.  We leave the actual
-# test group execution outside of a shell function in order
-# to avoid hitting zsh 4.x exit status bugs.
-
-# at_fn_group_prepare
-# -------------------
-# Prepare running a test group.
-at_fn_group_prepare ()
-{
-  # The directory for additional per-group helper files.
-  at_job_dir=$at_helper_dir/$at_group
-  # The file containing the location of the last AT_CHECK.
-  at_check_line_file=$at_job_dir/check-line
-  # The file containing the exit status of the last command.
-  at_status_file=$at_job_dir/status
-  # The files containing the output of the tested commands.
-  at_stdout=$at_job_dir/stdout
-  at_stder1=$at_job_dir/stder1
-  at_stderr=$at_job_dir/stderr
-  # The file containing the code for a test group.
-  at_test_source=$at_job_dir/test-source
-  # The file containing dates.
-  at_times_file=$at_job_dir/times
-
-  # Be sure to come back to the top test directory.
-  cd "$at_suite_dir"
-
-  # Clearly separate the test groups when verbose.
-  $at_first || $at_verbose echo
-
-  at_group_normalized=$at_group
-
-  eval 'while :; do
-    case $at_group_normalized in #(
-    '"$at_format"'*) break;;
-    esac
-    at_group_normalized=0$at_group_normalized
-  done'
-
-
-  # Create a fresh directory for the next test group, and enter.
-  # If one already exists, the user may have invoked ./run from
-  # within that directory; we remove the contents, but not the
-  # directory itself, so that we aren't pulling the rug out from
-  # under the shell's notion of the current directory.
-  at_group_dir=$at_suite_dir/$at_group_normalized
-  at_group_log=$at_group_dir/$as_me.log
-  if test -d "$at_group_dir"; then
-  find "$at_group_dir" -type d ! -perm -700 -exec chmod u+rwx {} \;
-  rm -fr "$at_group_dir"/* "$at_group_dir"/.[!.] "$at_group_dir"/.??*
-fi ||
-    { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: test directory for $at_group_normalized could not be cleaned." >&5
-$as_echo "$as_me: WARNING: test directory for $at_group_normalized could not be cleaned." >&2;}
-  # Be tolerant if the above `rm' was not able to remove the directory.
-  as_dir="$at_group_dir"; as_fn_mkdir_p
-
-  echo 0 > "$at_status_file"
-
-  # In verbose mode, append to the log file *and* show on
-  # the standard output; in quiet mode only write to the log.
-  if test -z "$at_verbose"; then
-    at_tee_pipe='tee -a "$at_group_log"'
-  else
-    at_tee_pipe='cat >> "$at_group_log"'
-  fi
-}
-
-# at_fn_group_postprocess
-# -----------------------
-# Perform cleanup after running a test group.
-at_fn_group_postprocess ()
-{
-  # Be sure to come back to the suite directory, in particular
-  # since below we might `rm' the group directory we are in currently.
-  cd "$at_suite_dir"
-
-  if test ! -f "$at_check_line_file"; then
-    sed "s/^ */$as_me: WARNING: /" <<_ATEOF
-      A failure happened in a test group before any test could be
-      run. This means that test suite is improperly designed.  Please
-      report this failure to <heber@ins.uni-bonn.de>.
-_ATEOF
-    $as_echo "$at_setup_line" >"$at_check_line_file"
-    at_status=99
-  fi
-  $at_verbose $as_echo_n "$at_group. $at_setup_line: "
-  $as_echo_n "$at_group. $at_setup_line: " >> "$at_group_log"
-  case $at_xfail:$at_status in
-    *:99)
-	at_msg='FAILED ('`cat "$at_check_line_file"`')'
-	at_res=fail
-	at_errexit=$at_errexit_p
-	;;
-    yes:0)
-	at_msg="UNEXPECTED PASS"
-	at_res=xpass
-	at_errexit=$at_errexit_p
-	;;
-    no:0)
-	at_msg="ok"
-	at_res=pass
-	at_errexit=false
-	;;
-    *:77)
-	at_msg='skipped ('`cat "$at_check_line_file"`')'
-	at_res=skip
-	at_errexit=false
-	;;
-    yes:*)
-	at_msg='expected failure ('`cat "$at_check_line_file"`')'
-	at_res=xfail
-	at_errexit=false
-	;;
-    no:*)
-	at_msg='FAILED ('`cat "$at_check_line_file"`')'
-	at_res=fail
-	at_errexit=$at_errexit_p
-	;;
-  esac
-  echo "$at_res" > "$at_job_dir/$at_res"
-  # In parallel mode, output the summary line only afterwards.
-  if test $at_jobs -ne 1 && test -n "$at_verbose"; then
-    $as_echo "$at_desc_line $at_msg"
-  else
-    # Make sure there is a separator even with long titles.
-    $as_echo " $at_msg"
-  fi
-  at_log_msg="$at_group. $at_desc ($at_setup_line): $at_msg"
-  case $at_status in
-    0|77)
-      # $at_times_file is only available if the group succeeded.
-      # We're not including the group log, so the success message
-      # is written in the global log separately.  But we also
-      # write to the group log in case they're using -d.
-      if test -f "$at_times_file"; then
-	at_log_msg="$at_log_msg     ("`sed 1d "$at_times_file"`')'
-	rm -f "$at_times_file"
-      fi
-      $as_echo "$at_log_msg" >> "$at_group_log"
-      $as_echo "$at_log_msg" >&5
-
-      # Cleanup the group directory, unless the user wants the files.
-      if $at_debug_p; then
-	at_fn_create_debugging_script
-      else
-	if test -d "$at_group_dir"; then
-	  find "$at_group_dir" -type d ! -perm -700 -exec chmod u+rwx \{\} \;
-	  rm -fr "$at_group_dir"
-	fi
-	rm -f "$at_test_source"
-      fi
-      ;;
-    *)
-      # Upon failure, include the log into the testsuite's global
-      # log.  The failure message is written in the group log.  It
-      # is later included in the global log.
-      $as_echo "$at_log_msg" >> "$at_group_log"
-
-      # Upon failure, keep the group directory for autopsy, and create
-      # the debugging script.  With -e, do not start any further tests.
-      at_fn_create_debugging_script
-      if $at_errexit; then
-	echo stop > "$at_stop_file"
-      fi
-      ;;
-  esac
-}
-
-
-## ------------ ##
-## Driver loop. ##
-## ------------ ##
-
-
-if (set -m && set +m && set +b) >/dev/null 2>&1; then
-  set +b
-  at_job_control_on='set -m' at_job_control_off='set +m' at_job_group=-
-else
-  at_job_control_on=: at_job_control_off=: at_job_group=
-fi
-
-for at_signal in 1 2 15; do
-  trap 'set +x; set +e
-	$at_job_control_off
-	at_signal='"$at_signal"'
-	echo stop > "$at_stop_file"
-	trap "" $at_signal
-	at_pgids=
-	for at_pgid in `jobs -p 2>/dev/null`; do
-	  at_pgids="$at_pgids $at_job_group$at_pgid"
-	done
-	test -z "$at_pgids" || kill -$at_signal $at_pgids 2>/dev/null
-	wait
-	if test "$at_jobs" -eq 1 || test -z "$at_verbose"; then
-	  echo >&2
-	fi
-	at_signame=`kill -l $at_signal 2>&1 || echo $at_signal`
-	set x $at_signame
-	test 1 -gt 2 && at_signame=$at_signal
-	{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: caught signal $at_signame, bailing out" >&5
-$as_echo "$as_me: WARNING: caught signal $at_signame, bailing out" >&2;}
-	as_fn_arith 128 + $at_signal && exit_status=$as_val
-	as_fn_exit $exit_status' $at_signal
-done
-
-rm -f "$at_stop_file"
-at_first=:
-
-if test $at_jobs -ne 1 &&
-     rm -f "$at_job_fifo" &&
-     test -n "$at_job_group" &&
-     ( mkfifo "$at_job_fifo" && trap 'exit 1' PIPE STOP TSTP ) 2>/dev/null
-then
-  # FIFO job dispatcher.
-
-  trap 'at_pids=
-	for at_pid in `jobs -p`; do
-	  at_pids="$at_pids $at_job_group$at_pid"
-	done
-	if test -n "$at_pids"; then
-	  at_sig=TSTP
-	  test "${TMOUT+set}" = set && at_sig=STOP
-	  kill -$at_sig $at_pids 2>/dev/null
-	fi
-	kill -STOP $$
-	test -z "$at_pids" || kill -CONT $at_pids 2>/dev/null' TSTP
-
-  echo
-  # Turn jobs into a list of numbers, starting from 1.
-  at_joblist=`$as_echo " $at_groups_all " | \
-    sed 's/\( '$at_jobs'\) .*/\1/'`
-
-  set X $at_joblist
-  shift
-  for at_group in $at_groups; do
-    $at_job_control_on 2>/dev/null
-    (
-      # Start one test group.
-      $at_job_control_off
-      exec 6>"$at_job_fifo"
-      trap 'set +x; set +e
-	    trap "" PIPE
-	    echo stop > "$at_stop_file"
-	    echo token >&6
-	    as_fn_exit 141' PIPE
-      at_fn_group_prepare
-      if cd "$at_group_dir" &&
-	 at_fn_test $at_group &&
-	 . "$at_test_source" # AT_JOB_FIFO_FD>&-
-      then :; else
-	{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unable to parse test group: $at_group" >&5
-$as_echo "$as_me: WARNING: unable to parse test group: $at_group" >&2;}
-	at_failed=:
-      fi
-      at_fn_group_postprocess
-      echo token >&6
-    ) &
-    $at_job_control_off
-    if $at_first; then
-      at_first=false
-      exec 6<"$at_job_fifo"
-    fi
-    shift # Consume one token.
-    if test $# -gt 0; then :; else
-      read at_token <&6 || break
-      set x $*
-    fi
-    test -f "$at_stop_file" && break
-  done
-  # Read back the remaining ($at_jobs - 1) tokens.
-  set X $at_joblist
-  shift
-  if test $# -gt 0; then
-    shift
-    for at_job
-    do
-      read at_token
-    done <&6
-  fi
-  exec 6<&-
-  wait
-else
-  # Run serially, avoid forks and other potential surprises.
-  for at_group in $at_groups; do
-    at_fn_group_prepare
-    if cd "$at_group_dir" &&
-       at_fn_test $at_group &&
-       . "$at_test_source"; then :; else
-      { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unable to parse test group: $at_group" >&5
-$as_echo "$as_me: WARNING: unable to parse test group: $at_group" >&2;}
-      at_failed=:
-    fi
-    at_fn_group_postprocess
-    test -f "$at_stop_file" && break
-    at_first=false
-  done
-fi
-
-# Wrap up the test suite with summary statistics.
-cd "$at_helper_dir"
-
-# Use ?..???? when the list must remain sorted, the faster * otherwise.
-at_pass_list=`for f in */pass; do echo $f; done | sed '/\*/d; s,/pass,,'`
-at_skip_list=`for f in */skip; do echo $f; done | sed '/\*/d; s,/skip,,'`
-at_xfail_list=`for f in */xfail; do echo $f; done | sed '/\*/d; s,/xfail,,'`
-at_xpass_list=`for f in ?/xpass ??/xpass ???/xpass ????/xpass; do
-		 echo $f; done | sed '/?/d; s,/xpass,,'`
-at_fail_list=`for f in ?/fail ??/fail ???/fail ????/fail; do
-		echo $f; done | sed '/?/d; s,/fail,,'`
-
-set X $at_pass_list $at_xpass_list $at_xfail_list $at_fail_list $at_skip_list
-shift; at_group_count=$#
-set X $at_xpass_list; shift; at_xpass_count=$#; at_xpass_list=$*
-set X $at_xfail_list; shift; at_xfail_count=$#
-set X $at_fail_list; shift; at_fail_count=$#; at_fail_list=$*
-set X $at_skip_list; shift; at_skip_count=$#
-
-as_fn_arith $at_group_count - $at_skip_count && at_run_count=$as_val
-as_fn_arith $at_xpass_count + $at_fail_count && at_unexpected_count=$as_val
-as_fn_arith $at_xfail_count + $at_fail_count && at_total_fail_count=$as_val
-
-# Back to the top directory.
-cd "$at_dir"
-rm -rf "$at_helper_dir"
-
-# Compute the duration of the suite.
-at_stop_date=`date`
-at_stop_time=`date +%s 2>/dev/null`
-$as_echo "$as_me: ending at: $at_stop_date" >&5
-case $at_start_time,$at_stop_time in
-  [0-9]*,[0-9]*)
-    as_fn_arith $at_stop_time - $at_start_time && at_duration_s=$as_val
-    as_fn_arith $at_duration_s / 60 && at_duration_m=$as_val
-    as_fn_arith $at_duration_m / 60 && at_duration_h=$as_val
-    as_fn_arith $at_duration_s % 60 && at_duration_s=$as_val
-    as_fn_arith $at_duration_m % 60 && at_duration_m=$as_val
-    at_duration="${at_duration_h}h ${at_duration_m}m ${at_duration_s}s"
-    $as_echo "$as_me: test suite duration: $at_duration" >&5
-    ;;
-esac
-
-echo
-cat <<\_ASBOX
-## ------------- ##
-## Test results. ##
-## ------------- ##
-_ASBOX
-echo
-{
-  echo
-  cat <<\_ASBOX
-## ------------- ##
-## Test results. ##
-## ------------- ##
-_ASBOX
-  echo
-} >&5
-
-if test $at_run_count = 1; then
-  at_result="1 test"
-  at_were=was
-else
-  at_result="$at_run_count tests"
-  at_were=were
-fi
-if $at_errexit_p && test $at_unexpected_count != 0; then
-  if test $at_xpass_count = 1; then
-    at_result="$at_result $at_were run, one passed"
-  else
-    at_result="$at_result $at_were run, one failed"
-  fi
-  at_result="$at_result unexpectedly and inhibited subsequent tests."
-else
-  # Don't you just love exponential explosion of the number of cases?
-  case $at_xpass_count:$at_fail_count:$at_xfail_count in
-    # So far, so good.
-    0:0:0) at_result="$at_result $at_were successful." ;;
-    0:0:*) at_result="$at_result behaved as expected." ;;
-
-    # Some unexpected failures
-    0:*:0) at_result="$at_result $at_were run,
-$at_fail_count failed unexpectedly." ;;
-
-    # Some failures, both expected and unexpected
-    0:*:1) at_result="$at_result $at_were run,
-$at_total_fail_count failed ($at_xfail_count expected failure)." ;;
-    0:*:*) at_result="$at_result $at_were run,
-$at_total_fail_count failed ($at_xfail_count expected failures)." ;;
-
-    # No unexpected failures, but some xpasses
-    *:0:*) at_result="$at_result $at_were run,
-$at_xpass_count passed unexpectedly." ;;
-
-    # No expected failures, but failures and xpasses
-    *:1:0) at_result="$at_result $at_were run,
-$at_unexpected_count did not behave as expected ($at_fail_count unexpected failure)." ;;
-    *:*:0) at_result="$at_result $at_were run,
-$at_unexpected_count did not behave as expected ($at_fail_count unexpected failures)." ;;
-
-    # All of them.
-    *:*:1) at_result="$at_result $at_were run,
-$at_xpass_count passed unexpectedly,
-$at_total_fail_count failed ($at_xfail_count expected failure)." ;;
-    *:*:*) at_result="$at_result $at_were run,
-$at_xpass_count passed unexpectedly,
-$at_total_fail_count failed ($at_xfail_count expected failures)." ;;
-  esac
-
-  if test $at_skip_count = 0 && test $at_run_count -gt 1; then
-    at_result="All $at_result"
-  fi
-fi
-
-# Now put skips in the mix.
-case $at_skip_count in
-  0) ;;
-  1) at_result="$at_result
-1 test was skipped." ;;
-  *) at_result="$at_result
-$at_skip_count tests were skipped." ;;
-esac
-
-if test $at_unexpected_count = 0; then
-  echo "$at_result"
-  echo "$at_result" >&5
-else
-  echo "ERROR: $at_result" >&2
-  echo "ERROR: $at_result" >&5
-  {
-    echo
-    cat <<\_ASBOX
-## ------------------------ ##
-## Summary of the failures. ##
-## ------------------------ ##
-_ASBOX
-
-    # Summary of failed and skipped tests.
-    if test $at_fail_count != 0; then
-      echo "Failed tests:"
-      $SHELL "$at_myself" $at_fail_list --list
-      echo
-    fi
-    if test $at_skip_count != 0; then
-      echo "Skipped tests:"
-      $SHELL "$at_myself" $at_skip_list --list
-      echo
-    fi
-    if test $at_xpass_count != 0; then
-      echo "Unexpected passes:"
-      $SHELL "$at_myself" $at_xpass_list --list
-      echo
-    fi
-    if test $at_fail_count != 0; then
-      cat <<\_ASBOX
-## ---------------------- ##
-## Detailed failed tests. ##
-## ---------------------- ##
-_ASBOX
-      echo
-      for at_group in $at_fail_list
-      do
-	at_group_normalized=$at_group
-
-  eval 'while :; do
-    case $at_group_normalized in #(
-    '"$at_format"'*) break;;
-    esac
-    at_group_normalized=0$at_group_normalized
-  done'
-
-	cat "$at_suite_dir/$at_group_normalized/$as_me.log"
-	echo
-      done
-      echo
-    fi
-    if test -n "$at_top_srcdir"; then
-      sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX
-## ${at_top_build_prefix}config.log ##
-_ASBOX
-      sed 's/^/| /' ${at_top_build_prefix}config.log
-      echo
-    fi
-  } >&5
-
-  sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX
-## $as_me.log was created. ##
-_ASBOX
-
-  echo
-  if $at_debug_p; then
-    at_msg='per-test log files'
-  else
-    at_msg="\`${at_testdir+${at_testdir}/}$as_me.log'"
-  fi
-  $as_echo "Please send $at_msg and all information you think might help:
-
-   To: <heber@ins.uni-bonn.de>
-   Subject: [Molecuilder 1.0] $as_me: $at_fail_list${at_fail_list:+ failed${at_xpass_list:+, }}$at_xpass_list${at_xpass_list:+ passed unexpectedly}
-
-You may investigate any problem if you feel able to do so, in which
-case the test suite provides a good starting point.  Its output may
-be found below \`${at_testdir+${at_testdir}/}$as_me.dir'.
-"
-  exit 1
-fi
-
-exit 0
-
-## ------------- ##
-## Actual tests. ##
-## ------------- ##
-#AT_START_1
-# 1. testsuite-standard_options.at:3: Standard Options - verbosity
-at_setup_line='testsuite-standard_options.at:3'
-at_fn_banner 1
-at_desc="Standard Options - verbosity"
-at_desc_line="  1: $at_desc                   "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "1. testsuite-standard_options.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:5: pwd"
-at_fn_check_prepare_trace "testsuite-standard_options.at:5"
-( $at_check_trace; pwd
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-echo stdout:; cat "$at_stdout"
-at_fn_check_skip $at_status "$at_srcdir/testsuite-standard_options.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:6: ../../molecuilder -v 1"
-at_fn_check_prepare_trace "testsuite-standard_options.at:6"
-( $at_check_trace; ../../molecuilder -v 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:7: fgrep olecuilder stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:7"
-( $at_check_trace; fgrep olecuilder stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_1
-#AT_START_2
-# 2. testsuite-standard_options.at:11: Standard Options - help screen
-at_setup_line='testsuite-standard_options.at:11'
-at_fn_banner 1
-at_desc="Standard Options - help screen"
-at_desc_line="  2: $at_desc                 "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "2. testsuite-standard_options.at:11: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:13: ../../molecuilder -h"
-at_fn_check_prepare_trace "testsuite-standard_options.at:13"
-( $at_check_trace; ../../molecuilder -h
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:14: fgrep \"Give this help screen\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:14"
-( $at_check_trace; fgrep "Give this help screen" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:14"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_2
-#AT_START_3
-# 3. testsuite-standard_options.at:18: Standard Options - no element database
-at_setup_line='testsuite-standard_options.at:18'
-at_fn_banner 1
-at_desc="Standard Options - no element database"
-at_desc_line="  3: $at_desc         "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "3. testsuite-standard_options.at:18: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:20: ../../molecuilder -e"
-at_fn_check_prepare_trace "testsuite-standard_options.at:20"
-( $at_check_trace; ../../molecuilder -e
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-standard_options.at:20"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:21: fgrep \"Not enough or invalid arguments\" stderr"
-at_fn_check_prepare_trace "testsuite-standard_options.at:21"
-( $at_check_trace; fgrep "Not enough or invalid arguments" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:21"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_3
-#AT_START_4
-# 4. testsuite-standard_options.at:25: Standard Options - element database
-at_setup_line='testsuite-standard_options.at:25'
-at_fn_banner 1
-at_desc="Standard Options - element database"
-at_desc_line="  4: $at_desc            "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "4. testsuite-standard_options.at:25: testing ..."
-  $at_traceon
-
-
-cat >elements.db <<'_ATEOF'
-#	Covalent	radius	of	each	element	in	Angstroem	from	CSD	(binding	is:	[Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t]	with	t	=	0.4A
-#Element	Name	Symbol	Period	Group	Block	Atomic	Number	AtomicWeight	Covalent	Radius	vdW	Radius
-Hydrogen	H	1	1	s	1	1.008	0.23	1.09
-Helium	He	1	18	p	2	4.003	1.5	1.4
-_ATEOF
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:32: ../../molecuilder test.conf -e ./"
-at_fn_check_prepare_trace "testsuite-standard_options.at:32"
-( $at_check_trace; ../../molecuilder test.conf -e ./
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:32"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:33: grep -E \"Using.*as elements database.\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:33"
-( $at_check_trace; grep -E "Using.*as elements database." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:33"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:34: fgrep \"Element list loaded successfully.\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:34"
-( $at_check_trace; fgrep "Element list loaded successfully." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:34"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:35: fgrep \"Something went wrong while parsing the other databases!\" stderr"
-at_fn_check_prepare_trace "testsuite-standard_options.at:35"
-( $at_check_trace; fgrep "Something went wrong while parsing the other databases!" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:35"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_4
-#AT_START_5
-# 5. testsuite-standard_options.at:39: Standard Options - bond length table
-at_setup_line='testsuite-standard_options.at:39'
-at_fn_banner 1
-at_desc="Standard Options - bond length table"
-at_desc_line="  5: $at_desc           "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "5. testsuite-standard_options.at:39: testing ..."
-  $at_traceon
-
-
-cat >bondlength.db <<'_ATEOF'
-# bond length database
-	1	2
-1	1.	0.
-2	0.	0.
-_ATEOF
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:46: ../../molecuilder test.conf -g bondlength.db"
-at_fn_check_prepare_trace "testsuite-standard_options.at:46"
-( $at_check_trace; ../../molecuilder test.conf -g bondlength.db
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:46"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:47: grep -E \"Using.*as bond length table.\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:47"
-( $at_check_trace; grep -E "Using.*as bond length table." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:47"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_5
-#AT_START_6
-# 6. testsuite-standard_options.at:51: Standard Options - fast trajectories
-at_setup_line='testsuite-standard_options.at:51'
-at_fn_banner 1
-at_desc="Standard Options - fast trajectories"
-at_desc_line="  6: $at_desc           "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "6. testsuite-standard_options.at:51: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:53: ../../molecuilder test.conf -n"
-at_fn_check_prepare_trace "testsuite-standard_options.at:53"
-( $at_check_trace; ../../molecuilder test.conf -n
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:53"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:54: fgrep \"I won't parse trajectories\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:54"
-( $at_check_trace; fgrep "I won't parse trajectories" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:54"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_6
-#AT_START_7
-# 7. testsuite-standard_options.at:58: Standard Options - molecule default name
-at_setup_line='testsuite-standard_options.at:58'
-at_fn_banner 1
-at_desc="Standard Options - molecule default name"
-at_desc_line="  7: $at_desc       "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "7. testsuite-standard_options.at:58: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:60: ../../molecuilder test.conf -X test"
-at_fn_check_prepare_trace "testsuite-standard_options.at:60"
-( $at_check_trace; ../../molecuilder test.conf -X test
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:60"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-standard_options.at:61: fgrep \"Default name of new molecules set to test.\" stdout"
-at_fn_check_prepare_trace "testsuite-standard_options.at:61"
-( $at_check_trace; fgrep "Default name of new molecules set to test." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-standard_options.at:61"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_7
-#AT_START_8
-# 8. testsuite-specifics.at:3: Specifics - MPQC basis
-at_setup_line='testsuite-specifics.at:3'
-at_fn_banner 2
-at_desc="Specifics - MPQC basis"
-at_desc_line="  8: $at_desc                         "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "8. testsuite-specifics.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-specifics.at:5: pwd"
-at_fn_check_prepare_trace "testsuite-specifics.at:5"
-( $at_check_trace; pwd
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-echo stdout:; cat "$at_stdout"
-at_fn_check_skip $at_status "$at_srcdir/testsuite-specifics.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-specifics.at:6: ../../molecuilder test.conf -v 1 -M test"
-at_fn_check_prepare_trace "testsuite-specifics.at:6"
-( $at_check_trace; ../../molecuilder test.conf -v 1 -M test
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-specifics.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-specifics.at:7: fgrep \"Setting MPQC basis to test.\" stdout"
-at_fn_check_prepare_trace "testsuite-specifics.at:7"
-( $at_check_trace; fgrep "Setting MPQC basis to test." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-specifics.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_8
-#AT_START_9
-# 9. testsuite-simple_configuration.at:3: Simple configuration - xyz file generation
-at_setup_line='testsuite-simple_configuration.at:3'
-at_fn_banner 3
-at_desc="Simple configuration - xyz file generation"
-at_desc_line="  9: $at_desc     "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "9. testsuite-simple_configuration.at:3: testing ..."
-  $at_traceon
-
-
-cat >test.xyz <<'_ATEOF'
-1
- # test configuration, created by molecuilder test suite
-H	10.	10.	10.
-_ATEOF
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:9: file=test.xyz; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:9"
-( $at_check_trace; file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:9"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_9
-#AT_START_10
-# 10. testsuite-simple_configuration.at:13: Simple configuration - parsing xyz file
-at_setup_line='testsuite-simple_configuration.at:13'
-at_fn_banner 3
-at_desc="Simple configuration - parsing xyz file"
-at_desc_line=" 10: $at_desc        "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "10. testsuite-simple_configuration.at:13: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:15: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:15"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:16: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -p test.xyz"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:16"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:16"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:17: fgrep \"Ion_Type1_1\" test.conf"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:17"
-( $at_check_trace; fgrep "Ion_Type1_1" test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo >>"$at_stdout"; $as_echo "Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
-" | \
-  $at_diff - "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:17"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:19: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:19"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:19"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:20: file=test.conf.in; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:20"
-( $at_check_trace; file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:20"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:21: file=test.conf.xyz; diff -I '.*Created by molecuilder.*' \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:21"
-( $at_check_trace; file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:21"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_10
-#AT_START_11
-# 11. testsuite-simple_configuration.at:25: Simple configuration - adding atom
-at_setup_line='testsuite-simple_configuration.at:25'
-at_fn_banner 3
-at_desc="Simple configuration - adding atom"
-at_desc_line=" 11: $at_desc             "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "11. testsuite-simple_configuration.at:25: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:27: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -a 1 10. 10. 10."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:27"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:27"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:28: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:28"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:28"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:29: file=test.conf.in; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:29"
-( $at_check_trace; file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:29"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:30: file=test.conf.xyz; diff -I '.*Created by molecuilder.*' \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:30"
-( $at_check_trace; file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:30"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_11
-#AT_START_12
-# 12. testsuite-simple_configuration.at:34: Simple configuration - Changing element
-at_setup_line='testsuite-simple_configuration.at:34'
-at_fn_banner 3
-at_desc="Simple configuration - Changing element"
-at_desc_line=" 12: $at_desc        "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "12. testsuite-simple_configuration.at:34: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:36: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:36"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:36"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:37: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -E 0 6"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:37"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:37"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:38: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/4/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:38"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:38"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_12
-#AT_START_13
-# 13. testsuite-simple_configuration.at:42: Simple configuration - Atom removal
-at_setup_line='testsuite-simple_configuration.at:42'
-at_fn_banner 3
-at_desc="Simple configuration - Atom removal"
-at_desc_line=" 13: $at_desc            "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "13. testsuite-simple_configuration.at:42: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:44: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:44"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:44"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:45: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -r 0"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:45"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:45"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:46: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/5/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:46"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:46"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:47: file=test.conf.in; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/5/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:47"
-( $at_check_trace; file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:47"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:48: file=test.conf.xyz; diff -I '.*Created by molecuilder.*' \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/5/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:48"
-( $at_check_trace; file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:48"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_13
-#AT_START_14
-# 14. testsuite-simple_configuration.at:52: Simple configuration - invalid commands on empty configs
-at_setup_line='testsuite-simple_configuration.at:52'
-at_fn_banner 3
-at_desc="Simple configuration - invalid commands on empty configs"
-at_desc_line=" 14: $at_desc"
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "14. testsuite-simple_configuration.at:52: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:54: ../../molecuilder empty.conf -e \${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:54"
-( $at_check_trace; ../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:54"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:55: fgrep -c \"Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:55"
-( $at_check_trace; fgrep -c "Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo >>"$at_stdout"; $as_echo "1
-" | \
-  $at_diff - "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:55"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_14
-#AT_START_15
-# 15. testsuite-simple_configuration.at:60: Simple configuration - invalid commands on present configs
-at_setup_line='testsuite-simple_configuration.at:60'
-at_fn_banner 3
-at_desc="Simple configuration - invalid commands on present configs"
-at_desc_line=" 15: $at_desc"
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "15. testsuite-simple_configuration.at:60: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:62: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:62"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:62"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:63: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -t"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:63"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:63"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:64: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:64"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:64"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:65: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:65"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:65"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:66: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:66"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:66"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:67: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:67"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:67"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:68: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:68"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:68"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:69: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -E -c -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:69"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:69"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:70: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:70"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:70"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:71: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -c -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:71"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:71"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:72: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:72"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:72"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:73: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -b -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:73"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:73"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:74: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:74"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:74"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:75: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -a -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:75"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:75"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:76: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:76"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:76"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:77: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -U -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:77"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:77"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:78: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:78"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:78"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:79: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -T -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:79"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:79"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:80: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:80"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:80"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:81: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -u"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:81"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 255 $at_status "$at_srcdir/testsuite-simple_configuration.at:81"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:82: fgrep -c \"CRITICAL: Not enough or invalid\" stderr"
-at_fn_check_prepare_trace "testsuite-simple_configuration.at:82"
-( $at_check_trace; fgrep -c "CRITICAL: Not enough or invalid" stderr
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:82"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_15
-#AT_START_16
-# 16. testsuite-simple_configuration.at:86: Simple configuration - BROKEN: Removing sphere of atoms
-at_setup_line='testsuite-simple_configuration.at:86'
-at_fn_banner 3
-at_desc="Simple configuration - BROKEN: Removing sphere of atoms"
-at_desc_line=" 16: $at_desc"
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "16. testsuite-simple_configuration.at:86: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:88: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:88"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:88"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:89: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -R 2 7."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:89"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 2 7.
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 134 $at_status "$at_srcdir/testsuite-simple_configuration.at:89"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-simple_configuration.at:90: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Simple_configuration/8/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-simple_configuration.at:90"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-simple_configuration.at:90"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_16
-#AT_START_17
-# 17. testsuite-domain.at:3: Domain - defining simulation domain
-at_setup_line='testsuite-domain.at:3'
-at_fn_banner 4
-at_desc="Domain - defining simulation domain"
-at_desc_line=" 17: $at_desc            "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "17. testsuite-domain.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:5: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -B 10 0 10 0 0 10"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:5"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -B 10 0 10 0 0 10
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:6: fgrep \"BoxLength\" test.conf"
-at_fn_check_prepare_trace "testsuite-domain.at:6"
-( $at_check_trace; fgrep "BoxLength" test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:7: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/1/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:7"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_17
-#AT_START_18
-# 18. testsuite-domain.at:11: Domain - setting and centering in domain
-at_setup_line='testsuite-domain.at:11'
-at_fn_banner 4
-at_desc="Domain - setting and centering in domain"
-at_desc_line=" 18: $at_desc       "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "18. testsuite-domain.at:11: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:13: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:13"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:14: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -b 15 0 15 0 0 15"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:14"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b 15 0 15 0 0 15
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:14"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:15: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/2/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:15"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_18
-#AT_START_19
-# 19. testsuite-domain.at:19: Domain - centering with defined boundary
-at_setup_line='testsuite-domain.at:19'
-at_fn_banner 4
-at_desc="Domain - centering with defined boundary"
-at_desc_line=" 19: $at_desc       "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "19. testsuite-domain.at:19: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:21: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/3/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:21"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:21"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:22: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -c 5 10 15"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:22"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c 5 10 15
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:22"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:23: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/3/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:23"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:23"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_19
-#AT_START_20
-# 20. testsuite-domain.at:27: Domain - centering and setting domain
-at_setup_line='testsuite-domain.at:27'
-at_fn_banner 4
-at_desc="Domain - centering and setting domain"
-at_desc_line=" 20: $at_desc          "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "20. testsuite-domain.at:27: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:29: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/4/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:29"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:29"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:30: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -O"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:30"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -O
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:30"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:31: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/4/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:31"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:31"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_20
-#AT_START_21
-# 21. testsuite-domain.at:35: Domain - scaling box
-at_setup_line='testsuite-domain.at:35'
-at_fn_banner 4
-at_desc="Domain - scaling box"
-at_desc_line=" 21: $at_desc                           "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "21. testsuite-domain.at:35: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:37: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/5/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:37"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:37"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:38: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -s 0.5 1. 0.9"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:38"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s 0.5 1. 0.9
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:38"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:39: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/5/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:39"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:39"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_21
-#AT_START_22
-# 22. testsuite-domain.at:43: Domain - duplicating box
-at_setup_line='testsuite-domain.at:43'
-at_fn_banner 4
-at_desc="Domain - duplicating box"
-at_desc_line=" 22: $at_desc                       "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "22. testsuite-domain.at:43: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:45: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:45"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:45"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:46: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -d 1 1 1"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:46"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:46"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:47: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/post/test.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:47"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:47"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:48: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:48"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:48"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:49: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -d 2 1 1"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:49"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 2 1 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:49"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:50: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/post/test-x.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:50"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-x.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:50"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:51: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:51"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:51"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:52: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -d 1 2 1"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:52"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 2 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:52"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:53: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/post/test-y.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:53"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-y.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:53"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:54: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:54"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:54"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:55: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -d 1 1 2"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:55"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 2
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:55"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-domain.at:56: diff test.conf \${abs_top_srcdir}/\${AUTOTEST_PATH}/Domain/6/post/test-z.conf"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-domain.at:56"
-( $at_check_trace; diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-z.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-domain.at:56"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_22
-#AT_START_23
-# 23. testsuite-graph.at:3: Graph - DFS analysis
-at_setup_line='testsuite-graph.at:3'
-at_fn_banner 5
-at_desc="Graph - DFS analysis"
-at_desc_line=" 23: $at_desc                           "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "23. testsuite-graph.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Graph/1/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-graph.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:6: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -D 2."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-graph.at:6"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -D 2.
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:7: fgrep -c \"No rings were detected in the molecular structure.\" stdout"
-at_fn_check_prepare_trace "testsuite-graph.at:7"
-( $at_check_trace; fgrep -c "No rings were detected in the molecular structure." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo >>"$at_stdout"; $as_echo "1
-" | \
-  $at_diff - "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_23
-#AT_START_24
-# 24. testsuite-graph.at:11: Graph - subgraph dissection
-at_setup_line='testsuite-graph.at:11'
-at_fn_banner 5
-at_desc="Graph - subgraph dissection"
-at_desc_line=" 24: $at_desc                    "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "24. testsuite-graph.at:11: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:13: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Graph/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-graph.at:13"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:14: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -I"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-graph.at:14"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:14"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-graph.at:15: fgrep \"I scanned 31 molecules.\" stdout"
-at_fn_check_prepare_trace "testsuite-graph.at:15"
-( $at_check_trace; fgrep "I scanned 31 molecules." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-graph.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_24
-#AT_START_25
-# 25. testsuite-molecules.at:3: Molecules - Bonds from file
-at_setup_line='testsuite-molecules.at:3'
-at_fn_banner 6
-at_desc="Molecules - Bonds from file"
-at_desc_line=" 25: $at_desc                    "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "25. testsuite-molecules.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/1/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:6: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 4 -A test.dbond"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:6"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:7: fgrep \"Looking for atoms 2 and 9.\" stdout"
-at_fn_check_prepare_trace "testsuite-molecules.at:7"
-( $at_check_trace; fgrep "Looking for atoms 2 and 9." stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_25
-#AT_START_26
-# 26. testsuite-molecules.at:11: Molecules - Storing bond info
-at_setup_line='testsuite-molecules.at:11'
-at_fn_banner 6
-at_desc="Molecules - Storing bond info"
-at_desc_line=" 26: $at_desc                  "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "26. testsuite-molecules.at:11: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:13: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:13"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:14: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 1 -j test.dbond"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:14"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:14"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:15: file=test.dbond; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:15"
-( $at_check_trace; file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:16: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 1 -J test.adj"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:16"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:16"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:17: file=test.adj; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:17"
-( $at_check_trace; file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:17"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_26
-#AT_START_27
-# 27. testsuite-molecules.at:21: Molecules - Storing temperature
-at_setup_line='testsuite-molecules.at:21'
-at_fn_banner 6
-at_desc="Molecules - Storing temperature"
-at_desc_line=" 27: $at_desc                "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "27. testsuite-molecules.at:21: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:23: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/3/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:23"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:23"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:24: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -S test.ekin"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:24"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -S test.ekin
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:24"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:25: file=test.ekin; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:25"
-( $at_check_trace; file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:25"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_27
-#AT_START_28
-# 28. testsuite-molecules.at:29: Molecules - BROKEN: Linear interpolation
-at_setup_line='testsuite-molecules.at:29'
-at_fn_banner 6
-at_desc="Molecules - BROKEN: Linear interpolation"
-at_desc_line=" 28: $at_desc       "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "28. testsuite-molecules.at:29: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:31: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/4/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:31"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:31"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:32: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -L 0 1 teststep 1"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:32"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -L 0 1 teststep 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:32"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_28
-#AT_START_29
-# 29. testsuite-molecules.at:36: Molecules - BROKEN: Verlet force integration
-at_setup_line='testsuite-molecules.at:36'
-at_fn_banner 6
-at_desc="Molecules - BROKEN: Verlet force integration"
-at_desc_line=" 29: $at_desc   "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "29. testsuite-molecules.at:36: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:38: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/5/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:38"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:38"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:39: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -P test.forces"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:39"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -P test.forces
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 134 $at_status "$at_srcdir/testsuite-molecules.at:39"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore])
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_29
-#AT_START_30
-# 30. testsuite-molecules.at:44: Molecules - Translation
-at_setup_line='testsuite-molecules.at:44'
-at_fn_banner 6
-at_desc="Molecules - Translation"
-at_desc_line=" 30: $at_desc                        "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "30. testsuite-molecules.at:44: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:46: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/6/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:46"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:46"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:47: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -t 1. 1. 1."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:47"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 1. 1. 1.
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:47"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:48: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/6/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:48"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:48"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_30
-#AT_START_31
-# 31. testsuite-molecules.at:52: Molecules - Periodic translation
-at_setup_line='testsuite-molecules.at:52'
-at_fn_banner 6
-at_desc="Molecules - Periodic translation"
-at_desc_line=" 31: $at_desc               "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "31. testsuite-molecules.at:52: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:54: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/7/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:54"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:54"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:55: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -T 12. 12. 12."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:55"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T 12. 12. 12.
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:55"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:56: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/7/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:56"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:56"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_31
-#AT_START_32
-# 32. testsuite-molecules.at:60: Molecules - BROKEN: Rotate to PAS
-at_setup_line='testsuite-molecules.at:60'
-at_fn_banner 6
-at_desc="Molecules - BROKEN: Rotate to PAS"
-at_desc_line=" 32: $at_desc              "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "32. testsuite-molecules.at:60: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:62: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Molecules/8/pre/test.* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:62"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:62"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-molecules.at:63: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -m 1"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-molecules.at:63"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -m 1
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-molecules.at:63"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_32
-#AT_START_33
-# 33. testsuite-fragmentation.at:3: Fragmentation - Checking present config
-at_setup_line='testsuite-fragmentation.at:3'
-at_fn_banner 7
-at_desc="Fragmentation - Checking present config"
-at_desc_line=" 33: $at_desc        "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "33. testsuite-fragmentation.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Fragmentation/1/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-fragmentation.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/1/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:6: fgrep \"Ion_Type1_4\" test.conf"
-at_fn_check_prepare_trace "testsuite-fragmentation.at:6"
-( $at_check_trace; fgrep "Ion_Type1_4" test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo >>"$at_stdout"; $as_echo "Ion_Type1_4	8.532785963	4.787886018	2.645886050	0 # molecule nr 6
-" | \
-  $at_diff - "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:8: fgrep \"Ion_Type2_4\" test.conf"
-at_fn_check_prepare_trace "testsuite-fragmentation.at:8"
-( $at_check_trace; fgrep "Ion_Type2_4" test.conf
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 1 $at_status "$at_srcdir/testsuite-fragmentation.at:8"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_33
-#AT_START_34
-# 34. testsuite-fragmentation.at:12: Fragmentation - Fragmentation
-at_setup_line='testsuite-fragmentation.at:12'
-at_fn_banner 7
-at_desc="Fragmentation - Fragmentation"
-at_desc_line=" 34: $at_desc                  "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "34. testsuite-fragmentation.at:12: testing ..."
-  $at_traceon
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:13: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-fragmentation.at:13"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:14: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -f 1.55 2"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-fragmentation.at:14"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:14"
-if $at_failed; then :
-  mkdir std; mv BondFragment*.conf* std/
-fi
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:15: mkdir std; mv BondFragment*.conf* std/"
-at_fn_check_prepare_trace "testsuite-fragmentation.at:15"
-( $at_check_trace; mkdir std; mv BondFragment*.conf* std/
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:16: ls -l std/BondFragment*.conf | wc -l"
-at_fn_check_prepare_trace "testsuite-fragmentation.at:16"
-( $at_check_trace; ls -l std/BondFragment*.conf | wc -l
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo >>"$at_stdout"; $as_echo "5
-" | \
-  $at_diff - "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:16"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_34
-#AT_START_35
-# 35. testsuite-fragmentation.at:21: Fragmentation - Fragmentation is at MaxOrder
-at_setup_line='testsuite-fragmentation.at:21'
-at_fn_banner 7
-at_desc="Fragmentation - Fragmentation is at MaxOrder"
-at_desc_line=" 35: $at_desc   "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "35. testsuite-fragmentation.at:21: testing ..."
-  $at_traceon
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:22: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Fragmentation/3/pre/* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-fragmentation.at:22"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:22"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:23: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -f 1.55 2"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-fragmentation.at:23"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 2 $at_status "$at_srcdir/testsuite-fragmentation.at:23"
-if $at_failed; then :
-  mkdir new; mv BondFragment*.conf* new/
-fi
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-fragmentation.at:24: mkdir new; mv BondFragment*.conf* new/"
-at_fn_check_prepare_trace "testsuite-fragmentation.at:24"
-( $at_check_trace; mkdir new; mv BondFragment*.conf* new/
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-fragmentation.at:24"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_35
-#AT_START_36
-# 36. testsuite-tesselation.at:3: Tesselation - Non-Convex Envelope
-at_setup_line='testsuite-tesselation.at:3'
-at_fn_banner 8
-at_desc="Tesselation - Non-Convex Envelope"
-at_desc_line=" 36: $at_desc              "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "36. testsuite-tesselation.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/1/pre/* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:6: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:6"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:7: file=NonConvexEnvelope.dat; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:7"
-( $at_check_trace; file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:8: file=NonConvexEnvelope.r3d; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:8"
-( $at_check_trace; file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:8"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_36
-#AT_START_37
-# 37. testsuite-tesselation.at:12: Tesselation - Convex Envelope
-at_setup_line='testsuite-tesselation.at:12'
-at_fn_banner 8
-at_desc="Tesselation - Convex Envelope"
-at_desc_line=" 37: $at_desc                  "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "37. testsuite-tesselation.at:12: testing ..."
-  $at_traceon
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:13: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/2/pre/* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:13"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:14: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:14"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:14"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:15: file=ConvexEnvelope.dat; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:15"
-( $at_check_trace; file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:16: file=ConvexEnvelope.r3d; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:16"
-( $at_check_trace; file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:16"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:17: fgrep \"tesselated volume area is 16.4016 angstrom^3\" stdout"
-at_fn_check_prepare_trace "testsuite-tesselation.at:17"
-( $at_check_trace; fgrep "tesselated volume area is 16.4016 angstrom^3" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:17"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:18: diff ConvexEnvelope.dat NonConvexEnvelope.dat"
-at_fn_check_prepare_trace "testsuite-tesselation.at:18"
-( $at_check_trace; diff ConvexEnvelope.dat NonConvexEnvelope.dat
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:18"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_37
-#AT_START_38
-# 38. testsuite-tesselation.at:22: Tesselation - Big non-Convex Envelope
-at_setup_line='testsuite-tesselation.at:22'
-at_fn_banner 8
-at_desc="Tesselation - Big non-Convex Envelope"
-at_desc_line=" 38: $at_desc          "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "38. testsuite-tesselation.at:22: testing ..."
-  $at_traceon
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:23: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/3/pre/* ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:23"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:23"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:24: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:24"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4. NonConvexEnvelope
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:24"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:25: file=NonConvexEnvelope.dat; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:25"
-( $at_check_trace; file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:25"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-tesselation.at:26: file=NonConvexEnvelope.r3d; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Tesselation/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-tesselation.at:26"
-( $at_check_trace; file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-tesselation.at:26"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_38
-#AT_START_39
-# 39. testsuite-filling.at:3: Filling - filling empty box
-at_setup_line='testsuite-filling.at:3'
-at_fn_banner 9
-at_desc="Filling - filling empty box"
-at_desc_line=" 39: $at_desc                    "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "39. testsuite-filling.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-filling.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Filling/1/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-filling.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-filling.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-cat >water.xyz <<'_ATEOF'
-3
- # test configuration, created by molecuilder test suite
-O       0.      0.      0.
-H       0.758602 0.     0.504284
-H       0.758602 0.     -0.504284
-_ATEOF
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-filling.at:12: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0. 0"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-filling.at:12"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0. 0
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-filling.at:12"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-filling.at:13: file=test.conf; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Filling/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-filling.at:13"
-( $at_check_trace; file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-filling.at:13"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_39
-#AT_START_40
-# 40. testsuite-filling.at:17: Filling - BROKEN: suspend in water
-at_setup_line='testsuite-filling.at:17'
-at_fn_banner 9
-at_desc="Filling - BROKEN: suspend in water"
-at_desc_line=" 40: $at_desc             "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "40. testsuite-filling.at:17: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-filling.at:19: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Filling/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-filling.at:19"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-filling.at:19"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-filling.at:20: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -u 1.3"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-filling.at:20"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -u 1.3
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-filling.at:20"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_40
-#AT_START_41
-# 41. testsuite-analysis.at:3: Analysis - pair correlation
-at_setup_line='testsuite-analysis.at:3'
-at_fn_banner 10
-at_desc="Analysis - pair correlation"
-at_desc_line=" 41: $at_desc                    "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "41. testsuite-analysis.at:3: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:5: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/1/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:5"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:5"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:6: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -C E 1 8 output.csv bin_output.csv 0 20"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:6"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output.csv bin_output.csv 0 20
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:6"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:7: fgrep \"Begin of PairCorrelation\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:7"
-( $at_check_trace; fgrep "Begin of PairCorrelation" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:7"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:8: file=output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:8"
-( $at_check_trace; file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:8"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:9: file=bin_output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/1/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:9"
-( $at_check_trace; file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:9"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_41
-#AT_START_42
-# 42. testsuite-analysis.at:13: Analysis - pair correlation range test
-at_setup_line='testsuite-analysis.at:13'
-at_fn_banner 10
-at_desc="Analysis - pair correlation range test"
-at_desc_line=" 42: $at_desc         "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "42. testsuite-analysis.at:13: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:15: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:15"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:15"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:16: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-5.csv bin_output-5.csv 0 5"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:16"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-5.csv bin_output-5.csv 0 5
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:16"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:17: file=output-5.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:17"
-( $at_check_trace; file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:17"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:18: file=bin_output-5.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:18"
-( $at_check_trace; file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:18"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:19: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-10.csv bin_output-10.csv 5 10"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:19"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-10.csv bin_output-10.csv 5 10
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:19"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:20: file=output-10.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:20"
-( $at_check_trace; file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:20"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:21: file=bin_output-10.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:21"
-( $at_check_trace; file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:21"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:22: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-20.csv bin_output-20.csv 10 20"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:22"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-20.csv bin_output-20.csv 10 20
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:22"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:23: file=output-20.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:23"
-( $at_check_trace; file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:23"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:24: file=bin_output-20.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/2/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:24"
-( $at_check_trace; file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:24"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_42
-#AT_START_43
-# 43. testsuite-analysis.at:28: Analysis - point correlation
-at_setup_line='testsuite-analysis.at:28'
-at_fn_banner 10
-at_desc="Analysis - point correlation"
-at_desc_line=" 43: $at_desc                   "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "43. testsuite-analysis.at:28: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:30: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/3/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:30"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:30"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:31: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -C P 1 10. 10. 10. output.csv bin_output.csv 0 20"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:31"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C P 1 10. 10. 10. output.csv bin_output.csv 0 20
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:31"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:32: fgrep \"Begin of CorrelationToPoint\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:32"
-( $at_check_trace; fgrep "Begin of CorrelationToPoint" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:32"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:33: file=output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:33"
-( $at_check_trace; file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:33"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:34: file=bin_output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/3/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:34"
-( $at_check_trace; file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:34"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_43
-#AT_START_44
-# 44. testsuite-analysis.at:38: Analysis - surface correlation
-at_setup_line='testsuite-analysis.at:38'
-at_fn_banner 10
-at_desc="Analysis - surface correlation"
-at_desc_line=" 44: $at_desc                 "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "44. testsuite-analysis.at:38: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:40: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/4/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:40"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:40"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:41: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -I -C S 1 output.csv bin_output.csv 1. 0 20"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:41"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S 1 output.csv bin_output.csv 1. 0 20
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:41"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:42: fgrep \"Begin of CorrelationToSurface\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:42"
-( $at_check_trace; fgrep "Begin of CorrelationToSurface" stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:42"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:43: file=output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/4/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:43"
-( $at_check_trace; file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:43"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:44: file=bin_output.csv; diff \$file \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/4/post/\$file"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:44"
-( $at_check_trace; file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:44"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_44
-#AT_START_45
-# 45. testsuite-analysis.at:48: Analysis - principal axis system
-at_setup_line='testsuite-analysis.at:48'
-at_fn_banner 10
-at_desc="Analysis - principal axis system"
-at_desc_line=" 45: $at_desc               "
-$at_quiet $as_echo_n "$at_desc_line"
-at_xfail=no
-echo "#                             -*- compilation -*-" >> "$at_group_log"
-(
-  $as_echo "45. testsuite-analysis.at:48: testing ..."
-  $at_traceon
-
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:50: /bin/cp -f \${abs_top_srcdir}/\${AUTOTEST_PATH}/Analysis/5/pre/test.conf ."
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:50"
-( $at_check_trace; /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-at_fn_diff_devnull "$at_stderr" || at_failed=:
-at_fn_diff_devnull "$at_stdout" || at_failed=:
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:50"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:51: ../../molecuilder test.conf -e \${abs_top_srcdir}/src/ -v 3 -m 0"
-at_fn_check_prepare_notrace 'a ${...} parameter expansion' "testsuite-analysis.at:51"
-( $at_check_trace; ../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; tee stderr <"$at_stderr"
-echo stdout:; tee stdout <"$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:51"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:52: fgrep \"eigenvalue = 4382.53,\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:52"
-( $at_check_trace; fgrep "eigenvalue = 4382.53," stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:52"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:53: fgrep \"eigenvalue = 4369.24,\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:53"
-( $at_check_trace; fgrep "eigenvalue = 4369.24," stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:53"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-{ set +x
-$as_echo "$at_srcdir/testsuite-analysis.at:54: fgrep \"eigenvalue = 28.9359,\" stdout"
-at_fn_check_prepare_trace "testsuite-analysis.at:54"
-( $at_check_trace; fgrep "eigenvalue = 28.9359," stdout
-) >>"$at_stdout" 2>>"$at_stderr"
-at_status=$? at_failed=false
-$at_check_filter
-echo stderr:; cat "$at_stderr"
-echo stdout:; cat "$at_stdout"
-at_fn_check_status 0 $at_status "$at_srcdir/testsuite-analysis.at:54"
-$at_failed && at_fn_log_failure
-$at_traceon; }
-
-  set +x
-  $at_times_p && times >"$at_times_file"
-) 5>&1 2>&1 | eval $at_tee_pipe
-read at_status <"$at_status_file"
-#AT_STOP_45
