Index: tests/regression/Atoms/Add/post/empty.conf
===================================================================
--- tests/regression/Atoms/Add/post/empty.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/empty.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,70 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	0	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	0	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	0	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
Index: tests/regression/Atoms/Add/post/test.conf
===================================================================
--- tests/regression/Atoms/Add/post/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,72 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	0	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	0	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: tests/regression/Atoms/Add/post/test.data
===================================================================
--- tests/regression/Atoms/Add/post/test.data	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/test.data	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,2 @@
+# ATOMDATA	Charge	F	GroupMeasureTypeNo	GrpTypeNo	Id	Type	chainID	charge	extType	imprData	name	neighbors	occupancy	resName	resSeq	segID	stress	tempFactor	torsion	u	x
+0	0	0	0	1	H	0	0	-	-	-	0	-	0	0	0	0	-	0	0	0	10	10	10	
Index: tests/regression/Atoms/Add/post/test.in
===================================================================
--- tests/regression/Atoms/Add/post/test.in	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/test.in	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,24 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+		H [ 0	0	0 ]
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Atoms/Add/post/test.pdb
===================================================================
--- tests/regression/Atoms/Add/post/test.pdb	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/test.pdb	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+REMARK created by molecuilder on Wed Feb  2 18:06:07 2011
+ATOM      1 H01 0-   00         10.000  10.000  10.000  0.00  0.00           H 0
+END
Index: tests/regression/Atoms/Add/post/test.xyz
===================================================================
--- tests/regression/Atoms/Add/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Tue Oct  6 18:34:23 2009
+H	10	10	10
Index: tests/regression/Atoms/Add/testsuite-atoms-add.at
===================================================================
--- tests/regression/Atoms/Add/testsuite-atoms-add.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Add/testsuite-atoms-add.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,27 @@
+### add atom
+
+AT_SETUP([Atoms - adding atom])
+AT_KEYWORDS([atoms])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
+AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+AT_SETUP([Atoms - adding atom with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Atoms - adding outside boundary fails])
+AT_KEYWORDS([atoms,boundary])
+AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/ChangeElement/post/test.xyz
===================================================================
--- tests/regression/Atoms/ChangeElement/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/ChangeElement/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on
+C	10	10	10
Index: tests/regression/Atoms/ChangeElement/pre/test.xyz
===================================================================
--- tests/regression/Atoms/ChangeElement/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/ChangeElement/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on
+H	10	10	10
Index: tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
===================================================================
--- tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,14 @@
+### change the element
+
+AT_SETUP([Atoms - Changing element with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz test.xyz], 0)
+AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz test.xyz], 0)
+AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz test.xyz], 0)
+AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/Remove/post/test.conf
===================================================================
--- tests/regression/Atoms/Remove/post/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Remove/post/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,70 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	0	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	0	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	0	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
Index: tests/regression/Atoms/Remove/post/test.in
===================================================================
--- tests/regression/Atoms/Remove/post/test.in	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Remove/post/test.in	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,23 @@
+% Created by MoleCuilder
+mpqc: (
+	savestate = no
+	do_gradient = yes
+	mole<MBPT2>: (
+		maxiter = 200
+		basis = $:basis
+		molecule = $:molecule
+		reference<CLHF>: (
+			basis = $:basis
+			molecule = $:molecule
+		)
+	)
+)
+molecule<Molecule>: (
+	unit = angstrom
+	{ atoms geometry } = {
+	}
+)
+basis<GaussianBasisSet>: (
+	name = "3-21G"
+	molecule = $:molecule
+)
Index: tests/regression/Atoms/Remove/post/test.xyz
===================================================================
--- tests/regression/Atoms/Remove/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Remove/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder on Tue Oct  6 19:18:13 2009
Index: tests/regression/Atoms/Remove/pre/test.conf
===================================================================
--- tests/regression/Atoms/Remove/pre/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Remove/pre/test.conf	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,72 @@
+# ParallelCarParinello - main configuration file - created with molecuilder
+
+mainname	pcp	# programm name (for runtime files)
+defaultpath	not specified	# where to put files during runtime
+pseudopotpath	not specified	# where to find pseudopotentials
+
+ProcPEGamma	8	# for parallel computing: share constants
+ProcPEPsi	1	# for parallel computing: share wave functions
+DoOutVis	0	# Output data for OpenDX
+DoOutMes	1	# Output data for measurements
+DoOutOrbitals	0	# Output all Orbitals
+DoOutCurr	0	# Ouput current density for OpenDx
+DoOutNICS	0	# Output Nucleus independent current shieldings
+DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
+DoFullCurrent	0	# Do full perturbation
+DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
+Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
+CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
+SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
+VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
+VectorCut	0	# Cut plane axis value
+AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
+Seed		1	# initial value for random seed for Psi coefficients
+
+MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
+Deltat	0.01	# time per MD step
+OutVisStep	10	# Output visual data every ...th step
+OutSrcStep	5	# Output "restart" data every ..th step
+TargetTemp	0.000950045	# Target temperature
+MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
+EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
+
+# Values specifying when to stop
+MaxMinStep	100	# Maximum number of steps
+RelEpsTotalE	1e-07	# relative change in total energy
+RelEpsKineticE	1e-05	# relative change in kinetic energy
+MaxMinStopStep	1	# check every ..th steps
+MaxMinGapStopStep	1	# check every ..th steps
+
+# Values specifying when to stop for INIT, otherwise same as above
+MaxInitMinStep	100	# Maximum number of steps
+InitRelEpsTotalE	1e-05	# relative change in total energy
+InitRelEpsKineticE	0.0001	# relative change in kinetic energy
+InitMaxMinStopStep	1	# check every ..th steps
+InitMaxMinGapStopStep	1	# check every ..th steps
+
+BoxLength			# (Length of a unit cell)
+20	
+0	20	
+0	0	20	
+
+ECut		128	# energy cutoff for discretization in Hartrees
+MaxLevel	5	# number of different levels in the code, >=2
+Level0Factor	2	# factor by which node number increases from S to 0 level
+RiemannTensor	0	# (Use metric)
+PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
+MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
+PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
+PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
+AddPsis		0	# Additional unoccupied Psis for bandgap determination
+
+RCut		20	# R-cut for the ewald summation
+StructOpt	0	# Do structure optimization beforehand
+IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
+RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
+MaxTypes	1	# maximum number of different ion types
+
+# Ion type data (PP = PseudoPotential, Z = atomic number)
+#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
+Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
+#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
+Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: tests/regression/Atoms/Remove/testsuite-atoms-remove.at
===================================================================
--- tests/regression/Atoms/Remove/testsuite-atoms-remove.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Remove/testsuite-atoms-remove.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,16 @@
+### remove atom
+
+AT_SETUP([Atoms - Atom removal with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder -i test.conf  -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([file=test.conf; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,4 @@
+C	9.78209	3.27519	3.53589
+H	10.672	3.90454	3.53589
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
Index: tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,1012 @@
+C	7.28359	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+H	0.758602	0	0
+H	0.758602	0	1.00857
+H	0.758602	0	11.4286
+H	0.758602	0	12.4371
+H	0.758602	0	14.2857
+H	0.758602	0	15.2943
+H	0.758602	0	17.1429
+H	0.758602	0	18.1514
+H	0.758602	0	2.85714
+H	0.758602	0	3.86571
+H	0.758602	0	5.71429
+H	0.758602	0	6.72285
+H	0.758602	0	8.57143
+H	0.758602	0	9.58
+H	0.758602	11.4286	0
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	11.4286
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	14.2857
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	17.1429
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	2.85714
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	5.71429
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	8.57143
+H	0.758602	11.4286	9.58
+H	0.758602	14.2857	0
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	11.4286
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	14.2857
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	17.1429
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	2.85714
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	5.71429
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	8.57143
+H	0.758602	14.2857	9.58
+H	0.758602	17.1429	0
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	11.4286
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	14.2857
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	17.1429
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	2.85714
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	5.71429
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	8.57143
+H	0.758602	17.1429	9.58
+H	0.758602	2.85714	0
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	11.4286
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	14.2857
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	17.1429
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	5.71429
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	8.57143
+H	0.758602	2.85714	9.58
+H	0.758602	5.71429	0
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	11.4286
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	14.2857
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	17.1429
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	5.71429
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	8.57143
+H	0.758602	5.71429	9.58
+H	0.758602	8.57143	0
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	11.4286
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	14.2857
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	17.1429
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	2.85714
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	5.71429
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	8.57143
+H	0.758602	8.57143	9.58
+H	12.1872	0	0
+H	12.1872	0	1.00857
+H	12.1872	0	11.4286
+H	12.1872	0	12.4371
+H	12.1872	0	14.2857
+H	12.1872	0	15.2943
+H	12.1872	0	17.1429
+H	12.1872	0	18.1514
+H	12.1872	0	2.85714
+H	12.1872	0	3.86571
+H	12.1872	0	5.71429
+H	12.1872	0	6.72285
+H	12.1872	0	8.57143
+H	12.1872	0	9.58
+H	12.1872	11.4286	0
+H	12.1872	11.4286	1.00857
+H	12.1872	11.4286	11.4286
+H	12.1872	11.4286	12.4371
+H	12.1872	11.4286	14.2857
+H	12.1872	11.4286	15.2943
+H	12.1872	11.4286	17.1429
+H	12.1872	11.4286	18.1514
+H	12.1872	11.4286	2.85714
+H	12.1872	11.4286	3.86571
+H	12.1872	11.4286	5.71429
+H	12.1872	11.4286	6.72285
+H	12.1872	11.4286	8.57143
+H	12.1872	11.4286	9.58
+H	12.1872	14.2857	0
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	11.4286
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	14.2857
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	17.1429
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	2.85714
+H	12.1872	14.2857	3.86571
+H	12.1872	14.2857	5.71429
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	8.57143
+H	12.1872	14.2857	9.58
+H	12.1872	17.1429	0
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	11.4286
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	14.2857
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	17.1429
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	2.85714
+H	12.1872	17.1429	3.86571
+H	12.1872	17.1429	5.71429
+H	12.1872	17.1429	6.72285
+H	12.1872	17.1429	8.57143
+H	12.1872	17.1429	9.58
+H	12.1872	2.85714	0
+H	12.1872	2.85714	1.00857
+H	12.1872	2.85714	11.4286
+H	12.1872	2.85714	12.4371
+H	12.1872	2.85714	14.2857
+H	12.1872	2.85714	15.2943
+H	12.1872	2.85714	17.1429
+H	12.1872	2.85714	18.1514
+H	12.1872	2.85714	5.71429
+H	12.1872	2.85714	6.72285
+H	12.1872	2.85714	8.57143
+H	12.1872	2.85714	9.58
+H	12.1872	5.71429	0
+H	12.1872	5.71429	1.00857
+H	12.1872	5.71429	11.4286
+H	12.1872	5.71429	12.4371
+H	12.1872	5.71429	14.2857
+H	12.1872	5.71429	15.2943
+H	12.1872	5.71429	17.1429
+H	12.1872	5.71429	18.1514
+H	12.1872	5.71429	2.85714
+H	12.1872	5.71429	3.86571
+H	12.1872	5.71429	5.71429
+H	12.1872	5.71429	6.72285
+H	12.1872	5.71429	8.57143
+H	12.1872	5.71429	9.58
+H	12.1872	8.57143	0
+H	12.1872	8.57143	1.00857
+H	12.1872	8.57143	11.4286
+H	12.1872	8.57143	12.4371
+H	12.1872	8.57143	14.2857
+H	12.1872	8.57143	15.2943
+H	12.1872	8.57143	17.1429
+H	12.1872	8.57143	18.1514
+H	12.1872	8.57143	2.85714
+H	12.1872	8.57143	3.86571
+H	12.1872	8.57143	5.71429
+H	12.1872	8.57143	6.72285
+H	12.1872	8.57143	8.57143
+H	12.1872	8.57143	9.58
+H	15.0443	0	0
+H	15.0443	0	1.00857
+H	15.0443	0	11.4286
+H	15.0443	0	12.4371
+H	15.0443	0	14.2857
+H	15.0443	0	15.2943
+H	15.0443	0	17.1429
+H	15.0443	0	18.1514
+H	15.0443	0	2.85714
+H	15.0443	0	3.86571
+H	15.0443	0	5.71429
+H	15.0443	0	6.72285
+H	15.0443	0	8.57143
+H	15.0443	0	9.58
+H	15.0443	11.4286	0
+H	15.0443	11.4286	1.00857
+H	15.0443	11.4286	11.4286
+H	15.0443	11.4286	12.4371
+H	15.0443	11.4286	14.2857
+H	15.0443	11.4286	15.2943
+H	15.0443	11.4286	17.1429
+H	15.0443	11.4286	18.1514
+H	15.0443	11.4286	2.85714
+H	15.0443	11.4286	3.86571
+H	15.0443	11.4286	5.71429
+H	15.0443	11.4286	6.72285
+H	15.0443	11.4286	8.57143
+H	15.0443	11.4286	9.58
+H	15.0443	14.2857	0
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	11.4286
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	14.2857
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	17.1429
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	2.85714
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	5.71429
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	8.57143
+H	15.0443	14.2857	9.58
+H	15.0443	17.1429	0
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	11.4286
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	14.2857
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	17.1429
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	2.85714
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	5.71429
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	8.57143
+H	15.0443	17.1429	9.58
+H	15.0443	2.85714	0
+H	15.0443	2.85714	1.00857
+H	15.0443	2.85714	11.4286
+H	15.0443	2.85714	12.4371
+H	15.0443	2.85714	14.2857
+H	15.0443	2.85714	15.2943
+H	15.0443	2.85714	17.1429
+H	15.0443	2.85714	18.1514
+H	15.0443	2.85714	2.85714
+H	15.0443	2.85714	3.86571
+H	15.0443	2.85714	5.71429
+H	15.0443	2.85714	6.72285
+H	15.0443	2.85714	8.57143
+H	15.0443	2.85714	9.58
+H	15.0443	5.71429	0
+H	15.0443	5.71429	1.00857
+H	15.0443	5.71429	11.4286
+H	15.0443	5.71429	12.4371
+H	15.0443	5.71429	14.2857
+H	15.0443	5.71429	15.2943
+H	15.0443	5.71429	17.1429
+H	15.0443	5.71429	18.1514
+H	15.0443	5.71429	2.85714
+H	15.0443	5.71429	3.86571
+H	15.0443	5.71429	5.71429
+H	15.0443	5.71429	6.72285
+H	15.0443	5.71429	8.57143
+H	15.0443	5.71429	9.58
+H	15.0443	8.57143	0
+H	15.0443	8.57143	1.00857
+H	15.0443	8.57143	11.4286
+H	15.0443	8.57143	12.4371
+H	15.0443	8.57143	14.2857
+H	15.0443	8.57143	15.2943
+H	15.0443	8.57143	17.1429
+H	15.0443	8.57143	18.1514
+H	15.0443	8.57143	2.85714
+H	15.0443	8.57143	3.86571
+H	15.0443	8.57143	5.71429
+H	15.0443	8.57143	6.72285
+H	15.0443	8.57143	8.57143
+H	15.0443	8.57143	9.58
+H	17.9015	0	0
+H	17.9015	0	1.00857
+H	17.9015	0	11.4286
+H	17.9015	0	12.4371
+H	17.9015	0	14.2857
+H	17.9015	0	15.2943
+H	17.9015	0	17.1429
+H	17.9015	0	18.1514
+H	17.9015	0	2.85714
+H	17.9015	0	3.86571
+H	17.9015	0	5.71429
+H	17.9015	0	6.72285
+H	17.9015	0	8.57143
+H	17.9015	0	9.58
+H	17.9015	11.4286	0
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	11.4286
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	14.2857
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	17.1429
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	2.85714
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	5.71429
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	8.57143
+H	17.9015	11.4286	9.58
+H	17.9015	14.2857	0
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	11.4286
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	14.2857
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	17.1429
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	2.85714
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	5.71429
+H	17.9015	14.2857	6.72285
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+O	14.2857	14.2857	0.504284
+O	14.2857	14.2857	11.9329
+O	14.2857	14.2857	14.79
+O	14.2857	14.2857	17.6471
+O	14.2857	14.2857	3.36143
+O	14.2857	14.2857	6.21857
+O	14.2857	14.2857	9.07571
+O	14.2857	17.1429	0.504284
+O	14.2857	17.1429	11.9329
+O	14.2857	17.1429	14.79
+O	14.2857	17.1429	17.6471
+O	14.2857	17.1429	3.36143
+O	14.2857	17.1429	6.21857
+O	14.2857	17.1429	9.07571
+O	14.2857	2.85714	0.504284
+O	14.2857	2.85714	11.9329
+O	14.2857	2.85714	14.79
+O	14.2857	2.85714	17.6471
+O	14.2857	2.85714	3.36143
+O	14.2857	2.85714	6.21857
+O	14.2857	2.85714	9.07571
+O	14.2857	5.71429	0.504284
+O	14.2857	5.71429	11.9329
+O	14.2857	5.71429	14.79
+O	14.2857	5.71429	17.6471
+O	14.2857	5.71429	3.36143
+O	14.2857	5.71429	6.21857
+O	14.2857	5.71429	9.07571
+O	14.2857	8.57143	0.504284
+O	14.2857	8.57143	11.9329
+O	14.2857	8.57143	14.79
+O	14.2857	8.57143	17.6471
+O	14.2857	8.57143	3.36143
+O	14.2857	8.57143	6.21857
+O	14.2857	8.57143	9.07571
+O	17.1429	0	0.504284
+O	17.1429	0	11.9329
+O	17.1429	0	14.79
+O	17.1429	0	17.6471
+O	17.1429	0	3.36143
+O	17.1429	0	6.21857
+O	17.1429	0	9.07571
+O	17.1429	11.4286	0.504284
+O	17.1429	11.4286	11.9329
+O	17.1429	11.4286	14.79
+O	17.1429	11.4286	17.6471
+O	17.1429	11.4286	3.36143
+O	17.1429	11.4286	6.21857
+O	17.1429	11.4286	9.07571
+O	17.1429	14.2857	0.504284
+O	17.1429	14.2857	11.9329
+O	17.1429	14.2857	14.79
+O	17.1429	14.2857	17.6471
+O	17.1429	14.2857	3.36143
+O	17.1429	14.2857	6.21857
+O	17.1429	14.2857	9.07571
+O	17.1429	17.1429	0.504284
+O	17.1429	17.1429	11.9329
+O	17.1429	17.1429	14.79
+O	17.1429	17.1429	17.6471
+O	17.1429	17.1429	3.36143
+O	17.1429	17.1429	6.21857
+O	17.1429	17.1429	9.07571
+O	17.1429	2.85714	0.504284
+O	17.1429	2.85714	11.9329
+O	17.1429	2.85714	14.79
+O	17.1429	2.85714	17.6471
+O	17.1429	2.85714	3.36143
+O	17.1429	2.85714	6.21857
+O	17.1429	2.85714	9.07571
+O	17.1429	5.71429	0.504284
+O	17.1429	5.71429	11.9329
+O	17.1429	5.71429	14.79
+O	17.1429	5.71429	17.6471
+O	17.1429	5.71429	3.36143
+O	17.1429	5.71429	6.21857
+O	17.1429	5.71429	9.07571
+O	17.1429	8.57143	0.504284
+O	17.1429	8.57143	11.9329
+O	17.1429	8.57143	14.79
+O	17.1429	8.57143	17.6471
+O	17.1429	8.57143	3.36143
+O	17.1429	8.57143	6.21857
+O	17.1429	8.57143	9.07571
+O	2.85714	0	0.504284
+O	2.85714	0	11.9329
+O	2.85714	0	14.79
+O	2.85714	0	17.6471
+O	2.85714	0	3.36143
+O	2.85714	0	6.21857
+O	2.85714	0	9.07571
+O	2.85714	11.4286	0.504284
+O	2.85714	11.4286	11.9329
+O	2.85714	11.4286	14.79
+O	2.85714	11.4286	17.6471
+O	2.85714	11.4286	3.36143
+O	2.85714	11.4286	6.21857
+O	2.85714	11.4286	9.07571
+O	2.85714	14.2857	0.504284
+O	2.85714	14.2857	11.9329
+O	2.85714	14.2857	14.79
+O	2.85714	14.2857	17.6471
+O	2.85714	14.2857	3.36143
+O	2.85714	14.2857	6.21857
+O	2.85714	14.2857	9.07571
+O	2.85714	17.1429	0.504284
+O	2.85714	17.1429	11.9329
+O	2.85714	17.1429	14.79
+O	2.85714	17.1429	17.6471
+O	2.85714	17.1429	3.36143
+O	2.85714	17.1429	6.21857
+O	2.85714	17.1429	9.07571
+O	2.85714	2.85714	0.504284
+O	2.85714	2.85714	11.9329
+O	2.85714	2.85714	14.79
+O	2.85714	2.85714	17.6471
+O	2.85714	2.85714	3.36143
+O	2.85714	2.85714	6.21857
+O	2.85714	2.85714	9.07571
+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	11.9329
+O	2.85714	5.71429	14.79
+O	2.85714	5.71429	17.6471
+O	2.85714	5.71429	3.36143
+O	2.85714	5.71429	6.21857
+O	2.85714	5.71429	9.07571
+O	2.85714	8.57143	0.504284
+O	2.85714	8.57143	11.9329
+O	2.85714	8.57143	14.79
+O	2.85714	8.57143	17.6471
+O	2.85714	8.57143	3.36143
+O	2.85714	8.57143	6.21857
+O	2.85714	8.57143	9.07571
+O	5.71429	0	0.504284
+O	5.71429	0	11.9329
+O	5.71429	0	14.79
+O	5.71429	0	17.6471
+O	5.71429	0	3.36143
+O	5.71429	0	6.21857
+O	5.71429	0	9.07571
+O	5.71429	11.4286	0.504284
+O	5.71429	11.4286	11.9329
+O	5.71429	11.4286	14.79
+O	5.71429	11.4286	17.6471
+O	5.71429	11.4286	3.36143
+O	5.71429	11.4286	6.21857
+O	5.71429	11.4286	9.07571
+O	5.71429	14.2857	0.504284
+O	5.71429	14.2857	11.9329
+O	5.71429	14.2857	14.79
+O	5.71429	14.2857	17.6471
+O	5.71429	14.2857	3.36143
+O	5.71429	14.2857	6.21857
+O	5.71429	14.2857	9.07571
+O	5.71429	17.1429	0.504284
+O	5.71429	17.1429	11.9329
+O	5.71429	17.1429	14.79
+O	5.71429	17.1429	17.6471
+O	5.71429	17.1429	3.36143
+O	5.71429	17.1429	6.21857
+O	5.71429	17.1429	9.07571
+O	5.71429	2.85714	0.504284
+O	5.71429	2.85714	11.9329
+O	5.71429	2.85714	14.79
+O	5.71429	2.85714	17.6471
+O	5.71429	2.85714	6.21857
+O	5.71429	2.85714	9.07571
+O	5.71429	5.71429	0.504284
+O	5.71429	5.71429	11.9329
+O	5.71429	5.71429	14.79
+O	5.71429	5.71429	17.6471
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	11.9329
+O	5.71429	8.57143	14.79
+O	5.71429	8.57143	17.6471
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	5.71429	8.57143	9.07571
+O	8.57143	0	0.504284
+O	8.57143	0	11.9329
+O	8.57143	0	14.79
+O	8.57143	0	17.6471
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	11.4286	0.504284
+O	8.57143	11.4286	11.9329
+O	8.57143	11.4286	14.79
+O	8.57143	11.4286	17.6471
+O	8.57143	11.4286	3.36143
+O	8.57143	11.4286	6.21857
+O	8.57143	11.4286	9.07571
+O	8.57143	14.2857	0.504284
+O	8.57143	14.2857	11.9329
+O	8.57143	14.2857	14.79
+O	8.57143	14.2857	17.6471
+O	8.57143	14.2857	3.36143
+O	8.57143	14.2857	6.21857
+O	8.57143	14.2857	9.07571
+O	8.57143	17.1429	0.504284
+O	8.57143	17.1429	11.9329
+O	8.57143	17.1429	14.79
+O	8.57143	17.1429	17.6471
+O	8.57143	17.1429	3.36143
+O	8.57143	17.1429	6.21857
+O	8.57143	17.1429	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	11.9329
+O	8.57143	2.85714	14.79
+O	8.57143	2.85714	17.6471
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	11.9329
+O	8.57143	5.71429	14.79
+O	8.57143	5.71429	17.6471
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	11.9329
+O	8.57143	8.57143	14.79
+O	8.57143	8.57143	17.6471
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
+O	8.57143	8.57143	9.07571
Index: tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,1016 @@
+C	7.28359	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	9.78209	3.27519	3.53589
+H	0.758602	0	0
+H	0.758602	0	1.00857
+H	0.758602	0	11.4286
+H	0.758602	0	12.4371
+H	0.758602	0	14.2857
+H	0.758602	0	15.2943
+H	0.758602	0	17.1429
+H	0.758602	0	18.1514
+H	0.758602	0	2.85714
+H	0.758602	0	3.86571
+H	0.758602	0	5.71429
+H	0.758602	0	6.72285
+H	0.758602	0	8.57143
+H	0.758602	0	9.58
+H	0.758602	11.4286	0
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	11.4286
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	14.2857
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	17.1429
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	2.85714
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	5.71429
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	8.57143
+H	0.758602	11.4286	9.58
+H	0.758602	14.2857	0
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	11.4286
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	14.2857
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	17.1429
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	2.85714
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	5.71429
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	8.57143
+H	0.758602	14.2857	9.58
+H	0.758602	17.1429	0
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	11.4286
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	14.2857
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	17.1429
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	2.85714
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	5.71429
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	8.57143
+H	0.758602	17.1429	9.58
+H	0.758602	2.85714	0
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	11.4286
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	14.2857
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	17.1429
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	5.71429
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	8.57143
+H	0.758602	2.85714	9.58
+H	0.758602	5.71429	0
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	11.4286
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	14.2857
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	17.1429
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	5.71429
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	8.57143
+H	0.758602	5.71429	9.58
+H	0.758602	8.57143	0
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	11.4286
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	14.2857
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	17.1429
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	2.85714
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	5.71429
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	8.57143
+H	0.758602	8.57143	9.58
+H	10.672	3.90454	3.53589
+H	12.1872	0	0
+H	12.1872	0	1.00857
+H	12.1872	0	11.4286
+H	12.1872	0	12.4371
+H	12.1872	0	14.2857
+H	12.1872	0	15.2943
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+H	12.1872	0	18.1514
+H	12.1872	0	2.85714
+H	12.1872	0	3.86571
+H	12.1872	0	5.71429
+H	12.1872	0	6.72285
+H	12.1872	0	8.57143
+H	12.1872	0	9.58
+H	12.1872	11.4286	0
+H	12.1872	11.4286	1.00857
+H	12.1872	11.4286	11.4286
+H	12.1872	11.4286	12.4371
+H	12.1872	11.4286	14.2857
+H	12.1872	11.4286	15.2943
+H	12.1872	11.4286	17.1429
+H	12.1872	11.4286	18.1514
+H	12.1872	11.4286	2.85714
+H	12.1872	11.4286	3.86571
+H	12.1872	11.4286	5.71429
+H	12.1872	11.4286	6.72285
+H	12.1872	11.4286	8.57143
+H	12.1872	11.4286	9.58
+H	12.1872	14.2857	0
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	11.4286
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	14.2857
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	17.1429
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	2.85714
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+H	12.1872	14.2857	5.71429
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	8.57143
+H	12.1872	14.2857	9.58
+H	12.1872	17.1429	0
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	11.4286
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	14.2857
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	17.1429
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	2.85714
+H	12.1872	17.1429	3.86571
+H	12.1872	17.1429	5.71429
+H	12.1872	17.1429	6.72285
+H	12.1872	17.1429	8.57143
+H	12.1872	17.1429	9.58
+H	12.1872	2.85714	0
+H	12.1872	2.85714	1.00857
+H	12.1872	2.85714	11.4286
+H	12.1872	2.85714	12.4371
+H	12.1872	2.85714	14.2857
+H	12.1872	2.85714	15.2943
+H	12.1872	2.85714	17.1429
+H	12.1872	2.85714	18.1514
+H	12.1872	2.85714	5.71429
+H	12.1872	2.85714	6.72285
+H	12.1872	2.85714	8.57143
+H	12.1872	2.85714	9.58
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+H	12.1872	5.71429	1.00857
+H	12.1872	5.71429	11.4286
+H	12.1872	5.71429	12.4371
+H	12.1872	5.71429	14.2857
+H	12.1872	5.71429	15.2943
+H	12.1872	5.71429	17.1429
+H	12.1872	5.71429	18.1514
+H	12.1872	5.71429	2.85714
+H	12.1872	5.71429	3.86571
+H	12.1872	5.71429	5.71429
+H	12.1872	5.71429	6.72285
+H	12.1872	5.71429	8.57143
+H	12.1872	5.71429	9.58
+H	12.1872	8.57143	0
+H	12.1872	8.57143	1.00857
+H	12.1872	8.57143	11.4286
+H	12.1872	8.57143	12.4371
+H	12.1872	8.57143	14.2857
+H	12.1872	8.57143	15.2943
+H	12.1872	8.57143	17.1429
+H	12.1872	8.57143	18.1514
+H	12.1872	8.57143	2.85714
+H	12.1872	8.57143	3.86571
+H	12.1872	8.57143	5.71429
+H	12.1872	8.57143	6.72285
+H	12.1872	8.57143	8.57143
+H	12.1872	8.57143	9.58
+H	15.0443	0	0
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+H	15.0443	0	11.4286
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+H	15.0443	0	18.1514
+H	15.0443	0	2.85714
+H	15.0443	0	3.86571
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+H	9.33003	5.71429	12.4371
+H	9.33003	5.71429	14.2857
+H	9.33003	5.71429	15.2943
+H	9.33003	5.71429	17.1429
+H	9.33003	5.71429	18.1514
+H	9.33003	5.71429	6.72285
+H	9.33003	5.71429	8.57143
+H	9.33003	5.71429	9.58
+H	9.33003	8.57143	0
+H	9.33003	8.57143	1.00857
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+H	9.33003	8.57143	15.2943
+H	9.33003	8.57143	17.1429
+H	9.33003	8.57143	18.1514
+H	9.33003	8.57143	2.85714
+H	9.33003	8.57143	3.86571
+H	9.33003	8.57143	5.71429
+H	9.33003	8.57143	6.72285
+H	9.33003	8.57143	8.57143
+H	9.33003	8.57143	9.58
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+O	0	0	0.504284
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+O	0	0	6.21857
+O	0	0	9.07571
+O	0	11.4286	0.504284
+O	0	11.4286	11.9329
+O	0	11.4286	14.79
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+O	0	11.4286	9.07571
+O	0	14.2857	0.504284
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+O	0	14.2857	14.79
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+O	0	14.2857	3.36143
+O	0	14.2857	6.21857
+O	0	14.2857	9.07571
+O	0	17.1429	0.504284
+O	0	17.1429	11.9329
+O	0	17.1429	14.79
+O	0	17.1429	17.6471
+O	0	17.1429	3.36143
+O	0	17.1429	6.21857
+O	0	17.1429	9.07571
+O	0	2.85714	0.504284
+O	0	2.85714	11.9329
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+O	0	5.71429	3.36143
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+O	0	5.71429	9.07571
+O	0	8.57143	0.504284
+O	0	8.57143	11.9329
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+O	0	8.57143	17.6471
+O	0	8.57143	3.36143
+O	0	8.57143	6.21857
+O	0	8.57143	9.07571
+O	11.4286	0	0.504284
+O	11.4286	0	11.9329
+O	11.4286	0	14.79
+O	11.4286	0	17.6471
+O	11.4286	0	3.36143
+O	11.4286	0	6.21857
+O	11.4286	0	9.07571
+O	11.4286	11.4286	0.504284
+O	11.4286	11.4286	11.9329
+O	11.4286	11.4286	14.79
+O	11.4286	11.4286	17.6471
+O	11.4286	11.4286	3.36143
+O	11.4286	11.4286	6.21857
+O	11.4286	11.4286	9.07571
+O	11.4286	14.2857	0.504284
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+O	11.4286	14.2857	17.6471
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+O	11.4286	14.2857	9.07571
+O	11.4286	17.1429	0.504284
+O	11.4286	17.1429	11.9329
+O	11.4286	17.1429	14.79
+O	11.4286	17.1429	17.6471
+O	11.4286	17.1429	3.36143
+O	11.4286	17.1429	6.21857
+O	11.4286	17.1429	9.07571
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+O	11.4286	2.85714	9.07571
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+O	11.4286	5.71429	11.9329
+O	11.4286	5.71429	14.79
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+O	11.4286	5.71429	6.21857
+O	11.4286	5.71429	9.07571
+O	11.4286	8.57143	0.504284
+O	11.4286	8.57143	11.9329
+O	11.4286	8.57143	14.79
+O	11.4286	8.57143	17.6471
+O	11.4286	8.57143	3.36143
+O	11.4286	8.57143	6.21857
+O	11.4286	8.57143	9.07571
+O	14.2857	0	0.504284
+O	14.2857	0	11.9329
+O	14.2857	0	14.79
+O	14.2857	0	17.6471
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+O	14.2857	0	6.21857
+O	14.2857	0	9.07571
+O	14.2857	11.4286	0.504284
+O	14.2857	11.4286	11.9329
+O	14.2857	11.4286	14.79
+O	14.2857	11.4286	17.6471
+O	14.2857	11.4286	3.36143
+O	14.2857	11.4286	6.21857
+O	14.2857	11.4286	9.07571
+O	14.2857	14.2857	0.504284
+O	14.2857	14.2857	11.9329
+O	14.2857	14.2857	14.79
+O	14.2857	14.2857	17.6471
+O	14.2857	14.2857	3.36143
+O	14.2857	14.2857	6.21857
+O	14.2857	14.2857	9.07571
+O	14.2857	17.1429	0.504284
+O	14.2857	17.1429	11.9329
+O	14.2857	17.1429	14.79
+O	14.2857	17.1429	17.6471
+O	14.2857	17.1429	3.36143
+O	14.2857	17.1429	6.21857
+O	14.2857	17.1429	9.07571
+O	14.2857	2.85714	0.504284
+O	14.2857	2.85714	11.9329
+O	14.2857	2.85714	14.79
+O	14.2857	2.85714	17.6471
+O	14.2857	2.85714	3.36143
+O	14.2857	2.85714	6.21857
+O	14.2857	2.85714	9.07571
+O	14.2857	5.71429	0.504284
+O	14.2857	5.71429	11.9329
+O	14.2857	5.71429	14.79
+O	14.2857	5.71429	17.6471
+O	14.2857	5.71429	3.36143
+O	14.2857	5.71429	6.21857
+O	14.2857	5.71429	9.07571
+O	14.2857	8.57143	0.504284
+O	14.2857	8.57143	11.9329
+O	14.2857	8.57143	14.79
+O	14.2857	8.57143	17.6471
+O	14.2857	8.57143	3.36143
+O	14.2857	8.57143	6.21857
+O	14.2857	8.57143	9.07571
+O	17.1429	0	0.504284
+O	17.1429	0	11.9329
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+O	17.1429	0	17.6471
+O	17.1429	0	3.36143
+O	17.1429	0	6.21857
+O	17.1429	0	9.07571
+O	17.1429	11.4286	0.504284
+O	17.1429	11.4286	11.9329
+O	17.1429	11.4286	14.79
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+O	17.1429	11.4286	3.36143
+O	17.1429	11.4286	6.21857
+O	17.1429	11.4286	9.07571
+O	17.1429	14.2857	0.504284
+O	17.1429	14.2857	11.9329
+O	17.1429	14.2857	14.79
+O	17.1429	14.2857	17.6471
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+O	17.1429	14.2857	6.21857
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+O	17.1429	17.1429	17.6471
+O	17.1429	17.1429	3.36143
+O	17.1429	17.1429	6.21857
+O	17.1429	17.1429	9.07571
+O	17.1429	2.85714	0.504284
+O	17.1429	2.85714	11.9329
+O	17.1429	2.85714	14.79
+O	17.1429	2.85714	17.6471
+O	17.1429	2.85714	3.36143
+O	17.1429	2.85714	6.21857
+O	17.1429	2.85714	9.07571
+O	17.1429	5.71429	0.504284
+O	17.1429	5.71429	11.9329
+O	17.1429	5.71429	14.79
+O	17.1429	5.71429	17.6471
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+O	17.1429	5.71429	6.21857
+O	17.1429	5.71429	9.07571
+O	17.1429	8.57143	0.504284
+O	17.1429	8.57143	11.9329
+O	17.1429	8.57143	14.79
+O	17.1429	8.57143	17.6471
+O	17.1429	8.57143	3.36143
+O	17.1429	8.57143	6.21857
+O	17.1429	8.57143	9.07571
+O	2.85714	0	0.504284
+O	2.85714	0	11.9329
+O	2.85714	0	14.79
+O	2.85714	0	17.6471
+O	2.85714	0	3.36143
+O	2.85714	0	6.21857
+O	2.85714	0	9.07571
+O	2.85714	11.4286	0.504284
+O	2.85714	11.4286	11.9329
+O	2.85714	11.4286	14.79
+O	2.85714	11.4286	17.6471
+O	2.85714	11.4286	3.36143
+O	2.85714	11.4286	6.21857
+O	2.85714	11.4286	9.07571
+O	2.85714	14.2857	0.504284
+O	2.85714	14.2857	11.9329
+O	2.85714	14.2857	14.79
+O	2.85714	14.2857	17.6471
+O	2.85714	14.2857	3.36143
+O	2.85714	14.2857	6.21857
+O	2.85714	14.2857	9.07571
+O	2.85714	17.1429	0.504284
+O	2.85714	17.1429	11.9329
+O	2.85714	17.1429	14.79
+O	2.85714	17.1429	17.6471
+O	2.85714	17.1429	3.36143
+O	2.85714	17.1429	6.21857
+O	2.85714	17.1429	9.07571
+O	2.85714	2.85714	0.504284
+O	2.85714	2.85714	11.9329
+O	2.85714	2.85714	14.79
+O	2.85714	2.85714	17.6471
+O	2.85714	2.85714	3.36143
+O	2.85714	2.85714	6.21857
+O	2.85714	2.85714	9.07571
+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	11.9329
+O	2.85714	5.71429	14.79
+O	2.85714	5.71429	17.6471
+O	2.85714	5.71429	3.36143
+O	2.85714	5.71429	6.21857
+O	2.85714	5.71429	9.07571
+O	2.85714	8.57143	0.504284
+O	2.85714	8.57143	11.9329
+O	2.85714	8.57143	14.79
+O	2.85714	8.57143	17.6471
+O	2.85714	8.57143	3.36143
+O	2.85714	8.57143	6.21857
+O	2.85714	8.57143	9.07571
+O	5.71429	0	0.504284
+O	5.71429	0	11.9329
+O	5.71429	0	14.79
+O	5.71429	0	17.6471
+O	5.71429	0	3.36143
+O	5.71429	0	6.21857
+O	5.71429	0	9.07571
+O	5.71429	11.4286	0.504284
+O	5.71429	11.4286	11.9329
+O	5.71429	11.4286	14.79
+O	5.71429	11.4286	17.6471
+O	5.71429	11.4286	3.36143
+O	5.71429	11.4286	6.21857
+O	5.71429	11.4286	9.07571
+O	5.71429	14.2857	0.504284
+O	5.71429	14.2857	11.9329
+O	5.71429	14.2857	14.79
+O	5.71429	14.2857	17.6471
+O	5.71429	14.2857	3.36143
+O	5.71429	14.2857	6.21857
+O	5.71429	14.2857	9.07571
+O	5.71429	17.1429	0.504284
+O	5.71429	17.1429	11.9329
+O	5.71429	17.1429	14.79
+O	5.71429	17.1429	17.6471
+O	5.71429	17.1429	3.36143
+O	5.71429	17.1429	6.21857
+O	5.71429	17.1429	9.07571
+O	5.71429	2.85714	0.504284
+O	5.71429	2.85714	11.9329
+O	5.71429	2.85714	14.79
+O	5.71429	2.85714	17.6471
+O	5.71429	2.85714	6.21857
+O	5.71429	2.85714	9.07571
+O	5.71429	5.71429	0.504284
+O	5.71429	5.71429	11.9329
+O	5.71429	5.71429	14.79
+O	5.71429	5.71429	17.6471
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	11.9329
+O	5.71429	8.57143	14.79
+O	5.71429	8.57143	17.6471
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	5.71429	8.57143	9.07571
+O	8.57143	0	0.504284
+O	8.57143	0	11.9329
+O	8.57143	0	14.79
+O	8.57143	0	17.6471
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	11.4286	0.504284
+O	8.57143	11.4286	11.9329
+O	8.57143	11.4286	14.79
+O	8.57143	11.4286	17.6471
+O	8.57143	11.4286	3.36143
+O	8.57143	11.4286	6.21857
+O	8.57143	11.4286	9.07571
+O	8.57143	14.2857	0.504284
+O	8.57143	14.2857	11.9329
+O	8.57143	14.2857	14.79
+O	8.57143	14.2857	17.6471
+O	8.57143	14.2857	3.36143
+O	8.57143	14.2857	6.21857
+O	8.57143	14.2857	9.07571
+O	8.57143	17.1429	0.504284
+O	8.57143	17.1429	11.9329
+O	8.57143	17.1429	14.79
+O	8.57143	17.1429	17.6471
+O	8.57143	17.1429	3.36143
+O	8.57143	17.1429	6.21857
+O	8.57143	17.1429	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	11.9329
+O	8.57143	2.85714	14.79
+O	8.57143	2.85714	17.6471
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	11.9329
+O	8.57143	5.71429	14.79
+O	8.57143	5.71429	17.6471
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	11.9329
+O	8.57143	8.57143	14.79
+O	8.57143	8.57143	17.6471
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
+O	8.57143	8.57143	9.07571
Index: tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz
===================================================================
--- tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,1018 @@
+1016
+	Created by molecuilder on Mon Aug  9 19:15:41 2010
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	6.39363	3.90454	3.53589
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+H	0.758602	0	1.00857
+H	0.758602	0	0
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+H	0.758602	5.71429	9.58
+H	0.758602	5.71429	8.57143
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	11.4286
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	14.2857
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	17.1429
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	0
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	2.85714
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	5.71429
+H	0.758602	8.57143	9.58
+H	0.758602	8.57143	8.57143
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	11.4286
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	14.2857
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	17.1429
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	0
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	2.85714
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	5.71429
+H	0.758602	11.4286	9.58
+H	0.758602	11.4286	8.57143
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	11.4286
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	14.2857
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+O	17.1429	0	11.9329
+O	17.1429	0	14.79
+O	17.1429	0	17.6471
+O	17.1429	2.85714	0.504284
+O	17.1429	2.85714	3.36143
+O	17.1429	2.85714	6.21857
+O	17.1429	2.85714	9.07571
+O	17.1429	2.85714	11.9329
+O	17.1429	2.85714	14.79
+O	17.1429	2.85714	17.6471
+O	17.1429	5.71429	0.504284
+O	17.1429	5.71429	3.36143
+O	17.1429	5.71429	6.21857
+O	17.1429	5.71429	9.07571
+O	17.1429	5.71429	11.9329
+O	17.1429	5.71429	14.79
+O	17.1429	5.71429	17.6471
+O	17.1429	8.57143	0.504284
+O	17.1429	8.57143	3.36143
+O	17.1429	8.57143	6.21857
+O	17.1429	8.57143	9.07571
+O	17.1429	8.57143	11.9329
+O	17.1429	8.57143	14.79
+O	17.1429	8.57143	17.6471
+O	17.1429	11.4286	0.504284
+O	17.1429	11.4286	3.36143
+O	17.1429	11.4286	6.21857
+O	17.1429	11.4286	9.07571
+O	17.1429	11.4286	11.9329
+O	17.1429	11.4286	14.79
+O	17.1429	11.4286	17.6471
+O	17.1429	14.2857	0.504284
+O	17.1429	14.2857	3.36143
+O	17.1429	14.2857	6.21857
+O	17.1429	14.2857	9.07571
+O	17.1429	14.2857	11.9329
+O	17.1429	14.2857	14.79
+O	17.1429	14.2857	17.6471
+O	17.1429	17.1429	0.504284
+O	17.1429	17.1429	3.36143
+O	17.1429	17.1429	6.21857
+O	17.1429	17.1429	9.07571
+O	17.1429	17.1429	11.9329
+O	17.1429	17.1429	14.79
+O	17.1429	17.1429	17.6471
Index: tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at
===================================================================
--- tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,31 @@
+### Removing atoms inside cuboid
+
+AT_SETUP([Atoms - Removing cuboid of atoms with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz test-withoutcuboid.xyz], 0)
+AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-withoutcuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz test-cuboid.xyz], 0)
+AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-cuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz test-withoutcuboid.xyz], 0)
+AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-withoutcuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz test-cuboid.xyz], 0)
+AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-cuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,144 @@
+C	7.28359	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	9.78209	3.27519	3.53589
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	5.71429
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	3.86571
+H	10.672	3.90454	3.53589
+H	12.1872	0	0
+H	12.1872	0	1.00857
+H	12.1872	0	2.85714
+H	12.1872	0	3.86571
+H	12.1872	0	5.71429
+H	12.1872	0	6.72285
+H	12.1872	2.85714	0
+H	12.1872	2.85714	1.00857
+H	12.1872	2.85714	5.71429
+H	12.1872	2.85714	6.72285
+H	12.1872	5.71429	0
+H	12.1872	5.71429	1.00857
+H	12.1872	5.71429	2.85714
+H	12.1872	5.71429	3.86571
+H	12.1872	5.71429	5.71429
+H	12.1872	5.71429	6.72285
+H	3.61574	0	0
+H	3.61574	0	1.00857
+H	3.61574	0	2.85714
+H	3.61574	0	3.86571
+H	3.61574	0	5.71429
+H	3.61574	0	6.72285
+H	3.61574	2.85714	0
+H	3.61574	2.85714	1.00857
+H	3.61574	2.85714	2.85714
+H	3.61574	2.85714	3.86571
+H	3.61574	2.85714	5.71429
+H	3.61574	2.85714	6.72285
+H	3.61574	2.85714	8.57143
+H	3.61574	5.71429	0
+H	3.61574	5.71429	1.00857
+H	3.61574	5.71429	2.85714
+H	3.61574	5.71429	3.86571
+H	3.61574	5.71429	5.71429
+H	3.61574	5.71429	6.72285
+H	3.61574	5.71429	8.57143
+H	3.61574	8.57143	1.00857
+H	3.61574	8.57143	2.85714
+H	3.61574	8.57143	3.86571
+H	3.61574	8.57143	5.71429
+H	6.39363	3.90454	3.53589
+H	6.47289	0	0
+H	6.47289	0	1.00857
+H	6.47289	0	2.85714
+H	6.47289	0	3.86571
+H	6.47289	0	5.71429
+H	6.47289	0	6.72285
+H	6.47289	0	8.57143
+H	6.47289	0	9.58
+H	6.47289	2.85714	0
+H	6.47289	2.85714	6.72285
+H	6.47289	2.85714	8.57143
+H	6.47289	2.85714	9.58
+H	6.47289	5.71429	0
+H	6.47289	5.71429	1.00857
+H	6.47289	5.71429	5.71429
+H	6.47289	5.71429	6.72285
+H	6.47289	5.71429	8.57143
+H	6.47289	5.71429	9.58
+H	6.47289	8.57143	0
+H	6.47289	8.57143	1.00857
+H	6.47289	8.57143	2.85714
+H	6.47289	8.57143	3.86571
+H	6.47289	8.57143	5.71429
+H	6.47289	8.57143	6.72285
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	9.33003	0	0
+H	9.33003	0	1.00857
+H	9.33003	0	2.85714
+H	9.33003	0	3.86571
+H	9.33003	0	5.71429
+H	9.33003	0	6.72285
+H	9.33003	0	8.57143
+H	9.33003	2.85714	0
+H	9.33003	2.85714	6.72285
+H	9.33003	2.85714	8.57143
+H	9.33003	2.85714	9.58
+H	9.33003	5.71429	0
+H	9.33003	5.71429	6.72285
+H	9.33003	5.71429	8.57143
+H	9.33003	5.71429	9.58
+H	9.33003	8.57143	0
+H	9.33003	8.57143	1.00857
+H	9.33003	8.57143	2.85714
+H	9.33003	8.57143	3.86571
+H	9.33003	8.57143	5.71429
+H	9.33003	8.57143	6.72285
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+O	11.4286	0	0.504284
+O	11.4286	0	3.36143
+O	11.4286	0	6.21857
+O	11.4286	2.85714	0.504284
+O	11.4286	2.85714	6.21857
+O	11.4286	2.85714	9.07571
+O	11.4286	5.71429	0.504284
+O	11.4286	5.71429	6.21857
+O	11.4286	8.57143	3.36143
+O	2.85714	0	0.504284
+O	2.85714	0	3.36143
+O	2.85714	0	6.21857
+O	2.85714	2.85714	0.504284
+O	2.85714	2.85714	3.36143
+O	2.85714	2.85714	6.21857
+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	3.36143
+O	2.85714	5.71429	6.21857
+O	2.85714	8.57143	3.36143
+O	5.71429	0	0.504284
+O	5.71429	0	3.36143
+O	5.71429	0	6.21857
+O	5.71429	0	9.07571
+O	5.71429	2.85714	0.504284
+O	5.71429	2.85714	6.21857
+O	5.71429	2.85714	9.07571
+O	5.71429	5.71429	0.504284
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	8.57143	0	0.504284
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
Index: tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,872 @@
+H	0.758602	0	0
+H	0.758602	0	1.00857
+H	0.758602	0	11.4286
+H	0.758602	0	12.4371
+H	0.758602	0	14.2857
+H	0.758602	0	15.2943
+H	0.758602	0	17.1429
+H	0.758602	0	18.1514
+H	0.758602	0	2.85714
+H	0.758602	0	3.86571
+H	0.758602	0	5.71429
+H	0.758602	0	6.72285
+H	0.758602	0	8.57143
+H	0.758602	0	9.58
+H	0.758602	11.4286	0
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	11.4286
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	14.2857
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	17.1429
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	2.85714
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	5.71429
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	8.57143
+H	0.758602	11.4286	9.58
+H	0.758602	14.2857	0
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	11.4286
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	14.2857
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	17.1429
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	2.85714
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	5.71429
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	8.57143
+H	0.758602	14.2857	9.58
+H	0.758602	17.1429	0
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	11.4286
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	14.2857
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	17.1429
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	2.85714
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	5.71429
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	8.57143
+H	0.758602	17.1429	9.58
+H	0.758602	2.85714	0
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	11.4286
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	14.2857
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	17.1429
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	8.57143
+H	0.758602	2.85714	9.58
+H	0.758602	5.71429	0
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	11.4286
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	14.2857
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	17.1429
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	5.71429
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	8.57143
+H	0.758602	5.71429	9.58
+H	0.758602	8.57143	0
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	11.4286
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	14.2857
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	17.1429
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	2.85714
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	5.71429
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	8.57143
+H	0.758602	8.57143	9.58
+H	12.1872	0	11.4286
+H	12.1872	0	12.4371
+H	12.1872	0	14.2857
+H	12.1872	0	15.2943
+H	12.1872	0	17.1429
+H	12.1872	0	18.1514
+H	12.1872	0	8.57143
+H	12.1872	0	9.58
+H	12.1872	11.4286	0
+H	12.1872	11.4286	1.00857
+H	12.1872	11.4286	11.4286
+H	12.1872	11.4286	12.4371
+H	12.1872	11.4286	14.2857
+H	12.1872	11.4286	15.2943
+H	12.1872	11.4286	17.1429
+H	12.1872	11.4286	18.1514
+H	12.1872	11.4286	2.85714
+H	12.1872	11.4286	3.86571
+H	12.1872	11.4286	5.71429
+H	12.1872	11.4286	6.72285
+H	12.1872	11.4286	8.57143
+H	12.1872	11.4286	9.58
+H	12.1872	14.2857	0
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	11.4286
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	14.2857
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	17.1429
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	2.85714
+H	12.1872	14.2857	3.86571
+H	12.1872	14.2857	5.71429
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	8.57143
+H	12.1872	14.2857	9.58
+H	12.1872	17.1429	0
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	11.4286
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	14.2857
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	17.1429
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	2.85714
+H	12.1872	17.1429	3.86571
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+O	0	0	0.504284
+O	0	0	11.9329
+O	0	0	14.79
+O	0	0	17.6471
+O	0	0	3.36143
+O	0	0	6.21857
+O	0	0	9.07571
+O	0	11.4286	0.504284
+O	0	11.4286	11.9329
+O	0	11.4286	14.79
+O	0	11.4286	17.6471
+O	0	11.4286	3.36143
+O	0	11.4286	6.21857
+O	0	11.4286	9.07571
+O	0	14.2857	0.504284
+O	0	14.2857	11.9329
+O	0	14.2857	14.79
+O	0	14.2857	17.6471
+O	0	14.2857	3.36143
+O	0	14.2857	6.21857
+O	0	14.2857	9.07571
+O	0	17.1429	0.504284
+O	0	17.1429	11.9329
+O	0	17.1429	14.79
+O	0	17.1429	17.6471
+O	0	17.1429	3.36143
+O	0	17.1429	6.21857
+O	0	17.1429	9.07571
+O	0	2.85714	0.504284
+O	0	2.85714	11.9329
+O	0	2.85714	14.79
+O	0	2.85714	17.6471
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+O	0	2.85714	6.21857
+O	0	2.85714	9.07571
+O	0	5.71429	0.504284
+O	0	5.71429	11.9329
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+O	0	5.71429	3.36143
+O	0	5.71429	6.21857
+O	0	5.71429	9.07571
+O	0	8.57143	0.504284
+O	0	8.57143	11.9329
+O	0	8.57143	14.79
+O	0	8.57143	17.6471
+O	0	8.57143	3.36143
+O	0	8.57143	6.21857
+O	0	8.57143	9.07571
+O	11.4286	0	11.9329
+O	11.4286	0	14.79
+O	11.4286	0	17.6471
+O	11.4286	0	9.07571
+O	11.4286	11.4286	0.504284
+O	11.4286	11.4286	11.9329
+O	11.4286	11.4286	14.79
+O	11.4286	11.4286	17.6471
+O	11.4286	11.4286	3.36143
+O	11.4286	11.4286	6.21857
+O	11.4286	11.4286	9.07571
+O	11.4286	14.2857	0.504284
+O	11.4286	14.2857	11.9329
+O	11.4286	14.2857	14.79
+O	11.4286	14.2857	17.6471
+O	11.4286	14.2857	3.36143
+O	11.4286	14.2857	6.21857
+O	11.4286	14.2857	9.07571
+O	11.4286	17.1429	0.504284
+O	11.4286	17.1429	11.9329
+O	11.4286	17.1429	14.79
+O	11.4286	17.1429	17.6471
+O	11.4286	17.1429	3.36143
+O	11.4286	17.1429	6.21857
+O	11.4286	17.1429	9.07571
+O	11.4286	2.85714	11.9329
+O	11.4286	2.85714	14.79
+O	11.4286	2.85714	17.6471
+O	11.4286	5.71429	11.9329
+O	11.4286	5.71429	14.79
+O	11.4286	5.71429	17.6471
+O	11.4286	5.71429	9.07571
+O	11.4286	8.57143	0.504284
+O	11.4286	8.57143	11.9329
+O	11.4286	8.57143	14.79
+O	11.4286	8.57143	17.6471
+O	11.4286	8.57143	6.21857
+O	11.4286	8.57143	9.07571
+O	14.2857	0	0.504284
+O	14.2857	0	11.9329
+O	14.2857	0	14.79
+O	14.2857	0	17.6471
+O	14.2857	0	3.36143
+O	14.2857	0	6.21857
+O	14.2857	0	9.07571
+O	14.2857	11.4286	0.504284
+O	14.2857	11.4286	11.9329
+O	14.2857	11.4286	14.79
+O	14.2857	11.4286	17.6471
+O	14.2857	11.4286	3.36143
+O	14.2857	11.4286	6.21857
+O	14.2857	11.4286	9.07571
+O	14.2857	14.2857	0.504284
+O	14.2857	14.2857	11.9329
+O	14.2857	14.2857	14.79
+O	14.2857	14.2857	17.6471
+O	14.2857	14.2857	3.36143
+O	14.2857	14.2857	6.21857
+O	14.2857	14.2857	9.07571
+O	14.2857	17.1429	0.504284
+O	14.2857	17.1429	11.9329
+O	14.2857	17.1429	14.79
+O	14.2857	17.1429	17.6471
+O	14.2857	17.1429	3.36143
+O	14.2857	17.1429	6.21857
+O	14.2857	17.1429	9.07571
+O	14.2857	2.85714	0.504284
+O	14.2857	2.85714	11.9329
+O	14.2857	2.85714	14.79
+O	14.2857	2.85714	17.6471
+O	14.2857	2.85714	3.36143
+O	14.2857	2.85714	6.21857
+O	14.2857	2.85714	9.07571
+O	14.2857	5.71429	0.504284
+O	14.2857	5.71429	11.9329
+O	14.2857	5.71429	14.79
+O	14.2857	5.71429	17.6471
+O	14.2857	5.71429	3.36143
+O	14.2857	5.71429	6.21857
+O	14.2857	5.71429	9.07571
+O	14.2857	8.57143	0.504284
+O	14.2857	8.57143	11.9329
+O	14.2857	8.57143	14.79
+O	14.2857	8.57143	17.6471
+O	14.2857	8.57143	3.36143
+O	14.2857	8.57143	6.21857
+O	14.2857	8.57143	9.07571
+O	17.1429	0	0.504284
+O	17.1429	0	11.9329
+O	17.1429	0	14.79
+O	17.1429	0	17.6471
+O	17.1429	0	3.36143
+O	17.1429	0	6.21857
+O	17.1429	0	9.07571
+O	17.1429	11.4286	0.504284
+O	17.1429	11.4286	11.9329
+O	17.1429	11.4286	14.79
+O	17.1429	11.4286	17.6471
+O	17.1429	11.4286	3.36143
+O	17.1429	11.4286	6.21857
+O	17.1429	11.4286	9.07571
+O	17.1429	14.2857	0.504284
+O	17.1429	14.2857	11.9329
+O	17.1429	14.2857	14.79
+O	17.1429	14.2857	17.6471
+O	17.1429	14.2857	3.36143
+O	17.1429	14.2857	6.21857
+O	17.1429	14.2857	9.07571
+O	17.1429	17.1429	0.504284
+O	17.1429	17.1429	11.9329
+O	17.1429	17.1429	14.79
+O	17.1429	17.1429	17.6471
+O	17.1429	17.1429	3.36143
+O	17.1429	17.1429	6.21857
+O	17.1429	17.1429	9.07571
+O	17.1429	2.85714	0.504284
+O	17.1429	2.85714	11.9329
+O	17.1429	2.85714	14.79
+O	17.1429	2.85714	17.6471
+O	17.1429	2.85714	3.36143
+O	17.1429	2.85714	6.21857
+O	17.1429	2.85714	9.07571
+O	17.1429	5.71429	0.504284
+O	17.1429	5.71429	11.9329
+O	17.1429	5.71429	14.79
+O	17.1429	5.71429	17.6471
+O	17.1429	5.71429	3.36143
+O	17.1429	5.71429	6.21857
+O	17.1429	5.71429	9.07571
+O	17.1429	8.57143	0.504284
+O	17.1429	8.57143	11.9329
+O	17.1429	8.57143	14.79
+O	17.1429	8.57143	17.6471
+O	17.1429	8.57143	3.36143
+O	17.1429	8.57143	6.21857
+O	17.1429	8.57143	9.07571
+O	2.85714	0	11.9329
+O	2.85714	0	14.79
+O	2.85714	0	17.6471
+O	2.85714	0	9.07571
+O	2.85714	11.4286	0.504284
+O	2.85714	11.4286	11.9329
+O	2.85714	11.4286	14.79
+O	2.85714	11.4286	17.6471
+O	2.85714	11.4286	3.36143
+O	2.85714	11.4286	6.21857
+O	2.85714	11.4286	9.07571
+O	2.85714	14.2857	0.504284
+O	2.85714	14.2857	11.9329
+O	2.85714	14.2857	14.79
+O	2.85714	14.2857	17.6471
+O	2.85714	14.2857	3.36143
+O	2.85714	14.2857	6.21857
+O	2.85714	14.2857	9.07571
+O	2.85714	17.1429	0.504284
+O	2.85714	17.1429	11.9329
+O	2.85714	17.1429	14.79
+O	2.85714	17.1429	17.6471
+O	2.85714	17.1429	3.36143
+O	2.85714	17.1429	6.21857
+O	2.85714	17.1429	9.07571
+O	2.85714	2.85714	11.9329
+O	2.85714	2.85714	14.79
+O	2.85714	2.85714	17.6471
+O	2.85714	2.85714	9.07571
+O	2.85714	5.71429	11.9329
+O	2.85714	5.71429	14.79
+O	2.85714	5.71429	17.6471
+O	2.85714	5.71429	9.07571
+O	2.85714	8.57143	0.504284
+O	2.85714	8.57143	11.9329
+O	2.85714	8.57143	14.79
+O	2.85714	8.57143	17.6471
+O	2.85714	8.57143	6.21857
+O	2.85714	8.57143	9.07571
+O	5.71429	0	11.9329
+O	5.71429	0	14.79
+O	5.71429	0	17.6471
+O	5.71429	11.4286	0.504284
+O	5.71429	11.4286	11.9329
+O	5.71429	11.4286	14.79
+O	5.71429	11.4286	17.6471
+O	5.71429	11.4286	3.36143
+O	5.71429	11.4286	6.21857
+O	5.71429	11.4286	9.07571
+O	5.71429	14.2857	0.504284
+O	5.71429	14.2857	11.9329
+O	5.71429	14.2857	14.79
+O	5.71429	14.2857	17.6471
+O	5.71429	14.2857	3.36143
+O	5.71429	14.2857	6.21857
+O	5.71429	14.2857	9.07571
+O	5.71429	17.1429	0.504284
+O	5.71429	17.1429	11.9329
+O	5.71429	17.1429	14.79
+O	5.71429	17.1429	17.6471
+O	5.71429	17.1429	3.36143
+O	5.71429	17.1429	6.21857
+O	5.71429	17.1429	9.07571
+O	5.71429	2.85714	11.9329
+O	5.71429	2.85714	14.79
+O	5.71429	2.85714	17.6471
+O	5.71429	5.71429	11.9329
+O	5.71429	5.71429	14.79
+O	5.71429	5.71429	17.6471
+O	5.71429	8.57143	11.9329
+O	5.71429	8.57143	14.79
+O	5.71429	8.57143	17.6471
+O	5.71429	8.57143	9.07571
+O	8.57143	0	11.9329
+O	8.57143	0	14.79
+O	8.57143	0	17.6471
+O	8.57143	11.4286	0.504284
+O	8.57143	11.4286	11.9329
+O	8.57143	11.4286	14.79
+O	8.57143	11.4286	17.6471
+O	8.57143	11.4286	3.36143
+O	8.57143	11.4286	6.21857
+O	8.57143	11.4286	9.07571
+O	8.57143	14.2857	0.504284
+O	8.57143	14.2857	11.9329
+O	8.57143	14.2857	14.79
+O	8.57143	14.2857	17.6471
+O	8.57143	14.2857	3.36143
+O	8.57143	14.2857	6.21857
+O	8.57143	14.2857	9.07571
+O	8.57143	17.1429	0.504284
+O	8.57143	17.1429	11.9329
+O	8.57143	17.1429	14.79
+O	8.57143	17.1429	17.6471
+O	8.57143	17.1429	3.36143
+O	8.57143	17.1429	6.21857
+O	8.57143	17.1429	9.07571
+O	8.57143	2.85714	11.9329
+O	8.57143	2.85714	14.79
+O	8.57143	2.85714	17.6471
+O	8.57143	5.71429	11.9329
+O	8.57143	5.71429	14.79
+O	8.57143	5.71429	17.6471
+O	8.57143	8.57143	11.9329
+O	8.57143	8.57143	14.79
+O	8.57143	8.57143	17.6471
+O	8.57143	8.57143	9.07571
Index: tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted
===================================================================
--- tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,1016 @@
+C	7.28359	3.27519	3.53589
+C	8.53279	4.15859	3.53589
+C	9.78209	3.27519	3.53589
+H	0.758602	0	0
+H	0.758602	0	1.00857
+H	0.758602	0	11.4286
+H	0.758602	0	12.4371
+H	0.758602	0	14.2857
+H	0.758602	0	15.2943
+H	0.758602	0	17.1429
+H	0.758602	0	18.1514
+H	0.758602	0	2.85714
+H	0.758602	0	3.86571
+H	0.758602	0	5.71429
+H	0.758602	0	6.72285
+H	0.758602	0	8.57143
+H	0.758602	0	9.58
+H	0.758602	11.4286	0
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	11.4286
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	14.2857
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	17.1429
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	2.85714
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	5.71429
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	8.57143
+H	0.758602	11.4286	9.58
+H	0.758602	14.2857	0
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	11.4286
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	14.2857
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	17.1429
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	2.85714
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	5.71429
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	8.57143
+H	0.758602	14.2857	9.58
+H	0.758602	17.1429	0
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	11.4286
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	14.2857
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	17.1429
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	2.85714
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	5.71429
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	8.57143
+H	0.758602	17.1429	9.58
+H	0.758602	2.85714	0
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	11.4286
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	14.2857
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	17.1429
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	2.85714
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	5.71429
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	8.57143
+H	0.758602	2.85714	9.58
+H	0.758602	5.71429	0
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	11.4286
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	14.2857
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	17.1429
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	2.85714
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	5.71429
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	8.57143
+H	0.758602	5.71429	9.58
+H	0.758602	8.57143	0
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	11.4286
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	14.2857
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	17.1429
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	2.85714
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	5.71429
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	8.57143
+H	0.758602	8.57143	9.58
+H	10.672	3.90454	3.53589
+H	12.1872	0	0
+H	12.1872	0	1.00857
+H	12.1872	0	11.4286
+H	12.1872	0	12.4371
+H	12.1872	0	14.2857
+H	12.1872	0	15.2943
+H	12.1872	0	17.1429
+H	12.1872	0	18.1514
+H	12.1872	0	2.85714
+H	12.1872	0	3.86571
+H	12.1872	0	5.71429
+H	12.1872	0	6.72285
+H	12.1872	0	8.57143
+H	12.1872	0	9.58
+H	12.1872	11.4286	0
+H	12.1872	11.4286	1.00857
+H	12.1872	11.4286	11.4286
+H	12.1872	11.4286	12.4371
+H	12.1872	11.4286	14.2857
+H	12.1872	11.4286	15.2943
+H	12.1872	11.4286	17.1429
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+H	12.1872	11.4286	2.85714
+H	12.1872	11.4286	3.86571
+H	12.1872	11.4286	5.71429
+H	12.1872	11.4286	6.72285
+H	12.1872	11.4286	8.57143
+H	12.1872	11.4286	9.58
+H	12.1872	14.2857	0
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	11.4286
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	14.2857
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	17.1429
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	2.85714
+H	12.1872	14.2857	3.86571
+H	12.1872	14.2857	5.71429
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	8.57143
+H	12.1872	14.2857	9.58
+H	12.1872	17.1429	0
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	11.4286
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	14.2857
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+H	9.33003	0	15.2943
+H	9.33003	0	17.1429
+H	9.33003	0	18.1514
+H	9.33003	0	2.85714
+H	9.33003	0	3.86571
+H	9.33003	0	5.71429
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+H	9.33003	0	8.57143
+H	9.33003	0	9.58
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+H	9.33003	11.4286	1.00857
+H	9.33003	11.4286	11.4286
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+H	9.33003	11.4286	15.2943
+H	9.33003	11.4286	17.1429
+H	9.33003	11.4286	18.1514
+H	9.33003	11.4286	2.85714
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+H	9.33003	11.4286	6.72285
+H	9.33003	11.4286	8.57143
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+H	9.33003	14.2857	0
+H	9.33003	14.2857	1.00857
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+H	9.33003	8.57143	9.58
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+O	11.4286	0	6.21857
+O	11.4286	0	9.07571
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+O	11.4286	11.4286	11.9329
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+O	11.4286	11.4286	3.36143
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+O	11.4286	17.1429	17.6471
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+O	14.2857	11.4286	6.21857
+O	14.2857	11.4286	9.07571
+O	14.2857	14.2857	0.504284
+O	14.2857	14.2857	11.9329
+O	14.2857	14.2857	14.79
+O	14.2857	14.2857	17.6471
+O	14.2857	14.2857	3.36143
+O	14.2857	14.2857	6.21857
+O	14.2857	14.2857	9.07571
+O	14.2857	17.1429	0.504284
+O	14.2857	17.1429	11.9329
+O	14.2857	17.1429	14.79
+O	14.2857	17.1429	17.6471
+O	14.2857	17.1429	3.36143
+O	14.2857	17.1429	6.21857
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+O	14.2857	5.71429	0.504284
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+O	14.2857	5.71429	17.6471
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+O	14.2857	5.71429	9.07571
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+O	14.2857	8.57143	11.9329
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+O	2.85714	11.4286	11.9329
+O	2.85714	11.4286	14.79
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+O	2.85714	5.71429	0.504284
+O	2.85714	5.71429	11.9329
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+O	2.85714	5.71429	3.36143
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+O	2.85714	5.71429	9.07571
+O	2.85714	8.57143	0.504284
+O	2.85714	8.57143	11.9329
+O	2.85714	8.57143	14.79
+O	2.85714	8.57143	17.6471
+O	2.85714	8.57143	3.36143
+O	2.85714	8.57143	6.21857
+O	2.85714	8.57143	9.07571
+O	5.71429	0	0.504284
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+O	5.71429	0	17.6471
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+O	5.71429	11.4286	9.07571
+O	5.71429	14.2857	0.504284
+O	5.71429	14.2857	11.9329
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+O	5.71429	14.2857	17.6471
+O	5.71429	14.2857	3.36143
+O	5.71429	14.2857	6.21857
+O	5.71429	14.2857	9.07571
+O	5.71429	17.1429	0.504284
+O	5.71429	17.1429	11.9329
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+O	5.71429	17.1429	17.6471
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+O	5.71429	17.1429	6.21857
+O	5.71429	17.1429	9.07571
+O	5.71429	2.85714	0.504284
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+O	5.71429	2.85714	9.07571
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+O	5.71429	5.71429	14.79
+O	5.71429	5.71429	17.6471
+O	5.71429	5.71429	6.21857
+O	5.71429	5.71429	9.07571
+O	5.71429	8.57143	0.504284
+O	5.71429	8.57143	11.9329
+O	5.71429	8.57143	14.79
+O	5.71429	8.57143	17.6471
+O	5.71429	8.57143	3.36143
+O	5.71429	8.57143	6.21857
+O	5.71429	8.57143	9.07571
+O	8.57143	0	0.504284
+O	8.57143	0	11.9329
+O	8.57143	0	14.79
+O	8.57143	0	17.6471
+O	8.57143	0	3.36143
+O	8.57143	0	6.21857
+O	8.57143	0	9.07571
+O	8.57143	11.4286	0.504284
+O	8.57143	11.4286	11.9329
+O	8.57143	11.4286	14.79
+O	8.57143	11.4286	17.6471
+O	8.57143	11.4286	3.36143
+O	8.57143	11.4286	6.21857
+O	8.57143	11.4286	9.07571
+O	8.57143	14.2857	0.504284
+O	8.57143	14.2857	11.9329
+O	8.57143	14.2857	14.79
+O	8.57143	14.2857	17.6471
+O	8.57143	14.2857	3.36143
+O	8.57143	14.2857	6.21857
+O	8.57143	14.2857	9.07571
+O	8.57143	17.1429	0.504284
+O	8.57143	17.1429	11.9329
+O	8.57143	17.1429	14.79
+O	8.57143	17.1429	17.6471
+O	8.57143	17.1429	3.36143
+O	8.57143	17.1429	6.21857
+O	8.57143	17.1429	9.07571
+O	8.57143	2.85714	0.504284
+O	8.57143	2.85714	11.9329
+O	8.57143	2.85714	14.79
+O	8.57143	2.85714	17.6471
+O	8.57143	2.85714	9.07571
+O	8.57143	5.71429	0.504284
+O	8.57143	5.71429	11.9329
+O	8.57143	5.71429	14.79
+O	8.57143	5.71429	17.6471
+O	8.57143	5.71429	9.07571
+O	8.57143	8.57143	0.504284
+O	8.57143	8.57143	11.9329
+O	8.57143	8.57143	14.79
+O	8.57143	8.57143	17.6471
+O	8.57143	8.57143	3.36143
+O	8.57143	8.57143	6.21857
+O	8.57143	8.57143	9.07571
Index: tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz
===================================================================
--- tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,1018 @@
+1016
+	Created by molecuilder on Mon Aug  9 19:15:41 2010
+H	9.78209	2.64589	2.64589
+H	9.78209	2.64589	4.42589
+H	10.672	3.90454	3.53589
+H	8.53279	4.78789	2.64589
+H	8.53279	4.78789	4.42589
+H	6.39363	3.90454	3.53589
+H	7.28359	2.64589	2.64589
+H	7.28359	2.64589	4.42589
+H	0.758602	0	1.00857
+H	0.758602	0	0
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+H	0.758602	0	15.2943
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+O	11.4286	17.1429	3.36143
+O	11.4286	17.1429	6.21857
+O	11.4286	17.1429	9.07571
+O	11.4286	17.1429	11.9329
+O	11.4286	17.1429	14.79
+O	11.4286	17.1429	17.6471
+O	14.2857	0	0.504284
+O	14.2857	0	3.36143
+O	14.2857	0	6.21857
+O	14.2857	0	9.07571
+O	14.2857	0	11.9329
+O	14.2857	0	14.79
+O	14.2857	0	17.6471
+O	14.2857	2.85714	0.504284
+O	14.2857	2.85714	3.36143
+O	14.2857	2.85714	6.21857
+O	14.2857	2.85714	9.07571
+O	14.2857	2.85714	11.9329
+O	14.2857	2.85714	14.79
+O	14.2857	2.85714	17.6471
+O	14.2857	5.71429	0.504284
+O	14.2857	5.71429	3.36143
+O	14.2857	5.71429	6.21857
+O	14.2857	5.71429	9.07571
+O	14.2857	5.71429	11.9329
+O	14.2857	5.71429	14.79
+O	14.2857	5.71429	17.6471
+O	14.2857	8.57143	0.504284
+O	14.2857	8.57143	3.36143
+O	14.2857	8.57143	6.21857
+O	14.2857	8.57143	9.07571
+O	14.2857	8.57143	11.9329
+O	14.2857	8.57143	14.79
+O	14.2857	8.57143	17.6471
+O	14.2857	11.4286	0.504284
+O	14.2857	11.4286	3.36143
+O	14.2857	11.4286	6.21857
+O	14.2857	11.4286	9.07571
+O	14.2857	11.4286	11.9329
+O	14.2857	11.4286	14.79
+O	14.2857	11.4286	17.6471
+O	14.2857	14.2857	0.504284
+O	14.2857	14.2857	3.36143
+O	14.2857	14.2857	6.21857
+O	14.2857	14.2857	9.07571
+O	14.2857	14.2857	11.9329
+O	14.2857	14.2857	14.79
+O	14.2857	14.2857	17.6471
+O	14.2857	17.1429	0.504284
+O	14.2857	17.1429	3.36143
+O	14.2857	17.1429	6.21857
+O	14.2857	17.1429	9.07571
+O	14.2857	17.1429	11.9329
+O	14.2857	17.1429	14.79
+O	14.2857	17.1429	17.6471
+O	17.1429	0	0.504284
+O	17.1429	0	3.36143
+O	17.1429	0	6.21857
+O	17.1429	0	9.07571
+O	17.1429	0	11.9329
+O	17.1429	0	14.79
+O	17.1429	0	17.6471
+O	17.1429	2.85714	0.504284
+O	17.1429	2.85714	3.36143
+O	17.1429	2.85714	6.21857
+O	17.1429	2.85714	9.07571
+O	17.1429	2.85714	11.9329
+O	17.1429	2.85714	14.79
+O	17.1429	2.85714	17.6471
+O	17.1429	5.71429	0.504284
+O	17.1429	5.71429	3.36143
+O	17.1429	5.71429	6.21857
+O	17.1429	5.71429	9.07571
+O	17.1429	5.71429	11.9329
+O	17.1429	5.71429	14.79
+O	17.1429	5.71429	17.6471
+O	17.1429	8.57143	0.504284
+O	17.1429	8.57143	3.36143
+O	17.1429	8.57143	6.21857
+O	17.1429	8.57143	9.07571
+O	17.1429	8.57143	11.9329
+O	17.1429	8.57143	14.79
+O	17.1429	8.57143	17.6471
+O	17.1429	11.4286	0.504284
+O	17.1429	11.4286	3.36143
+O	17.1429	11.4286	6.21857
+O	17.1429	11.4286	9.07571
+O	17.1429	11.4286	11.9329
+O	17.1429	11.4286	14.79
+O	17.1429	11.4286	17.6471
+O	17.1429	14.2857	0.504284
+O	17.1429	14.2857	3.36143
+O	17.1429	14.2857	6.21857
+O	17.1429	14.2857	9.07571
+O	17.1429	14.2857	11.9329
+O	17.1429	14.2857	14.79
+O	17.1429	14.2857	17.6471
+O	17.1429	17.1429	0.504284
+O	17.1429	17.1429	3.36143
+O	17.1429	17.1429	6.21857
+O	17.1429	17.1429	9.07571
+O	17.1429	17.1429	11.9329
+O	17.1429	17.1429	14.79
+O	17.1429	17.1429	17.6471
Index: tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at
===================================================================
--- tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,31 @@
+### Removing atoms inside sphere
+
+AT_SETUP([Atoms - Removing sphere of atoms with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz test-withoutsphere.xyz], 0)
+AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-withoutsphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz test-sphere.xyz], 0)
+AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-sphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz test-withoutsphere.xyz], 0)
+AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-withoutsphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
+AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz test-sphere.xyz], 0)
+AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([sort -n test-sphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/Translation/post/test-shifted.xyz
===================================================================
--- tests/regression/Atoms/Translation/post/test-shifted.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Translation/post/test-shifted.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Mon Aug  9 17:31:25 2010
+H	1	0	0
Index: tests/regression/Atoms/Translation/post/test.xyz
===================================================================
--- tests/regression/Atoms/Translation/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Translation/post/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Mon Aug  9 17:31:25 2010
+H	0	0	0
Index: tests/regression/Atoms/Translation/pre/test.xyz
===================================================================
--- tests/regression/Atoms/Translation/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Translation/pre/test.xyz	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,3 @@
+1
+	Created by molecuilder on Mon Aug  9 17:31:25 2010
+H	0	0	0
Index: tests/regression/Atoms/Translation/testsuite-atoms-translation.at
===================================================================
--- tests/regression/Atoms/Translation/testsuite-atoms-translation.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/Translation/testsuite-atoms-translation.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,14 @@
+### translation
+
+AT_SETUP([Atoms - Translation with Undo/Redo])
+AT_KEYWORDS([atoms])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz .], 0)
+AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Atoms/testsuite-atoms.at
===================================================================
--- tests/regression/Atoms/testsuite-atoms.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
+++ tests/regression/Atoms/testsuite-atoms.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -0,0 +1,19 @@
+AT_BANNER([MoleCuilder - Atoms])
+
+# add atom
+m4_include([Atoms/Add/testsuite-atoms-add.at])
+
+# change the element
+m4_include([Atoms/ChangeElement/testsuite-atoms-change-element.at])
+
+# remove atom
+m4_include([Atoms/Remove/testsuite-atoms-remove.at])
+
+# Removing atoms inside sphere
+m4_include([Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at])
+
+# Removing atoms inside cuboid
+m4_include([Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at])
+
+# Undo and redo a translation
+m4_include([Atoms/Translation/testsuite-atoms-translation.at])
Index: tests/regression/Makefile.am
===================================================================
--- tests/regression/Makefile.am	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ tests/regression/Makefile.am	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -6,4 +6,5 @@
 	molecuider.in \
 	Analysis \
+	Atoms \
 	Domain \
 	Filling \
@@ -20,4 +21,11 @@
 
 TESTSCRIPTS = \
+	$(srcdir)/Atoms/testsuite-atoms.at \
+	$(srcdir)/Atoms/Add/testsuite-atoms-add.at \
+	$(srcdir)/Atoms/ChangeElement/testsuite-atoms-change-element.at \
+	$(srcdir)/Atoms/Remove/testsuite-atoms-remove.at \
+	$(srcdir)/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at \
+	$(srcdir)/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at \
+	$(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \
 	$(srcdir)/Analysis/testsuite-analysis.at \
 	$(srcdir)/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at \
Index: sts/regression/Simple_configuration/3/post/empty.conf
===================================================================
--- tests/regression/Simple_configuration/3/post/empty.conf	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,70 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	0	# check every ..th steps
-MaxMinGapStopStep	0	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	0	# check every ..th steps
-InitMaxMinGapStopStep	0	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	0	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
Index: sts/regression/Simple_configuration/3/post/test.conf
===================================================================
--- tests/regression/Simple_configuration/3/post/test.conf	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,72 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	0	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	1	# check every ..th steps
-MaxMinGapStopStep	0	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	1	# check every ..th steps
-InitMaxMinGapStopStep	0	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	1	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: sts/regression/Simple_configuration/3/post/test.in
===================================================================
--- tests/regression/Simple_configuration/3/post/test.in	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,24 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<MBPT2>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-		reference<CLHF>: (
-			basis = $:basis
-			molecule = $:molecule
-		)
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-		H [ 0	0	0 ]
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: sts/regression/Simple_configuration/3/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/3/post/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Tue Oct  6 18:34:23 2009
-H	10	10	10
Index: sts/regression/Simple_configuration/4/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/4/post/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on
-C	10	10	10
Index: sts/regression/Simple_configuration/4/pre/test.xyz
===================================================================
--- tests/regression/Simple_configuration/4/pre/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on
-H	10	10	10
Index: sts/regression/Simple_configuration/5/post/test.conf
===================================================================
--- tests/regression/Simple_configuration/5/post/test.conf	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,70 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	0	# check every ..th steps
-MaxMinGapStopStep	1	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	0	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		0	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	0	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	0	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
Index: sts/regression/Simple_configuration/5/post/test.in
===================================================================
--- tests/regression/Simple_configuration/5/post/test.in	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,23 +1,0 @@
-% Created by MoleCuilder
-mpqc: (
-	savestate = no
-	do_gradient = yes
-	mole<MBPT2>: (
-		maxiter = 200
-		basis = $:basis
-		molecule = $:molecule
-		reference<CLHF>: (
-			basis = $:basis
-			molecule = $:molecule
-		)
-	)
-)
-molecule<Molecule>: (
-	unit = angstrom
-	{ atoms geometry } = {
-	}
-)
-basis<GaussianBasisSet>: (
-	name = "3-21G"
-	molecule = $:molecule
-)
Index: sts/regression/Simple_configuration/5/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/5/post/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder on Tue Oct  6 19:18:13 2009
Index: sts/regression/Simple_configuration/5/pre/test.conf
===================================================================
--- tests/regression/Simple_configuration/5/pre/test.conf	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,72 +1,0 @@
-# ParallelCarParinello - main configuration file - created with molecuilder
-
-mainname	pcp	# programm name (for runtime files)
-defaultpath	not specified	# where to put files during runtime
-pseudopotpath	not specified	# where to find pseudopotentials
-
-ProcPEGamma	8	# for parallel computing: share constants
-ProcPEPsi	1	# for parallel computing: share wave functions
-DoOutVis	0	# Output data for OpenDX
-DoOutMes	1	# Output data for measurements
-DoOutOrbitals	0	# Output all Orbitals
-DoOutCurr	0	# Ouput current density for OpenDx
-DoOutNICS	0	# Output Nucleus independent current shieldings
-DoPerturbation	0	# Do perturbation calculate and determine susceptibility and shielding
-DoFullCurrent	0	# Do full perturbation
-DoConstrainedMD	0	# Do perform a constrained (>0, relating to current MD step) instead of unconstrained (0) MD
-Thermostat	Berendsen	2.5	# Which Thermostat and its parameters to use in MD case.
-CommonWannier	0	# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center
-SawtoothStart	0.01	# Absolute value for smooth transition at cell border 
-VectorPlane	0	# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot
-VectorCut	0	# Cut plane axis value
-AddGramSch	1	# Additional GramSchmidtOrtogonalization to be safe
-Seed		1	# initial value for random seed for Psi coefficients
-
-MaxOuterStep	0	# number of MolecularDynamics/Structure optimization steps
-Deltat	0.01	# time per MD step
-OutVisStep	10	# Output visual data every ...th step
-OutSrcStep	5	# Output "restart" data every ..th step
-TargetTemp	0.000950045	# Target temperature
-MaxPsiStep	3	# number of Minimisation steps per state (0 - default)
-EpsWannier	1e-07	# tolerance value for spread minimisation of orbitals
-
-# Values specifying when to stop
-MaxMinStep	100	# Maximum number of steps
-RelEpsTotalE	1e-07	# relative change in total energy
-RelEpsKineticE	1e-05	# relative change in kinetic energy
-MaxMinStopStep	1	# check every ..th steps
-MaxMinGapStopStep	1	# check every ..th steps
-
-# Values specifying when to stop for INIT, otherwise same as above
-MaxInitMinStep	100	# Maximum number of steps
-InitRelEpsTotalE	1e-05	# relative change in total energy
-InitRelEpsKineticE	0.0001	# relative change in kinetic energy
-InitMaxMinStopStep	1	# check every ..th steps
-InitMaxMinGapStopStep	1	# check every ..th steps
-
-BoxLength			# (Length of a unit cell)
-20	
-0	20	
-0	0	20	
-
-ECut		128	# energy cutoff for discretization in Hartrees
-MaxLevel	5	# number of different levels in the code, >=2
-Level0Factor	2	# factor by which node number increases from S to 0 level
-RiemannTensor	0	# (Use metric)
-PsiType		1	# 0 - doubly occupied, 1 - SpinUp,SpinDown
-MaxPsiDouble	0	# here: specifying both maximum number of SpinUp- and -Down-states
-PsiMaxNoUp	0	# here: specifying maximum number of SpinUp-states
-PsiMaxNoDown	1	# here: specifying maximum number of SpinDown-states
-AddPsis		0	# Additional unoccupied Psis for bandgap determination
-
-RCut		20	# R-cut for the ewald summation
-StructOpt	0	# Do structure optimization beforehand
-IsAngstroem	1	# 0 - Bohr, 1 - Angstroem
-RelativeCoord	0	# whether ion coordinates are relative (1) or absolute (0)
-MaxTypes	1	# maximum number of different ion types
-
-# Ion type data (PP = PseudoPotential, Z = atomic number)
-#Ion_TypeNr.	Amount	Z	RGauss	L_Max(PP)L_Loc(PP)IonMass	# chemical name, symbol
-Ion_Type1	1	1	1.0	3	3	1.00800000000	Hydrogen	H
-#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-Ion_Type1_1	10.000000000	10.000000000	10.000000000	0 # molecule nr 0
Index: sts/regression/Simple_configuration/8/post/test-cuboid.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test-cuboid.xyz-sorted	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,4 +1,0 @@
-C	9.78209	3.27519	3.53589
-H	10.672	3.90454	3.53589
-H	9.78209	2.64589	2.64589
-H	9.78209	2.64589	4.42589
Index: sts/regression/Simple_configuration/8/post/test-sphere.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test-sphere.xyz-sorted	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,144 +1,0 @@
-C	7.28359	3.27519	3.53589
-C	8.53279	4.15859	3.53589
-C	9.78209	3.27519	3.53589
-H	0.758602	2.85714	2.85714
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	5.71429
-H	0.758602	5.71429	2.85714
-H	0.758602	5.71429	3.86571
-H	10.672	3.90454	3.53589
-H	12.1872	0	0
-H	12.1872	0	1.00857
-H	12.1872	0	2.85714
-H	12.1872	0	3.86571
-H	12.1872	0	5.71429
-H	12.1872	0	6.72285
-H	12.1872	2.85714	0
-H	12.1872	2.85714	1.00857
-H	12.1872	2.85714	5.71429
-H	12.1872	2.85714	6.72285
-H	12.1872	5.71429	0
-H	12.1872	5.71429	1.00857
-H	12.1872	5.71429	2.85714
-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	5.71429
-H	12.1872	5.71429	6.72285
-H	3.61574	0	0
-H	3.61574	0	1.00857
-H	3.61574	0	2.85714
-H	3.61574	0	3.86571
-H	3.61574	0	5.71429
-H	3.61574	0	6.72285
-H	3.61574	2.85714	0
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	2.85714
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	5.71429
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	8.57143
-H	3.61574	5.71429	0
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	2.85714
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	5.71429
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	8.57143
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	2.85714
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	5.71429
-H	6.39363	3.90454	3.53589
-H	6.47289	0	0
-H	6.47289	0	1.00857
-H	6.47289	0	2.85714
-H	6.47289	0	3.86571
-H	6.47289	0	5.71429
-H	6.47289	0	6.72285
-H	6.47289	0	8.57143
-H	6.47289	0	9.58
-H	6.47289	2.85714	0
-H	6.47289	2.85714	6.72285
-H	6.47289	2.85714	8.57143
-H	6.47289	2.85714	9.58
-H	6.47289	5.71429	0
-H	6.47289	5.71429	1.00857
-H	6.47289	5.71429	5.71429
-H	6.47289	5.71429	6.72285
-H	6.47289	5.71429	8.57143
-H	6.47289	5.71429	9.58
-H	6.47289	8.57143	0
-H	6.47289	8.57143	1.00857
-H	6.47289	8.57143	2.85714
-H	6.47289	8.57143	3.86571
-H	6.47289	8.57143	5.71429
-H	6.47289	8.57143	6.72285
-H	7.28359	2.64589	2.64589
-H	7.28359	2.64589	4.42589
-H	8.53279	4.78789	2.64589
-H	8.53279	4.78789	4.42589
-H	9.33003	0	0
-H	9.33003	0	1.00857
-H	9.33003	0	2.85714
-H	9.33003	0	3.86571
-H	9.33003	0	5.71429
-H	9.33003	0	6.72285
-H	9.33003	0	8.57143
-H	9.33003	2.85714	0
-H	9.33003	2.85714	6.72285
-H	9.33003	2.85714	8.57143
-H	9.33003	2.85714	9.58
-H	9.33003	5.71429	0
-H	9.33003	5.71429	6.72285
-H	9.33003	5.71429	8.57143
-H	9.33003	5.71429	9.58
-H	9.33003	8.57143	0
-H	9.33003	8.57143	1.00857
-H	9.33003	8.57143	2.85714
-H	9.33003	8.57143	3.86571
-H	9.33003	8.57143	5.71429
-H	9.33003	8.57143	6.72285
-H	9.78209	2.64589	2.64589
-H	9.78209	2.64589	4.42589
-O	11.4286	0	0.504284
-O	11.4286	0	3.36143
-O	11.4286	0	6.21857
-O	11.4286	2.85714	0.504284
-O	11.4286	2.85714	6.21857
-O	11.4286	2.85714	9.07571
-O	11.4286	5.71429	0.504284
-O	11.4286	5.71429	6.21857
-O	11.4286	8.57143	3.36143
-O	2.85714	0	0.504284
-O	2.85714	0	3.36143
-O	2.85714	0	6.21857
-O	2.85714	2.85714	0.504284
-O	2.85714	2.85714	3.36143
-O	2.85714	2.85714	6.21857
-O	2.85714	5.71429	0.504284
-O	2.85714	5.71429	3.36143
-O	2.85714	5.71429	6.21857
-O	2.85714	8.57143	3.36143
-O	5.71429	0	0.504284
-O	5.71429	0	3.36143
-O	5.71429	0	6.21857
-O	5.71429	0	9.07571
-O	5.71429	2.85714	0.504284
-O	5.71429	2.85714	6.21857
-O	5.71429	2.85714	9.07571
-O	5.71429	5.71429	0.504284
-O	5.71429	5.71429	6.21857
-O	5.71429	5.71429	9.07571
-O	5.71429	8.57143	0.504284
-O	5.71429	8.57143	3.36143
-O	5.71429	8.57143	6.21857
-O	8.57143	0	0.504284
-O	8.57143	0	3.36143
-O	8.57143	0	6.21857
-O	8.57143	0	9.07571
-O	8.57143	2.85714	0.504284
-O	8.57143	2.85714	9.07571
-O	8.57143	5.71429	0.504284
-O	8.57143	5.71429	9.07571
-O	8.57143	8.57143	0.504284
-O	8.57143	8.57143	3.36143
-O	8.57143	8.57143	6.21857
Index: sts/regression/Simple_configuration/8/post/test-withoutcuboid.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test-withoutcuboid.xyz-sorted	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,1012 +1,0 @@
-C	7.28359	3.27519	3.53589
-C	8.53279	4.15859	3.53589
-H	0.758602	0	0
-H	0.758602	0	1.00857
-H	0.758602	0	11.4286
-H	0.758602	0	12.4371
-H	0.758602	0	14.2857
-H	0.758602	0	15.2943
-H	0.758602	0	17.1429
-H	0.758602	0	18.1514
-H	0.758602	0	2.85714
-H	0.758602	0	3.86571
-H	0.758602	0	5.71429
-H	0.758602	0	6.72285
-H	0.758602	0	8.57143
-H	0.758602	0	9.58
-H	0.758602	11.4286	0
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	11.4286
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	14.2857
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	17.1429
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	2.85714
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	5.71429
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	8.57143
-H	0.758602	11.4286	9.58
-H	0.758602	14.2857	0
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	11.4286
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	14.2857
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	17.1429
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	2.85714
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	5.71429
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	8.57143
-H	0.758602	14.2857	9.58
-H	0.758602	17.1429	0
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	11.4286
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	14.2857
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	17.1429
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	2.85714
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	5.71429
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	8.57143
-H	0.758602	17.1429	9.58
-H	0.758602	2.85714	0
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	11.4286
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	14.2857
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	17.1429
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	2.85714
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	5.71429
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	8.57143
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-O	5.71429	8.57143	17.6471
-O	5.71429	8.57143	3.36143
-O	5.71429	8.57143	6.21857
-O	5.71429	8.57143	9.07571
-O	8.57143	0	0.504284
-O	8.57143	0	11.9329
-O	8.57143	0	14.79
-O	8.57143	0	17.6471
-O	8.57143	0	3.36143
-O	8.57143	0	6.21857
-O	8.57143	0	9.07571
-O	8.57143	11.4286	0.504284
-O	8.57143	11.4286	11.9329
-O	8.57143	11.4286	14.79
-O	8.57143	11.4286	17.6471
-O	8.57143	11.4286	3.36143
-O	8.57143	11.4286	6.21857
-O	8.57143	11.4286	9.07571
-O	8.57143	14.2857	0.504284
-O	8.57143	14.2857	11.9329
-O	8.57143	14.2857	14.79
-O	8.57143	14.2857	17.6471
-O	8.57143	14.2857	3.36143
-O	8.57143	14.2857	6.21857
-O	8.57143	14.2857	9.07571
-O	8.57143	17.1429	0.504284
-O	8.57143	17.1429	11.9329
-O	8.57143	17.1429	14.79
-O	8.57143	17.1429	17.6471
-O	8.57143	17.1429	3.36143
-O	8.57143	17.1429	6.21857
-O	8.57143	17.1429	9.07571
-O	8.57143	2.85714	0.504284
-O	8.57143	2.85714	11.9329
-O	8.57143	2.85714	14.79
-O	8.57143	2.85714	17.6471
-O	8.57143	2.85714	9.07571
-O	8.57143	5.71429	0.504284
-O	8.57143	5.71429	11.9329
-O	8.57143	5.71429	14.79
-O	8.57143	5.71429	17.6471
-O	8.57143	5.71429	9.07571
-O	8.57143	8.57143	0.504284
-O	8.57143	8.57143	11.9329
-O	8.57143	8.57143	14.79
-O	8.57143	8.57143	17.6471
-O	8.57143	8.57143	3.36143
-O	8.57143	8.57143	6.21857
-O	8.57143	8.57143	9.07571
Index: sts/regression/Simple_configuration/8/post/test-withoutsphere.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test-withoutsphere.xyz-sorted	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,872 +1,0 @@
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-H	0.758602	14.2857	2.85714
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-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	8.57143
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-H	0.758602	2.85714	1.00857
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-H	0.758602	2.85714	6.72285
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-H	0.758602	2.85714	9.58
-H	0.758602	5.71429	0
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-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	17.1429
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	5.71429
-H	0.758602	5.71429	6.72285
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-H	0.758602	8.57143	2.85714
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-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	8.57143
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-H	12.1872	0	11.4286
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-H	15.0443	17.1429	5.71429
-H	15.0443	17.1429	6.72285
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-H	15.0443	2.85714	8.57143
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-H	15.0443	5.71429	1.00857
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-H	15.0443	5.71429	12.4371
-H	15.0443	5.71429	14.2857
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-H	15.0443	5.71429	17.1429
-H	15.0443	5.71429	18.1514
-H	15.0443	5.71429	2.85714
-H	15.0443	5.71429	3.86571
-H	15.0443	5.71429	5.71429
-H	15.0443	5.71429	6.72285
-H	15.0443	5.71429	8.57143
-H	15.0443	5.71429	9.58
-H	15.0443	8.57143	0
-H	15.0443	8.57143	1.00857
-H	15.0443	8.57143	11.4286
-H	15.0443	8.57143	12.4371
-H	15.0443	8.57143	14.2857
-H	15.0443	8.57143	15.2943
-H	15.0443	8.57143	17.1429
-H	15.0443	8.57143	18.1514
-H	15.0443	8.57143	2.85714
-H	15.0443	8.57143	3.86571
-H	15.0443	8.57143	5.71429
-H	15.0443	8.57143	6.72285
-H	15.0443	8.57143	8.57143
-H	15.0443	8.57143	9.58
-H	17.9015	0	0
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-H	17.9015	0	2.85714
-H	17.9015	0	3.86571
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-H	17.9015	11.4286	11.4286
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	14.2857
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	17.1429
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	2.85714
-H	17.9015	11.4286	3.86571
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-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	8.57143
-H	17.9015	11.4286	9.58
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-H	17.9015	14.2857	1.00857
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-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	14.2857
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-H	17.9015	14.2857	17.1429
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	2.85714
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	5.71429
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-H	17.9015	14.2857	8.57143
-H	17.9015	14.2857	9.58
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-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	11.4286
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	14.2857
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	17.1429
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	2.85714
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-H	17.9015	17.1429	5.71429
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	8.57143
-H	17.9015	17.1429	9.58
-H	17.9015	2.85714	0
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-H	17.9015	2.85714	11.4286
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	14.2857
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	17.1429
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	2.85714
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	5.71429
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	8.57143
-H	17.9015	2.85714	9.58
-H	17.9015	5.71429	0
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	11.4286
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	14.2857
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	17.1429
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	2.85714
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	5.71429
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	8.57143
-H	17.9015	5.71429	9.58
-H	17.9015	8.57143	0
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	11.4286
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	14.2857
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	17.1429
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	2.85714
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	5.71429
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	8.57143
-H	17.9015	8.57143	9.58
-H	3.61574	0	11.4286
-H	3.61574	0	12.4371
-H	3.61574	0	14.2857
-H	3.61574	0	15.2943
-H	3.61574	0	17.1429
-H	3.61574	0	18.1514
-H	3.61574	0	8.57143
-H	3.61574	0	9.58
-H	3.61574	11.4286	0
-H	3.61574	11.4286	1.00857
-H	3.61574	11.4286	11.4286
-H	3.61574	11.4286	12.4371
-H	3.61574	11.4286	14.2857
-H	3.61574	11.4286	15.2943
-H	3.61574	11.4286	17.1429
-H	3.61574	11.4286	18.1514
-H	3.61574	11.4286	2.85714
-H	3.61574	11.4286	3.86571
-H	3.61574	11.4286	5.71429
-H	3.61574	11.4286	6.72285
-H	3.61574	11.4286	8.57143
-H	3.61574	11.4286	9.58
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-O	5.71429	8.57143	9.07571
-O	8.57143	0	11.9329
-O	8.57143	0	14.79
-O	8.57143	0	17.6471
-O	8.57143	11.4286	0.504284
-O	8.57143	11.4286	11.9329
-O	8.57143	11.4286	14.79
-O	8.57143	11.4286	17.6471
-O	8.57143	11.4286	3.36143
-O	8.57143	11.4286	6.21857
-O	8.57143	11.4286	9.07571
-O	8.57143	14.2857	0.504284
-O	8.57143	14.2857	11.9329
-O	8.57143	14.2857	14.79
-O	8.57143	14.2857	17.6471
-O	8.57143	14.2857	3.36143
-O	8.57143	14.2857	6.21857
-O	8.57143	14.2857	9.07571
-O	8.57143	17.1429	0.504284
-O	8.57143	17.1429	11.9329
-O	8.57143	17.1429	14.79
-O	8.57143	17.1429	17.6471
-O	8.57143	17.1429	3.36143
-O	8.57143	17.1429	6.21857
-O	8.57143	17.1429	9.07571
-O	8.57143	2.85714	11.9329
-O	8.57143	2.85714	14.79
-O	8.57143	2.85714	17.6471
-O	8.57143	5.71429	11.9329
-O	8.57143	5.71429	14.79
-O	8.57143	5.71429	17.6471
-O	8.57143	8.57143	11.9329
-O	8.57143	8.57143	14.79
-O	8.57143	8.57143	17.6471
-O	8.57143	8.57143	9.07571
Index: sts/regression/Simple_configuration/8/post/test.xyz-sorted
===================================================================
--- tests/regression/Simple_configuration/8/post/test.xyz-sorted	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,1016 +1,0 @@
-C	7.28359	3.27519	3.53589
-C	8.53279	4.15859	3.53589
-C	9.78209	3.27519	3.53589
-H	0.758602	0	0
-H	0.758602	0	1.00857
-H	0.758602	0	11.4286
-H	0.758602	0	12.4371
-H	0.758602	0	14.2857
-H	0.758602	0	15.2943
-H	0.758602	0	17.1429
-H	0.758602	0	18.1514
-H	0.758602	0	2.85714
-H	0.758602	0	3.86571
-H	0.758602	0	5.71429
-H	0.758602	0	6.72285
-H	0.758602	0	8.57143
-H	0.758602	0	9.58
-H	0.758602	11.4286	0
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	11.4286
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	14.2857
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	17.1429
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	2.85714
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	5.71429
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	8.57143
-H	0.758602	11.4286	9.58
-H	0.758602	14.2857	0
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	11.4286
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	14.2857
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	17.1429
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	2.85714
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	5.71429
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	8.57143
-H	0.758602	14.2857	9.58
-H	0.758602	17.1429	0
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	11.4286
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	14.2857
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	17.1429
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	2.85714
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	5.71429
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	8.57143
-H	0.758602	17.1429	9.58
-H	0.758602	2.85714	0
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	11.4286
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	14.2857
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	17.1429
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	2.85714
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	5.71429
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	8.57143
-H	0.758602	2.85714	9.58
-H	0.758602	5.71429	0
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	11.4286
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	14.2857
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	17.1429
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	2.85714
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	5.71429
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	8.57143
-H	0.758602	5.71429	9.58
-H	0.758602	8.57143	0
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	11.4286
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	14.2857
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	17.1429
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	2.85714
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	5.71429
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	8.57143
-H	0.758602	8.57143	9.58
-H	10.672	3.90454	3.53589
-H	12.1872	0	0
-H	12.1872	0	1.00857
-H	12.1872	0	11.4286
-H	12.1872	0	12.4371
-H	12.1872	0	14.2857
-H	12.1872	0	15.2943
-H	12.1872	0	17.1429
-H	12.1872	0	18.1514
-H	12.1872	0	2.85714
-H	12.1872	0	3.86571
-H	12.1872	0	5.71429
-H	12.1872	0	6.72285
-H	12.1872	0	8.57143
-H	12.1872	0	9.58
-H	12.1872	11.4286	0
-H	12.1872	11.4286	1.00857
-H	12.1872	11.4286	11.4286
-H	12.1872	11.4286	12.4371
-H	12.1872	11.4286	14.2857
-H	12.1872	11.4286	15.2943
-H	12.1872	11.4286	17.1429
-H	12.1872	11.4286	18.1514
-H	12.1872	11.4286	2.85714
-H	12.1872	11.4286	3.86571
-H	12.1872	11.4286	5.71429
-H	12.1872	11.4286	6.72285
-H	12.1872	11.4286	8.57143
-H	12.1872	11.4286	9.58
-H	12.1872	14.2857	0
-H	12.1872	14.2857	1.00857
-H	12.1872	14.2857	11.4286
-H	12.1872	14.2857	12.4371
-H	12.1872	14.2857	14.2857
-H	12.1872	14.2857	15.2943
-H	12.1872	14.2857	17.1429
-H	12.1872	14.2857	18.1514
-H	12.1872	14.2857	2.85714
-H	12.1872	14.2857	3.86571
-H	12.1872	14.2857	5.71429
-H	12.1872	14.2857	6.72285
-H	12.1872	14.2857	8.57143
-H	12.1872	14.2857	9.58
-H	12.1872	17.1429	0
-H	12.1872	17.1429	1.00857
-H	12.1872	17.1429	11.4286
-H	12.1872	17.1429	12.4371
-H	12.1872	17.1429	14.2857
-H	12.1872	17.1429	15.2943
-H	12.1872	17.1429	17.1429
-H	12.1872	17.1429	18.1514
-H	12.1872	17.1429	2.85714
-H	12.1872	17.1429	3.86571
-H	12.1872	17.1429	5.71429
-H	12.1872	17.1429	6.72285
-H	12.1872	17.1429	8.57143
-H	12.1872	17.1429	9.58
-H	12.1872	2.85714	0
-H	12.1872	2.85714	1.00857
-H	12.1872	2.85714	11.4286
-H	12.1872	2.85714	12.4371
-H	12.1872	2.85714	14.2857
-H	12.1872	2.85714	15.2943
-H	12.1872	2.85714	17.1429
-H	12.1872	2.85714	18.1514
-H	12.1872	2.85714	5.71429
-H	12.1872	2.85714	6.72285
-H	12.1872	2.85714	8.57143
-H	12.1872	2.85714	9.58
-H	12.1872	5.71429	0
-H	12.1872	5.71429	1.00857
-H	12.1872	5.71429	11.4286
-H	12.1872	5.71429	12.4371
-H	12.1872	5.71429	14.2857
-H	12.1872	5.71429	15.2943
-H	12.1872	5.71429	17.1429
-H	12.1872	5.71429	18.1514
-H	12.1872	5.71429	2.85714
-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	5.71429
-H	12.1872	5.71429	6.72285
-H	12.1872	5.71429	8.57143
-H	12.1872	5.71429	9.58
-H	12.1872	8.57143	0
-H	12.1872	8.57143	1.00857
-H	12.1872	8.57143	11.4286
-H	12.1872	8.57143	12.4371
-H	12.1872	8.57143	14.2857
-H	12.1872	8.57143	15.2943
-H	12.1872	8.57143	17.1429
-H	12.1872	8.57143	18.1514
-H	12.1872	8.57143	2.85714
-H	12.1872	8.57143	3.86571
-H	12.1872	8.57143	5.71429
-H	12.1872	8.57143	6.72285
-H	12.1872	8.57143	8.57143
-H	12.1872	8.57143	9.58
-H	15.0443	0	0
-H	15.0443	0	1.00857
-H	15.0443	0	11.4286
-H	15.0443	0	12.4371
-H	15.0443	0	14.2857
-H	15.0443	0	15.2943
-H	15.0443	0	17.1429
-H	15.0443	0	18.1514
-H	15.0443	0	2.85714
-H	15.0443	0	3.86571
-H	15.0443	0	5.71429
-H	15.0443	0	6.72285
-H	15.0443	0	8.57143
-H	15.0443	0	9.58
-H	15.0443	11.4286	0
-H	15.0443	11.4286	1.00857
-H	15.0443	11.4286	11.4286
-H	15.0443	11.4286	12.4371
-H	15.0443	11.4286	14.2857
-H	15.0443	11.4286	15.2943
-H	15.0443	11.4286	17.1429
-H	15.0443	11.4286	18.1514
-H	15.0443	11.4286	2.85714
-H	15.0443	11.4286	3.86571
-H	15.0443	11.4286	5.71429
-H	15.0443	11.4286	6.72285
-H	15.0443	11.4286	8.57143
-H	15.0443	11.4286	9.58
-H	15.0443	14.2857	0
-H	15.0443	14.2857	1.00857
-H	15.0443	14.2857	11.4286
-H	15.0443	14.2857	12.4371
-H	15.0443	14.2857	14.2857
-H	15.0443	14.2857	15.2943
-H	15.0443	14.2857	17.1429
-H	15.0443	14.2857	18.1514
-H	15.0443	14.2857	2.85714
-H	15.0443	14.2857	3.86571
-H	15.0443	14.2857	5.71429
-H	15.0443	14.2857	6.72285
-H	15.0443	14.2857	8.57143
-H	15.0443	14.2857	9.58
-H	15.0443	17.1429	0
-H	15.0443	17.1429	1.00857
-H	15.0443	17.1429	11.4286
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	14.2857
-H	15.0443	17.1429	15.2943
-H	15.0443	17.1429	17.1429
-H	15.0443	17.1429	18.1514
-H	15.0443	17.1429	2.85714
-H	15.0443	17.1429	3.86571
-H	15.0443	17.1429	5.71429
-H	15.0443	17.1429	6.72285
-H	15.0443	17.1429	8.57143
-H	15.0443	17.1429	9.58
-H	15.0443	2.85714	0
-H	15.0443	2.85714	1.00857
-H	15.0443	2.85714	11.4286
-H	15.0443	2.85714	12.4371
-H	15.0443	2.85714	14.2857
-H	15.0443	2.85714	15.2943
-H	15.0443	2.85714	17.1429
-H	15.0443	2.85714	18.1514
-H	15.0443	2.85714	2.85714
-H	15.0443	2.85714	3.86571
-H	15.0443	2.85714	5.71429
-H	15.0443	2.85714	6.72285
-H	15.0443	2.85714	8.57143
-H	15.0443	2.85714	9.58
-H	15.0443	5.71429	0
-H	15.0443	5.71429	1.00857
-H	15.0443	5.71429	11.4286
-H	15.0443	5.71429	12.4371
-H	15.0443	5.71429	14.2857
-H	15.0443	5.71429	15.2943
-H	15.0443	5.71429	17.1429
-H	15.0443	5.71429	18.1514
-H	15.0443	5.71429	2.85714
-H	15.0443	5.71429	3.86571
-H	15.0443	5.71429	5.71429
-H	15.0443	5.71429	6.72285
-H	15.0443	5.71429	8.57143
-H	15.0443	5.71429	9.58
-H	15.0443	8.57143	0
-H	15.0443	8.57143	1.00857
-H	15.0443	8.57143	11.4286
-H	15.0443	8.57143	12.4371
-H	15.0443	8.57143	14.2857
-H	15.0443	8.57143	15.2943
-H	15.0443	8.57143	17.1429
-H	15.0443	8.57143	18.1514
-H	15.0443	8.57143	2.85714
-H	15.0443	8.57143	3.86571
-H	15.0443	8.57143	5.71429
-H	15.0443	8.57143	6.72285
-H	15.0443	8.57143	8.57143
-H	15.0443	8.57143	9.58
-H	17.9015	0	0
-H	17.9015	0	1.00857
-H	17.9015	0	11.4286
-H	17.9015	0	12.4371
-H	17.9015	0	14.2857
-H	17.9015	0	15.2943
-H	17.9015	0	17.1429
-H	17.9015	0	18.1514
-H	17.9015	0	2.85714
-H	17.9015	0	3.86571
-H	17.9015	0	5.71429
-H	17.9015	0	6.72285
-H	17.9015	0	8.57143
-H	17.9015	0	9.58
-H	17.9015	11.4286	0
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	11.4286
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	14.2857
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	17.1429
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	2.85714
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	5.71429
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	8.57143
-H	17.9015	11.4286	9.58
-H	17.9015	14.2857	0
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	11.4286
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	14.2857
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	17.1429
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	2.85714
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	5.71429
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	8.57143
-H	17.9015	14.2857	9.58
-H	17.9015	17.1429	0
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	11.4286
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	14.2857
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	17.1429
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	2.85714
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	5.71429
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	8.57143
-H	17.9015	17.1429	9.58
-H	17.9015	2.85714	0
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	11.4286
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	14.2857
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	17.1429
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	2.85714
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	5.71429
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	8.57143
-H	17.9015	2.85714	9.58
-H	17.9015	5.71429	0
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	11.4286
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	14.2857
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	17.1429
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	2.85714
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	5.71429
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	8.57143
-H	17.9015	5.71429	9.58
-H	17.9015	8.57143	0
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	11.4286
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	14.2857
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	17.1429
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	2.85714
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	5.71429
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	8.57143
-H	17.9015	8.57143	9.58
-H	3.61574	0	0
-H	3.61574	0	1.00857
-H	3.61574	0	11.4286
-H	3.61574	0	12.4371
-H	3.61574	0	14.2857
-H	3.61574	0	15.2943
-H	3.61574	0	17.1429
-H	3.61574	0	18.1514
-H	3.61574	0	2.85714
-H	3.61574	0	3.86571
-H	3.61574	0	5.71429
-H	3.61574	0	6.72285
-H	3.61574	0	8.57143
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-O	17.1429	2.85714	11.9329
-O	17.1429	2.85714	14.79
-O	17.1429	2.85714	17.6471
-O	17.1429	2.85714	3.36143
-O	17.1429	2.85714	6.21857
-O	17.1429	2.85714	9.07571
-O	17.1429	5.71429	0.504284
-O	17.1429	5.71429	11.9329
-O	17.1429	5.71429	14.79
-O	17.1429	5.71429	17.6471
-O	17.1429	5.71429	3.36143
-O	17.1429	5.71429	6.21857
-O	17.1429	5.71429	9.07571
-O	17.1429	8.57143	0.504284
-O	17.1429	8.57143	11.9329
-O	17.1429	8.57143	14.79
-O	17.1429	8.57143	17.6471
-O	17.1429	8.57143	3.36143
-O	17.1429	8.57143	6.21857
-O	17.1429	8.57143	9.07571
-O	2.85714	0	0.504284
-O	2.85714	0	11.9329
-O	2.85714	0	14.79
-O	2.85714	0	17.6471
-O	2.85714	0	3.36143
-O	2.85714	0	6.21857
-O	2.85714	0	9.07571
-O	2.85714	11.4286	0.504284
-O	2.85714	11.4286	11.9329
-O	2.85714	11.4286	14.79
-O	2.85714	11.4286	17.6471
-O	2.85714	11.4286	3.36143
-O	2.85714	11.4286	6.21857
-O	2.85714	11.4286	9.07571
-O	2.85714	14.2857	0.504284
-O	2.85714	14.2857	11.9329
-O	2.85714	14.2857	14.79
-O	2.85714	14.2857	17.6471
-O	2.85714	14.2857	3.36143
-O	2.85714	14.2857	6.21857
-O	2.85714	14.2857	9.07571
-O	2.85714	17.1429	0.504284
-O	2.85714	17.1429	11.9329
-O	2.85714	17.1429	14.79
-O	2.85714	17.1429	17.6471
-O	2.85714	17.1429	3.36143
-O	2.85714	17.1429	6.21857
-O	2.85714	17.1429	9.07571
-O	2.85714	2.85714	0.504284
-O	2.85714	2.85714	11.9329
-O	2.85714	2.85714	14.79
-O	2.85714	2.85714	17.6471
-O	2.85714	2.85714	3.36143
-O	2.85714	2.85714	6.21857
-O	2.85714	2.85714	9.07571
-O	2.85714	5.71429	0.504284
-O	2.85714	5.71429	11.9329
-O	2.85714	5.71429	14.79
-O	2.85714	5.71429	17.6471
-O	2.85714	5.71429	3.36143
-O	2.85714	5.71429	6.21857
-O	2.85714	5.71429	9.07571
-O	2.85714	8.57143	0.504284
-O	2.85714	8.57143	11.9329
-O	2.85714	8.57143	14.79
-O	2.85714	8.57143	17.6471
-O	2.85714	8.57143	3.36143
-O	2.85714	8.57143	6.21857
-O	2.85714	8.57143	9.07571
-O	5.71429	0	0.504284
-O	5.71429	0	11.9329
-O	5.71429	0	14.79
-O	5.71429	0	17.6471
-O	5.71429	0	3.36143
-O	5.71429	0	6.21857
-O	5.71429	0	9.07571
-O	5.71429	11.4286	0.504284
-O	5.71429	11.4286	11.9329
-O	5.71429	11.4286	14.79
-O	5.71429	11.4286	17.6471
-O	5.71429	11.4286	3.36143
-O	5.71429	11.4286	6.21857
-O	5.71429	11.4286	9.07571
-O	5.71429	14.2857	0.504284
-O	5.71429	14.2857	11.9329
-O	5.71429	14.2857	14.79
-O	5.71429	14.2857	17.6471
-O	5.71429	14.2857	3.36143
-O	5.71429	14.2857	6.21857
-O	5.71429	14.2857	9.07571
-O	5.71429	17.1429	0.504284
-O	5.71429	17.1429	11.9329
-O	5.71429	17.1429	14.79
-O	5.71429	17.1429	17.6471
-O	5.71429	17.1429	3.36143
-O	5.71429	17.1429	6.21857
-O	5.71429	17.1429	9.07571
-O	5.71429	2.85714	0.504284
-O	5.71429	2.85714	11.9329
-O	5.71429	2.85714	14.79
-O	5.71429	2.85714	17.6471
-O	5.71429	2.85714	6.21857
-O	5.71429	2.85714	9.07571
-O	5.71429	5.71429	0.504284
-O	5.71429	5.71429	11.9329
-O	5.71429	5.71429	14.79
-O	5.71429	5.71429	17.6471
-O	5.71429	5.71429	6.21857
-O	5.71429	5.71429	9.07571
-O	5.71429	8.57143	0.504284
-O	5.71429	8.57143	11.9329
-O	5.71429	8.57143	14.79
-O	5.71429	8.57143	17.6471
-O	5.71429	8.57143	3.36143
-O	5.71429	8.57143	6.21857
-O	5.71429	8.57143	9.07571
-O	8.57143	0	0.504284
-O	8.57143	0	11.9329
-O	8.57143	0	14.79
-O	8.57143	0	17.6471
-O	8.57143	0	3.36143
-O	8.57143	0	6.21857
-O	8.57143	0	9.07571
-O	8.57143	11.4286	0.504284
-O	8.57143	11.4286	11.9329
-O	8.57143	11.4286	14.79
-O	8.57143	11.4286	17.6471
-O	8.57143	11.4286	3.36143
-O	8.57143	11.4286	6.21857
-O	8.57143	11.4286	9.07571
-O	8.57143	14.2857	0.504284
-O	8.57143	14.2857	11.9329
-O	8.57143	14.2857	14.79
-O	8.57143	14.2857	17.6471
-O	8.57143	14.2857	3.36143
-O	8.57143	14.2857	6.21857
-O	8.57143	14.2857	9.07571
-O	8.57143	17.1429	0.504284
-O	8.57143	17.1429	11.9329
-O	8.57143	17.1429	14.79
-O	8.57143	17.1429	17.6471
-O	8.57143	17.1429	3.36143
-O	8.57143	17.1429	6.21857
-O	8.57143	17.1429	9.07571
-O	8.57143	2.85714	0.504284
-O	8.57143	2.85714	11.9329
-O	8.57143	2.85714	14.79
-O	8.57143	2.85714	17.6471
-O	8.57143	2.85714	9.07571
-O	8.57143	5.71429	0.504284
-O	8.57143	5.71429	11.9329
-O	8.57143	5.71429	14.79
-O	8.57143	5.71429	17.6471
-O	8.57143	5.71429	9.07571
-O	8.57143	8.57143	0.504284
-O	8.57143	8.57143	11.9329
-O	8.57143	8.57143	14.79
-O	8.57143	8.57143	17.6471
-O	8.57143	8.57143	3.36143
-O	8.57143	8.57143	6.21857
-O	8.57143	8.57143	9.07571
Index: sts/regression/Simple_configuration/8/pre/test.xyz
===================================================================
--- tests/regression/Simple_configuration/8/pre/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,1018 +1,0 @@
-1016
-	Created by molecuilder on Mon Aug  9 19:15:41 2010
-H	9.78209	2.64589	2.64589
-H	9.78209	2.64589	4.42589
-H	10.672	3.90454	3.53589
-H	8.53279	4.78789	2.64589
-H	8.53279	4.78789	4.42589
-H	6.39363	3.90454	3.53589
-H	7.28359	2.64589	2.64589
-H	7.28359	2.64589	4.42589
-H	0.758602	0	1.00857
-H	0.758602	0	0
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	5.71429
-H	0.758602	17.1429	9.58
-H	0.758602	17.1429	8.57143
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	11.4286
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	14.2857
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	17.1429
-H	3.61574	0	1.00857
-H	3.61574	0	0
-H	3.61574	0	3.86571
-H	3.61574	0	2.85714
-H	3.61574	0	6.72285
-H	3.61574	0	5.71429
-H	3.61574	0	9.58
-H	3.61574	0	8.57143
-H	3.61574	0	12.4371
-H	3.61574	0	11.4286
-H	3.61574	0	15.2943
-H	3.61574	0	14.2857
-H	3.61574	0	18.1514
-H	3.61574	0	17.1429
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	0
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	2.85714
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	5.71429
-H	3.61574	2.85714	9.58
-H	3.61574	2.85714	8.57143
-H	3.61574	2.85714	12.4371
-H	3.61574	2.85714	11.4286
-H	3.61574	2.85714	15.2943
-H	3.61574	2.85714	14.2857
-H	3.61574	2.85714	18.1514
-H	3.61574	2.85714	17.1429
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	0
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	2.85714
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	5.71429
-H	3.61574	5.71429	9.58
-H	3.61574	5.71429	8.57143
-H	3.61574	5.71429	12.4371
-H	3.61574	5.71429	11.4286
-H	3.61574	5.71429	15.2943
-H	3.61574	5.71429	14.2857
-H	3.61574	5.71429	18.1514
-H	3.61574	5.71429	17.1429
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	0
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	2.85714
-H	3.61574	8.57143	6.72285
-H	3.61574	8.57143	5.71429
-H	3.61574	8.57143	9.58
-H	3.61574	8.57143	8.57143
-H	3.61574	8.57143	12.4371
-H	3.61574	8.57143	11.4286
-H	3.61574	8.57143	15.2943
-H	3.61574	8.57143	14.2857
-H	3.61574	8.57143	18.1514
-H	3.61574	8.57143	17.1429
-H	3.61574	11.4286	1.00857
-H	3.61574	11.4286	0
-H	3.61574	11.4286	3.86571
-H	3.61574	11.4286	2.85714
-H	3.61574	11.4286	6.72285
-H	3.61574	11.4286	5.71429
-H	3.61574	11.4286	9.58
-H	3.61574	11.4286	8.57143
-H	3.61574	11.4286	12.4371
-H	3.61574	11.4286	11.4286
-H	3.61574	11.4286	15.2943
-H	3.61574	11.4286	14.2857
-H	3.61574	11.4286	18.1514
-H	3.61574	11.4286	17.1429
-H	3.61574	14.2857	1.00857
-H	3.61574	14.2857	0
-H	3.61574	14.2857	3.86571
-H	3.61574	14.2857	2.85714
-H	3.61574	14.2857	6.72285
-H	3.61574	14.2857	5.71429
-H	3.61574	14.2857	9.58
-H	3.61574	14.2857	8.57143
-H	3.61574	14.2857	12.4371
-H	3.61574	14.2857	11.4286
-H	3.61574	14.2857	15.2943
-H	3.61574	14.2857	14.2857
-H	3.61574	14.2857	18.1514
-H	3.61574	14.2857	17.1429
-H	3.61574	17.1429	1.00857
-H	3.61574	17.1429	0
-H	3.61574	17.1429	3.86571
-H	3.61574	17.1429	2.85714
-H	3.61574	17.1429	6.72285
-H	3.61574	17.1429	5.71429
-H	3.61574	17.1429	9.58
-H	3.61574	17.1429	8.57143
-H	3.61574	17.1429	12.4371
-H	3.61574	17.1429	11.4286
-H	3.61574	17.1429	15.2943
-H	3.61574	17.1429	14.2857
-H	3.61574	17.1429	18.1514
-H	3.61574	17.1429	17.1429
-H	6.47289	0	1.00857
-H	6.47289	0	0
-H	6.47289	0	3.86571
-H	6.47289	0	2.85714
-H	6.47289	0	6.72285
-H	6.47289	0	5.71429
-H	6.47289	0	9.58
-H	6.47289	0	8.57143
-H	6.47289	0	12.4371
-H	6.47289	0	11.4286
-H	6.47289	0	15.2943
-H	6.47289	0	14.2857
-H	6.47289	0	18.1514
-H	6.47289	0	17.1429
-H	6.47289	2.85714	0
-H	6.47289	2.85714	6.72285
-H	6.47289	2.85714	9.58
-H	6.47289	2.85714	8.57143
-H	6.47289	2.85714	12.4371
-H	6.47289	2.85714	11.4286
-H	6.47289	2.85714	15.2943
-H	6.47289	2.85714	14.2857
-H	6.47289	2.85714	18.1514
-H	6.47289	2.85714	17.1429
-H	6.47289	5.71429	1.00857
-H	6.47289	5.71429	0
-H	6.47289	5.71429	6.72285
-H	6.47289	5.71429	5.71429
-H	6.47289	5.71429	9.58
-H	6.47289	5.71429	8.57143
-H	6.47289	5.71429	12.4371
-H	6.47289	5.71429	11.4286
-H	6.47289	5.71429	15.2943
-H	6.47289	5.71429	14.2857
-H	6.47289	5.71429	18.1514
-H	6.47289	5.71429	17.1429
-H	6.47289	8.57143	1.00857
-H	6.47289	8.57143	0
-H	6.47289	8.57143	3.86571
-H	6.47289	8.57143	2.85714
-H	6.47289	8.57143	6.72285
-H	6.47289	8.57143	5.71429
-H	6.47289	8.57143	9.58
-H	6.47289	8.57143	8.57143
-H	6.47289	8.57143	12.4371
-H	6.47289	8.57143	11.4286
-H	6.47289	8.57143	15.2943
-H	6.47289	8.57143	14.2857
-H	6.47289	8.57143	18.1514
-H	6.47289	8.57143	17.1429
-H	6.47289	11.4286	1.00857
-H	6.47289	11.4286	0
-H	6.47289	11.4286	3.86571
-H	6.47289	11.4286	2.85714
-H	6.47289	11.4286	6.72285
-H	6.47289	11.4286	5.71429
-H	6.47289	11.4286	9.58
-H	6.47289	11.4286	8.57143
-H	6.47289	11.4286	12.4371
-H	6.47289	11.4286	11.4286
-H	6.47289	11.4286	15.2943
-H	6.47289	11.4286	14.2857
-H	6.47289	11.4286	18.1514
-H	6.47289	11.4286	17.1429
-H	6.47289	14.2857	1.00857
-H	6.47289	14.2857	0
-H	6.47289	14.2857	3.86571
-H	6.47289	14.2857	2.85714
-H	6.47289	14.2857	6.72285
-H	6.47289	14.2857	5.71429
-H	6.47289	14.2857	9.58
-H	6.47289	14.2857	8.57143
-H	6.47289	14.2857	12.4371
-H	6.47289	14.2857	11.4286
-H	6.47289	14.2857	15.2943
-H	6.47289	14.2857	14.2857
-H	6.47289	14.2857	18.1514
-H	6.47289	14.2857	17.1429
-H	6.47289	17.1429	1.00857
-H	6.47289	17.1429	0
-H	6.47289	17.1429	3.86571
-H	6.47289	17.1429	2.85714
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-H	6.47289	17.1429	5.71429
-H	6.47289	17.1429	9.58
-H	6.47289	17.1429	8.57143
-H	6.47289	17.1429	12.4371
-H	6.47289	17.1429	11.4286
-H	6.47289	17.1429	15.2943
-H	6.47289	17.1429	14.2857
-H	6.47289	17.1429	18.1514
-H	6.47289	17.1429	17.1429
-H	9.33003	0	1.00857
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-H	9.33003	2.85714	6.72285
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-H	9.33003	2.85714	12.4371
-H	9.33003	2.85714	11.4286
-H	9.33003	2.85714	15.2943
-H	9.33003	2.85714	14.2857
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-H	9.33003	5.71429	6.72285
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-H	9.33003	5.71429	12.4371
-H	9.33003	5.71429	11.4286
-H	9.33003	5.71429	15.2943
-H	9.33003	5.71429	14.2857
-H	9.33003	5.71429	18.1514
-H	9.33003	5.71429	17.1429
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-H	9.33003	8.57143	2.85714
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-H	9.33003	8.57143	5.71429
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-H	9.33003	8.57143	8.57143
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-H	9.33003	8.57143	11.4286
-H	9.33003	8.57143	15.2943
-H	9.33003	8.57143	14.2857
-H	9.33003	8.57143	18.1514
-H	9.33003	8.57143	17.1429
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-H	9.33003	11.4286	2.85714
-H	9.33003	11.4286	6.72285
-H	9.33003	11.4286	5.71429
-H	9.33003	11.4286	9.58
-H	9.33003	11.4286	8.57143
-H	9.33003	11.4286	12.4371
-H	9.33003	11.4286	11.4286
-H	9.33003	11.4286	15.2943
-H	9.33003	11.4286	14.2857
-H	9.33003	11.4286	18.1514
-H	9.33003	11.4286	17.1429
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-H	9.33003	14.2857	5.71429
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-H	9.33003	14.2857	11.4286
-H	9.33003	14.2857	15.2943
-H	9.33003	14.2857	14.2857
-H	9.33003	14.2857	18.1514
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-H	9.33003	17.1429	1.00857
-H	9.33003	17.1429	0
-H	9.33003	17.1429	3.86571
-H	9.33003	17.1429	2.85714
-H	9.33003	17.1429	6.72285
-H	9.33003	17.1429	5.71429
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-H	9.33003	17.1429	12.4371
-H	9.33003	17.1429	11.4286
-H	9.33003	17.1429	15.2943
-H	9.33003	17.1429	14.2857
-H	9.33003	17.1429	18.1514
-H	9.33003	17.1429	17.1429
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-H	12.1872	0	3.86571
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-H	12.1872	2.85714	5.71429
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-H	12.1872	2.85714	8.57143
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-H	12.1872	2.85714	11.4286
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-H	12.1872	2.85714	14.2857
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-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	2.85714
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-H	12.1872	5.71429	5.71429
-H	12.1872	5.71429	9.58
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-H	12.1872	5.71429	12.4371
-H	12.1872	5.71429	11.4286
-H	12.1872	5.71429	15.2943
-H	12.1872	5.71429	14.2857
-H	12.1872	5.71429	18.1514
-H	12.1872	5.71429	17.1429
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-H	12.1872	8.57143	2.85714
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-H	12.1872	8.57143	5.71429
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-H	12.1872	8.57143	15.2943
-H	12.1872	8.57143	14.2857
-H	12.1872	8.57143	18.1514
-H	12.1872	8.57143	17.1429
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-H	12.1872	11.4286	3.86571
-H	12.1872	11.4286	2.85714
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-H	12.1872	11.4286	5.71429
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-H	12.1872	11.4286	11.4286
-H	12.1872	11.4286	15.2943
-H	12.1872	11.4286	14.2857
-H	12.1872	11.4286	18.1514
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-H	12.1872	14.2857	3.86571
-H	12.1872	14.2857	2.85714
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-H	12.1872	14.2857	5.71429
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-H	12.1872	14.2857	14.2857
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-H	12.1872	17.1429	14.2857
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-H	15.0443	5.71429	14.2857
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-C	9.78209	3.27519	3.53589
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-O	0	17.1429	11.9329
-O	0	17.1429	14.79
-O	0	17.1429	17.6471
-O	2.85714	0	0.504284
-O	2.85714	0	3.36143
-O	2.85714	0	6.21857
-O	2.85714	0	9.07571
-O	2.85714	0	11.9329
-O	2.85714	0	14.79
-O	2.85714	0	17.6471
-O	2.85714	2.85714	0.504284
-O	2.85714	2.85714	3.36143
-O	2.85714	2.85714	6.21857
-O	2.85714	2.85714	9.07571
-O	2.85714	2.85714	11.9329
-O	2.85714	2.85714	14.79
-O	2.85714	2.85714	17.6471
-O	2.85714	5.71429	0.504284
-O	2.85714	5.71429	3.36143
-O	2.85714	5.71429	6.21857
-O	2.85714	5.71429	9.07571
-O	2.85714	5.71429	11.9329
-O	2.85714	5.71429	14.79
-O	2.85714	5.71429	17.6471
-O	2.85714	8.57143	0.504284
-O	2.85714	8.57143	3.36143
-O	2.85714	8.57143	6.21857
-O	2.85714	8.57143	9.07571
-O	2.85714	8.57143	11.9329
-O	2.85714	8.57143	14.79
-O	2.85714	8.57143	17.6471
-O	2.85714	11.4286	0.504284
-O	2.85714	11.4286	3.36143
-O	2.85714	11.4286	6.21857
-O	2.85714	11.4286	9.07571
-O	2.85714	11.4286	11.9329
-O	2.85714	11.4286	14.79
-O	2.85714	11.4286	17.6471
-O	2.85714	14.2857	0.504284
-O	2.85714	14.2857	3.36143
-O	2.85714	14.2857	6.21857
-O	2.85714	14.2857	9.07571
-O	2.85714	14.2857	11.9329
-O	2.85714	14.2857	14.79
-O	2.85714	14.2857	17.6471
-O	2.85714	17.1429	0.504284
-O	2.85714	17.1429	3.36143
-O	2.85714	17.1429	6.21857
-O	2.85714	17.1429	9.07571
-O	2.85714	17.1429	11.9329
-O	2.85714	17.1429	14.79
-O	2.85714	17.1429	17.6471
-O	5.71429	0	0.504284
-O	5.71429	0	3.36143
-O	5.71429	0	6.21857
-O	5.71429	0	9.07571
-O	5.71429	0	11.9329
-O	5.71429	0	14.79
-O	5.71429	0	17.6471
-O	5.71429	2.85714	0.504284
-O	5.71429	2.85714	6.21857
-O	5.71429	2.85714	9.07571
-O	5.71429	2.85714	11.9329
-O	5.71429	2.85714	14.79
-O	5.71429	2.85714	17.6471
-O	5.71429	5.71429	0.504284
-O	5.71429	5.71429	6.21857
-O	5.71429	5.71429	9.07571
-O	5.71429	5.71429	11.9329
-O	5.71429	5.71429	14.79
-O	5.71429	5.71429	17.6471
-O	5.71429	8.57143	0.504284
-O	5.71429	8.57143	3.36143
-O	5.71429	8.57143	6.21857
-O	5.71429	8.57143	9.07571
-O	5.71429	8.57143	11.9329
-O	5.71429	8.57143	14.79
-O	5.71429	8.57143	17.6471
-O	5.71429	11.4286	0.504284
-O	5.71429	11.4286	3.36143
-O	5.71429	11.4286	6.21857
-O	5.71429	11.4286	9.07571
-O	5.71429	11.4286	11.9329
-O	5.71429	11.4286	14.79
-O	5.71429	11.4286	17.6471
-O	5.71429	14.2857	0.504284
-O	5.71429	14.2857	3.36143
-O	5.71429	14.2857	6.21857
-O	5.71429	14.2857	9.07571
-O	5.71429	14.2857	11.9329
-O	5.71429	14.2857	14.79
-O	5.71429	14.2857	17.6471
-O	5.71429	17.1429	0.504284
-O	5.71429	17.1429	3.36143
-O	5.71429	17.1429	6.21857
-O	5.71429	17.1429	9.07571
-O	5.71429	17.1429	11.9329
-O	5.71429	17.1429	14.79
-O	5.71429	17.1429	17.6471
-O	8.57143	0	0.504284
-O	8.57143	0	3.36143
-O	8.57143	0	6.21857
-O	8.57143	0	9.07571
-O	8.57143	0	11.9329
-O	8.57143	0	14.79
-O	8.57143	0	17.6471
-O	8.57143	2.85714	0.504284
-O	8.57143	2.85714	9.07571
-O	8.57143	2.85714	11.9329
-O	8.57143	2.85714	14.79
-O	8.57143	2.85714	17.6471
-O	8.57143	5.71429	0.504284
-O	8.57143	5.71429	9.07571
-O	8.57143	5.71429	11.9329
-O	8.57143	5.71429	14.79
-O	8.57143	5.71429	17.6471
-O	8.57143	8.57143	0.504284
-O	8.57143	8.57143	3.36143
-O	8.57143	8.57143	6.21857
-O	8.57143	8.57143	9.07571
-O	8.57143	8.57143	11.9329
-O	8.57143	8.57143	14.79
-O	8.57143	8.57143	17.6471
-O	8.57143	11.4286	0.504284
-O	8.57143	11.4286	3.36143
-O	8.57143	11.4286	6.21857
-O	8.57143	11.4286	9.07571
-O	8.57143	11.4286	11.9329
-O	8.57143	11.4286	14.79
-O	8.57143	11.4286	17.6471
-O	8.57143	14.2857	0.504284
-O	8.57143	14.2857	3.36143
-O	8.57143	14.2857	6.21857
-O	8.57143	14.2857	9.07571
-O	8.57143	14.2857	11.9329
-O	8.57143	14.2857	14.79
-O	8.57143	14.2857	17.6471
-O	8.57143	17.1429	0.504284
-O	8.57143	17.1429	3.36143
-O	8.57143	17.1429	6.21857
-O	8.57143	17.1429	9.07571
-O	8.57143	17.1429	11.9329
-O	8.57143	17.1429	14.79
-O	8.57143	17.1429	17.6471
-O	11.4286	0	0.504284
-O	11.4286	0	3.36143
-O	11.4286	0	6.21857
-O	11.4286	0	9.07571
-O	11.4286	0	11.9329
-O	11.4286	0	14.79
-O	11.4286	0	17.6471
-O	11.4286	2.85714	0.504284
-O	11.4286	2.85714	6.21857
-O	11.4286	2.85714	9.07571
-O	11.4286	2.85714	11.9329
-O	11.4286	2.85714	14.79
-O	11.4286	2.85714	17.6471
-O	11.4286	5.71429	0.504284
-O	11.4286	5.71429	6.21857
-O	11.4286	5.71429	9.07571
-O	11.4286	5.71429	11.9329
-O	11.4286	5.71429	14.79
-O	11.4286	5.71429	17.6471
-O	11.4286	8.57143	0.504284
-O	11.4286	8.57143	3.36143
-O	11.4286	8.57143	6.21857
-O	11.4286	8.57143	9.07571
-O	11.4286	8.57143	11.9329
-O	11.4286	8.57143	14.79
-O	11.4286	8.57143	17.6471
-O	11.4286	11.4286	0.504284
-O	11.4286	11.4286	3.36143
-O	11.4286	11.4286	6.21857
-O	11.4286	11.4286	9.07571
-O	11.4286	11.4286	11.9329
-O	11.4286	11.4286	14.79
-O	11.4286	11.4286	17.6471
-O	11.4286	14.2857	0.504284
-O	11.4286	14.2857	3.36143
-O	11.4286	14.2857	6.21857
-O	11.4286	14.2857	9.07571
-O	11.4286	14.2857	11.9329
-O	11.4286	14.2857	14.79
-O	11.4286	14.2857	17.6471
-O	11.4286	17.1429	0.504284
-O	11.4286	17.1429	3.36143
-O	11.4286	17.1429	6.21857
-O	11.4286	17.1429	9.07571
-O	11.4286	17.1429	11.9329
-O	11.4286	17.1429	14.79
-O	11.4286	17.1429	17.6471
-O	14.2857	0	0.504284
-O	14.2857	0	3.36143
-O	14.2857	0	6.21857
-O	14.2857	0	9.07571
-O	14.2857	0	11.9329
-O	14.2857	0	14.79
-O	14.2857	0	17.6471
-O	14.2857	2.85714	0.504284
-O	14.2857	2.85714	3.36143
-O	14.2857	2.85714	6.21857
-O	14.2857	2.85714	9.07571
-O	14.2857	2.85714	11.9329
-O	14.2857	2.85714	14.79
-O	14.2857	2.85714	17.6471
-O	14.2857	5.71429	0.504284
-O	14.2857	5.71429	3.36143
-O	14.2857	5.71429	6.21857
-O	14.2857	5.71429	9.07571
-O	14.2857	5.71429	11.9329
-O	14.2857	5.71429	14.79
-O	14.2857	5.71429	17.6471
-O	14.2857	8.57143	0.504284
-O	14.2857	8.57143	3.36143
-O	14.2857	8.57143	6.21857
-O	14.2857	8.57143	9.07571
-O	14.2857	8.57143	11.9329
-O	14.2857	8.57143	14.79
-O	14.2857	8.57143	17.6471
-O	14.2857	11.4286	0.504284
-O	14.2857	11.4286	3.36143
-O	14.2857	11.4286	6.21857
-O	14.2857	11.4286	9.07571
-O	14.2857	11.4286	11.9329
-O	14.2857	11.4286	14.79
-O	14.2857	11.4286	17.6471
-O	14.2857	14.2857	0.504284
-O	14.2857	14.2857	3.36143
-O	14.2857	14.2857	6.21857
-O	14.2857	14.2857	9.07571
-O	14.2857	14.2857	11.9329
-O	14.2857	14.2857	14.79
-O	14.2857	14.2857	17.6471
-O	14.2857	17.1429	0.504284
-O	14.2857	17.1429	3.36143
-O	14.2857	17.1429	6.21857
-O	14.2857	17.1429	9.07571
-O	14.2857	17.1429	11.9329
-O	14.2857	17.1429	14.79
-O	14.2857	17.1429	17.6471
-O	17.1429	0	0.504284
-O	17.1429	0	3.36143
-O	17.1429	0	6.21857
-O	17.1429	0	9.07571
-O	17.1429	0	11.9329
-O	17.1429	0	14.79
-O	17.1429	0	17.6471
-O	17.1429	2.85714	0.504284
-O	17.1429	2.85714	3.36143
-O	17.1429	2.85714	6.21857
-O	17.1429	2.85714	9.07571
-O	17.1429	2.85714	11.9329
-O	17.1429	2.85714	14.79
-O	17.1429	2.85714	17.6471
-O	17.1429	5.71429	0.504284
-O	17.1429	5.71429	3.36143
-O	17.1429	5.71429	6.21857
-O	17.1429	5.71429	9.07571
-O	17.1429	5.71429	11.9329
-O	17.1429	5.71429	14.79
-O	17.1429	5.71429	17.6471
-O	17.1429	8.57143	0.504284
-O	17.1429	8.57143	3.36143
-O	17.1429	8.57143	6.21857
-O	17.1429	8.57143	9.07571
-O	17.1429	8.57143	11.9329
-O	17.1429	8.57143	14.79
-O	17.1429	8.57143	17.6471
-O	17.1429	11.4286	0.504284
-O	17.1429	11.4286	3.36143
-O	17.1429	11.4286	6.21857
-O	17.1429	11.4286	9.07571
-O	17.1429	11.4286	11.9329
-O	17.1429	11.4286	14.79
-O	17.1429	11.4286	17.6471
-O	17.1429	14.2857	0.504284
-O	17.1429	14.2857	3.36143
-O	17.1429	14.2857	6.21857
-O	17.1429	14.2857	9.07571
-O	17.1429	14.2857	11.9329
-O	17.1429	14.2857	14.79
-O	17.1429	14.2857	17.6471
-O	17.1429	17.1429	0.504284
-O	17.1429	17.1429	3.36143
-O	17.1429	17.1429	6.21857
-O	17.1429	17.1429	9.07571
-O	17.1429	17.1429	11.9329
-O	17.1429	17.1429	14.79
-O	17.1429	17.1429	17.6471
Index: sts/regression/Simple_configuration/9/post/test-shifted.xyz
===================================================================
--- tests/regression/Simple_configuration/9/post/test-shifted.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Mon Aug  9 17:31:25 2010
-H	1	0	0
Index: sts/regression/Simple_configuration/9/post/test.xyz
===================================================================
--- tests/regression/Simple_configuration/9/post/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Mon Aug  9 17:31:25 2010
-H	0	0	0
Index: sts/regression/Simple_configuration/9/pre/test.xyz
===================================================================
--- tests/regression/Simple_configuration/9/pre/test.xyz	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ 	(revision )
@@ -1,3 +1,0 @@
-1
-	Created by molecuilder on Mon Aug  9 17:31:25 2010
-H	0	0	0
Index: tests/regression/testsuite-simple_configuration.at
===================================================================
--- tests/regression/testsuite-simple_configuration.at	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ tests/regression/testsuite-simple_configuration.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -8,59 +8,4 @@
 ]])
 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-# 3a. add atom
-AT_SETUP([Simple configuration - adding atom])
-AT_KEYWORDS([configuration])
-AT_CHECK([../../molecuilder -i test.conf  -o mpqc pcp xyz -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i test2.conf  -o mpqc pcp xyz -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - adding atom with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
-AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-# 4. change the element
-AT_SETUP([Simple configuration - Changing element])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
-AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - Changing element with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
-AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
-AT_CHECK([../../molecuilder -i test.xyz  --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-# 5. remove atom
-AT_SETUP([Simple configuration - Atom removal])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - Atom removal with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test.conf; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
@@ -86,86 +31,2 @@
 AT_CHECK([../../molecuilder -i test.conf  -u], 134, [ignore], [stderr])
 AT_CLEANUP
-
-# 8. Removing _shape_ of atoms
-AT_SETUP([Simple configuration - Removing sphere of atoms])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutsphere.xyz], 0)
-AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-withoutsphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-sphere.xyz], 0)
-AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-sphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - Removing sphere of atoms with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutsphere.xyz], 0)
-AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-withoutsphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-sphere.xyz], 0)
-AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-sphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Simple configuration - Removing cuboid of atoms])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutcuboid.xyz], 0)
-AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-withoutcuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-cuboid.xyz], 0)
-AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-cuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - Removing cuboid of atoms with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutcuboid.xyz], 0)
-AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-withoutcuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-cuboid.xyz], 0)
-AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([sort -n test-cuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
-AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-# 9. Undo and redo a translation
-AT_SETUP([Simple configuration - Translation])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-AT_SETUP([Simple configuration - Translation with Undo/Redo])
-AT_KEYWORDS([configuration])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
-AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
-AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/testsuite.at
===================================================================
--- tests/regression/testsuite.at	(revision f2230ed4cddad16052b0be557fd8f58130a361a2)
+++ tests/regression/testsuite.at	(revision d445e4bcef716346dd1b3a5d6c4fe27dd4b70f74)
@@ -20,4 +20,6 @@
 m4_include(Parser/testsuite-parser.at)
 
+m4_include(Atoms/testsuite-atoms.at)
+
 m4_include(testsuite-simple_configuration.at)
 
