Changeset 47548d for util

Timestamp:

Jul 23, 2009, 2:04:47 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

c3a303

Parents:

f39735 (diff), 1f6efb (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'AtomRemoval'

Conflicts:

molecuilder/src/builder.cpp
molecuilder/src/molecules.cpp

merges:

• builder.cpp: case 'R' in ParseCommandLineOptions from AtomRemoval, also bugfix in RemoveAtoms(), rest from HEAD
• molecules.cpp: Basically all from HEAD because of MultipleMolecules and ConstrainedMD

Location:

util/src

Files:

• CalculateDensity.sh.in (modified) (1 diff)
• CalculateMass.sh.in (modified) (2 diffs)

util/src/CalculateDensity.sh.in

@@ -3 +3 @@
 # calculates the density of a molecule contained in a espack config file
 
+exec_prefix=@prefix@
 MOLECUILDER="@bindir@/molecuilder"
 

util/src/CalculateMass.sh.in

@@ -3 +3 @@
 # calculates mass of a molecule in a XYZ file
 
+exec_prefix=@prefix@
 ELEMENTSDB="@bindir@/elements.db"
 
@@ -33 +34 @@
 done
 
-echo "Totalmass is $totalmass atomicunits"
+echo "Totalmass is $totalmass atomicmassunit"
 exit 0