Changes in / [b119a0:5c8807]

Files:

• doc/userguide/userguide.xml (modified) (3 diffs)
• src/Actions/AnalysisAction/AverageMoleculeForceAction.cpp (added)
• src/Actions/AnalysisAction/AverageMoleculeForceAction.def (added)
• src/Actions/AnalysisAction/AverageMoleculeForceAction.hpp (added)
• src/Actions/AtomAction/TranslateToOriginAction.cpp (added)
• src/Actions/AtomAction/TranslateToOriginAction.def (added)
• src/Actions/AtomAction/TranslateToOriginAction.hpp (added)
• src/Actions/GlobalListOfActions.hpp (modified) (2 diffs)
• src/Actions/Makefile.am (modified) (6 diffs)
• tests/regression/Atoms/TranslationToOrigin/post/test-shifted-weighted.xyz (added)
• tests/regression/Atoms/TranslationToOrigin/post/test-shifted.xyz (added)
• tests/regression/Atoms/TranslationToOrigin/post/test.xyz (added)
• tests/regression/Atoms/TranslationToOrigin/pre/test.xyz (added)
• tests/regression/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at (added)
• tests/regression/Atoms/testsuite-atoms.at (modified) (1 diff)
• tests/regression/Makefile.am (modified) (1 diff)

doc/userguide/userguide.xml

@@ -969 +969 @@
           </programlisting>
         </section>
+
+        <section xml:id='atoms.translate-to-origin'>
+          <title xml:id='atoms.translate-to-origin.title'>Translating atoms</title>
+
+          <para>The following Action is convenient to place a subset of atoms
+          at a known position, the origin, and then translate to some other
+          absolute coordinate. It calculates the average position of the set
+          of selected atoms and then translates all atoms by the negative of
+          this center, i.e. the center is afterwards at the origin.</para>
+
+          <programlisting>... --translate-to-origin</programlisting>
+        </section>
 
         <section xml:id='atoms.change-element'>
@@ -1758 +1770 @@
         </section>
 
-        <section xml:id='analysis.molecullar-volume'>
-          <title xml:id='analysis.molecullar-volume.title'>Molecular Volume
+        <section xml:id='analysis.molecular-volume'>
+          <title xml:id='analysis.molecular-volume.title'>Molecular Volume
           </title>
           
@@ -1767 +1779 @@
           that each node of the tesselation consists of an atom of the
           molecule.</para>
+
+          <programlisting>... --molecular-volume</programlisting>
+        </section>
+
+        <section xml:id='analysis.average-molecule-force'>
+          <title xml:id='analysis.average-molecule-forcetitle'>Average force
+          acting on a molecule</title>
+          
+          <para>This sums up all the forces of each atom of a currently 
+          selected molecule and returns the average force vector. This should
+          give you the general direction of acceleration of the molecule.
+          </para>
 
           <programlisting>... --molecular-volume</programlisting>

src/Actions/GlobalListOfActions.hpp

@@ -22 +22 @@
 #define GLOBALLISTOFACTIONS_initial \
   (Redo) \
+  (AnalysisAverageMoleculeForce) \
   (AnalysisDipoleAngularCorrelation) \
   (AnalysisDipoleCorrelation) \
@@ -36 +37 @@
   (AtomSaveSelectedAtoms) \
   (AtomTranslate) \
+  (AtomTranslateToOrigin) \
   (BondAdd) \
   (BondRemove) \

src/Actions/Makefile.am

@@ -117 +117 @@
 
 ANALYSISACTIONSOURCE = \
+  Actions/AnalysisAction/AverageMoleculeForceAction.cpp \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp \
   Actions/AnalysisAction/DipoleCorrelationAction.cpp \
@@ -125 +126 @@
   Actions/AnalysisAction/SurfaceCorrelationAction.cpp
 ANALYSISACTIONHEADER = \
+  Actions/AnalysisAction/AverageMoleculeForceAction.hpp \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp \
   Actions/AnalysisAction/DipoleCorrelationAction.hpp \
@@ -133 +135 @@
   Actions/AnalysisAction/SurfaceCorrelationAction.hpp
 ANALYSISACTIONDEFS = \
+  Actions/AnalysisAction/AverageMoleculeForceAction.def \
   Actions/AnalysisAction/DipoleAngularCorrelationAction.def \
   Actions/AnalysisAction/DipoleCorrelationAction.def \
@@ -148 +151 @@
   Actions/AtomAction/RotateAroundOriginByAngleAction.cpp \
   Actions/AtomAction/SaveSelectedAtomsAction.cpp \
-  Actions/AtomAction/TranslateAction.cpp
+  Actions/AtomAction/TranslateAction.cpp \
+  Actions/AtomAction/TranslateToOriginAction.cpp
 ATOMACTIONHEADER = \
   Actions/AtomAction/AddAction.hpp \
@@ -156 +160 @@
   Actions/AtomAction/RotateAroundOriginByAngleAction.hpp \
   Actions/AtomAction/SaveSelectedAtomsAction.hpp \
-  Actions/AtomAction/TranslateAction.hpp
+  Actions/AtomAction/TranslateAction.hpp \
+  Actions/AtomAction/TranslateToOriginAction.hpp
 ATOMACTIONDEFS = \
   Actions/AtomAction/AddAction.def \
@@ -164 +169 @@
   Actions/AtomAction/RotateAroundOriginByAngleAction.def \
   Actions/AtomAction/SaveSelectedAtomsAction.def \
-  Actions/AtomAction/TranslateAction.def
+  Actions/AtomAction/TranslateAction.def \
+  Actions/AtomAction/TranslateToOriginAction.def
 
 BONDACTIONSOURCE = \

tests/regression/Atoms/testsuite-atoms.at

@@ -39 +39 @@
 m4_include([Atoms/Translation/testsuite-atoms-translation.at])
 
+# translate to origin
+m4_include([Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at])
+
 # mirror atoms
 m4_include([Atoms/Mirror/testsuite-atoms-mirror.at])

tests/regression/Makefile.am

@@ -41 +41 @@
         $(srcdir)/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at \
         $(srcdir)/Atoms/Translation/testsuite-atoms-translation.at \
+        $(srcdir)/Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at \
         $(srcdir)/Bond/testsuite-bond.at \
         $(srcdir)/Bond/Add/testsuite-bond-add.at \