Changeset 4d08b7 for src/Actions

Timestamp:

Oct 10, 2016, 11:15:39 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

213f9d, afc28a

Parents:

b6f776

git-author:

Frederik Heber <heber@…> (10/09/16 21:28:59)

git-committer:

Frederik Heber <heber@…> (10/10/16 11:15:39)

Message:

Added FitFragmentPartialChargesAction that fits partial charges to fragments in result container.

• this is one way of getting the problem of (so far) no knowing the keysets to the fragments (containing the potential grids) in the HomologyContainer. We simply don't use the HomologyContainer but the FragmentationResultContainer.
• However, this then only works for a single time step.
• FIX: Copy&pasted several functions from FitPartialChargesAction which needed to be made static to avoid duplicate symbols.

Location:

src/Actions

Files:

• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)
• PotentialAction/FitFragmentPartialChargesAction.cpp (added)
• PotentialAction/FitFragmentPartialChargesAction.def (added)
• PotentialAction/FitFragmentPartialChargesAction.hpp (added)
• PotentialAction/FitPartialChargesAction.cpp (modified) (5 diffs)

src/Actions/GlobalListOfActions.hpp

@@ -92 +92 @@
   (MoleculeTranslate) \
   (MoleculeVerletIntegration) \
+  (PotentialFitFragmentPartialCharges) \
   (PotentialFitPartialCharges) \
   (PotentialParseAtomFragments) \

src/Actions/Makefile.am

@@ -380 +380 @@
 
 POTENTIALACTIONSOURCE = \
+        Actions/PotentialAction/FitFragmentPartialChargesAction.cpp \
   Actions/PotentialAction/FitPartialChargesAction.cpp \
   Actions/PotentialAction/ParseAtomFragmentsAction.cpp \
@@ -390 +391 @@
   Actions/PotentialAction/SavePotentialsAction.cpp
 POTENTIALACTIONHEADER = \
+        Actions/PotentialAction/FitFragmentPartialChargesAction.hpp \
   Actions/PotentialAction/FitPartialChargesAction.hpp \
   Actions/PotentialAction/ParseAtomFragmentsAction.hpp \
@@ -400 +402 @@
   Actions/PotentialAction/SavePotentialsAction.hpp
 POTENTIALACTIONDEFS = \
+        Actions/PotentialAction/FitFragmentPartialChargesAction.def \
   Actions/PotentialAction/FitPartialChargesAction.def  \
   Actions/PotentialAction/ParseAtomFragmentsAction.def \

src/Actions/PotentialAction/FitPartialChargesAction.cpp

@@ -184 +184 @@
 }
 
-inline SerializablePotential::ParticleTypes_t
-getParticleTypesForAtomIdSet(const AtomIdSet &_atoms)
-{
-  SerializablePotential::ParticleTypes_t particletypes;
-  particletypes.resize(_atoms.size());
-  std::transform(
-      _atoms.begin(), _atoms.end(),
-      particletypes.begin(),
-      boost::bind(&atom::getElementNo, _1));
-  return particletypes;
-}
-
 static
 std::set<KeySet> accumulateKeySetsForAtoms(
@@ -282 +270 @@
 }
 
-const atom * getNonHydrogenSurrogate(const atom * const _walker)
+static const atom * getNonHydrogenSurrogate(const atom * const _walker)
 {
   const atom * surrogate = _walker;
@@ -298 +286 @@
 }
 
-double fitAverageChargeToAtom(
+static double fitAverageChargeToAtom(
     const atom * const _walker,
     const AtomFragmentsMap &_atomfragments,
@@ -361 +349 @@
 }
 
-void addToParticleRegistry(
+static void addToParticleRegistry(
     const ParticleFactory &factory,
     const periodentafel &periode,
@@ -400 +388 @@
 }
 
-bool isNotHydrogen(const atom * const _atom)
+static bool isNotHydrogen(const atom * const _atom)
 {
   return (_atom->getElementNo() != (atomicNumber_t) 1);
 }
 
-struct KeySetSizeComp {
+static struct KeySetSizeComp {
   bool operator() (const KeySet &a, const KeySet &b) { return a.size()<b.size(); }
 } keyset_comparator;