Changeset db3ea3 for molecuilder/src/datacreator.hpp

Timestamp:

Jul 24, 2008, 2:00:19 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

747b10

Parents:

b3eb8e

Message:

BIG change: Hcorrection included and bugfix of analyzer (wrt forces)

• Hcorrection is supplied via molecuilder which gives correction values if hydrogen atoms are to close and thus already feel each other's influence. This correction energy matrix is also parsed ans subtracted from the approximated energy matrix generated from the fragments. This impacts both on joiner, analyzer and molecuilder
• Forces were not working which had multiple causes:
  • first, we stepped back down to absolute errors which rather gives a feel about convergence (1e-6 is simply small and neglegible)
  • there may have been bugs where (either in Force or in ForceFragments) adding up took place, this is cleaned up
  • more routines have been abstracted from analyzer into datacreator functions
    • the order of ions had changed, re-run with current molecuilder, calculation and subsequent joining/analyzing brought correct results finally
• plots were bad still due to wrong axes (two more functions finding max/min values), use of wrong columns in plot file

File:

• molecuilder/src/datacreator.hpp (modified) (2 diffs)

molecuilder/src/datacreator.hpp

@@ -19 +19 @@
 bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
 
-bool CreateDataEnergyOrder(class MatrixContainer &Energy, class MatrixContainer &EnergyFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
-bool CreateDataForcesOrder(class MatrixContainer &Force, class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
+bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
+bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
+bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
+bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
 bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
 bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
@@ -30 +34 @@
 void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
 void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
+void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
 void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);