source: molecuilder/src/datacreator.hpp@ 0f508c

Last change on this file since 0f508c was db3ea3, checked in by Frederik Heber <heber@…>, 17 years ago

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
  • Property mode set to 100644
File size: 4.0 KB
Line 
1/** \file datacreator.cpp
2 *
3 * Definitions of assisting functions in creating data and plot files.
4 *
5 */
6
7#ifndef DATACREATOR_HPP_
8#define DATACREATOR_HPP_
9
10using namespace std;
11
12//============================ INCLUDES ===========================
13
14#include "helpers.hpp"
15#include "parser.hpp"
16
17//=========================== FUNCTIONS============================
18
19bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
20
21bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
22bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
23bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
24bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
25bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
26bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum);
27bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
28bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
29
30void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
31void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
32void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
33void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
34void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
35void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
36void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
37void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
38
39void CreatePlotHeader(ofstream &output, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel);
40bool CreatePlotOrder(class MatrixContainer &Matrix, const class KeySetsContainer &KeySet, const char *dir, const char *prefix, const int keycolumns, const char *key, const char *logscale, const char *extraline, const int mxtics, const int xtics, const char *xlabel, const char *ylabel, const char *xrange, const char *yrange, const char *xargument, const char *uses, void (*CreatePlotLines)(ofstream &, class MatrixContainer &, const char *, const char *, const char *));
41
42void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
43void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
44void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
45void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
46void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
47void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
48
49#endif /*DATACREATOR_HPP_*/
Note: See TracBrowser for help on using the repository browser.