source: src/datacreator.hpp@ 5f612ee

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Last change on this file since 5f612ee was f66195, checked in by Frederik Heber <heber@…>, 15 years ago

forward declarations used to untangle interdependet classes.

  • basically, everywhere in header files we removed '#include' lines were only pointer to the respective classes were used and the include line was moved to the implementation file.
  • as a sidenote, lots of funny errors happened because headers were included via a nesting over three other includes. Now, all should be declared directly as needed, as only very little include lines remain in header files.
  • Property mode set to 100755
File size: 5.0 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#include <iostream>
13
14/****************************************** forward declarations *****************************/
15
16class EnergyMatrix;
17class ForceMatrix;
18class HessianMatrix;
19class KeySetsContainer;
20class MatrixContainer;
21
22/********************************************** declarations *******************************/
23
24bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
25bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
26
27bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
28bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
29bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
30bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
31bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
32bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
33bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
34bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
35bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
36bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
37bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));
38
39void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
40void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
41void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
42void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
43void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
44void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
45void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
46void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
47
48void 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);
49bool 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 *));
50
51void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
52void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
53void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
54void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
55void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
56void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
57
58#endif /*DATACREATOR_HPP_*/
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