| 1 | /** \file datacreator.cpp
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| 2 | *
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| 3 | * Definitions of assisting functions in creating data and plot files.
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| 4 | *
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| 5 | */
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| 6 |
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| 7 | #ifndef DATACREATOR_HPP_
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| 8 | #define DATACREATOR_HPP_
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| 9 |
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| 10 | // include config.h
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| 11 | #ifdef HAVE_CONFIG_H
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| 12 | #include <config.h>
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| 13 | #endif
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| 14 |
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| 15 |
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| 16 | using namespace std;
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| 17 |
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| 18 | #include <iosfwd>
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| 19 |
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| 20 | /****************************************** forward declarations *****************************/
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| 21 |
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| 22 | class EnergyMatrix;
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| 23 | class ForceMatrix;
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| 24 | class HessianMatrix;
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| 25 | class KeySetsContainer;
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| 26 | class MatrixContainer;
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| 27 |
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| 28 | /********************************************** declarations *******************************/
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| 29 |
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| 30 | bool OpenOutputFile(ofstream &output, const char *dir, const char *filename);
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| 31 | bool AppendOutputFile(ofstream &output, const char *dir, const char *filename);
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| 32 |
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| 33 | bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 34 | bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 35 | bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
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| 36 | bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 37 | bool 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));
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| 38 | bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 39 | bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 40 | bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 41 | bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum);
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| 42 | bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int));
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| 43 | bool 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));
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| 44 |
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| 45 | void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
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| 46 | void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
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| 47 | void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
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| 48 | void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
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| 49 | void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
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| 50 | void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
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| 51 | void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
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| 52 | void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
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| 53 |
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| 54 | void 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);
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| 55 | bool 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 *));
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| 56 |
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| 57 | void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
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| 58 | void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses);
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| 59 | void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
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| 60 | void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
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| 61 | void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
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| 62 | void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses);
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| 63 |
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| 64 | #endif /*DATACREATOR_HPP_*/
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