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source: src/datacreator.hpp@ e65246

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Last change on this file since e65246 was 36ec71, checked in by Frederik Heber <heber@…>, 16 years ago

Merge branch 'master' into ConcaveHull

Conflicts:

molecuilder/src/analyzer.cpp
molecuilder/src/bond.cpp
molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/datacreator.cpp
molecuilder/src/datacreator.hpp
molecuilder/src/defs.hpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/joiner.cpp
molecuilder/src/molecules.cpp
molecuilder/src/molecules.hpp
molecuilder/src/parser.cpp
molecuilder/src/parser.hpp

merges:

analyzer.cpp: all from master, due to Hessian; only Chi(PAS)Fragments from HEAD
bond.cpp: bond::GetOtherAtom gives cerr output if neither atom matches from master
boundary.cpp: all from HEAD, is tesselation stuff
boundary.hpp: all from HEAD, is tesselation stuff
builder.cpp: Center...(), RemoveAtoms(), SaveConfig() from master, is MultipleMolecules, rest from HEAD (Translation and ...)
config.cpp: FileBuffer stuff from HEAD, only some taken over from HEAD
datacreator.cpp: all from master, is Hessian
datacreator.hpp: all from master, is Hessian
defs.hpp: all from master, is Thermostat
ellipsoid.cpp: all from HEAD, created during tesselation
joiner.cpp: all from master, is Hessian
molecules.cpp: molecule::molecule(), ConstrainedPotential() stuff, Thermostats(), RemoveAtom(),CreateAdjacencyList(), FragmentMolecule() from master, CenterInBox(), CenterEdge(), CenterOrigin(), CenterPeriodic() (instead of CenterAtVector()), TranslatePeriodically(), DeterminePeriodicCenter(), Output...(), ReturnFullForSymmnetricMatrix() from HEAD
molecules.hpp: see above, ConfigfileBuffer struct from HEAD, class config joined
parser.cpp: all from master, is Hessian
parser.hpp: all from master, is Hessian

compilation fixes:

molecules.cpp: PrincipalAxisSystem() - CenterGravity() -> CenterOrigin(), DetermineCenter() -> DeterminePeriodicCenter
datacreator.cpp: all char * to const char *
builder.cpp: ParseCommandLineOptions() - case 'c': had argptr++ and argptr+=3; case 'O' - x was not zero'd

Property mode set to 100755

File size: 4.9 KB

Rev	Line
[14de469]	1	/** \file datacreator.cpp
	2	*
[6ac7ee]	3	* Definitions of assisting functions in creating data and plot files.
	4	*
[14de469]	5	*/
	6
	7	#ifndef DATACREATOR_HPP_
	8	#define DATACREATOR_HPP_
	9
	10	using namespace std;
	11
	12	//============================ INCLUDES ===========================
	13
[6ac7ee]	14	#include "helpers.hpp"
[14de469]	15	#include "parser.hpp"
	16
	17	//=========================== FUNCTIONS============================
	18
	19	bool OpenOutputFile(ofstream &output, const char dir, const char filename);
[19f3d6]	20	bool AppendOutputFile(ofstream &output, const char dir, const char filename);
[14de469]	21
[1c6081]	22	bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	23	bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	24	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));
	25	bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	26	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));
[36ec71]	27	bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	28	bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	29	bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
	30	bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, const char dir, const char prefix, const char msg, const char datum);
[1c6081]	31	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));
	32	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));
[14de469]	33
	34	void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber);
	35	void CreateMaxFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
	36	void CreateMinFragmentOrder(class MatrixContainer &Matrix, class KeySetsContainer &KeySet, int BondOrder);
	37	void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber);
	38	void CreateMeanForce(class MatrixContainer &Force, int MatrixNumber);
	39	void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber);
[390248]	40	void CreateSameForce(class MatrixContainer &Force, int MatrixNumber);
[14de469]	41	void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber);
	42
	43	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);
	44	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 *));
	45
	46	void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char prefix, const char xargument, const char *uses);
	47	void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char prefix, const char xargument, const char *uses);
	48	void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
	49	void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
	50	void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
	51	void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char prefix, const char xargument, const char *uses);
	52
	53	#endif /DATACREATOR_HPP_/

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