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/*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2019 Martin Brehm
2012-2019 Martin Thomas
2016-2019 Sascha Gehrke
This file was written by Martin Thomas.
---------------------------------------------------------------------------
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
*****************************************************************************/
#ifndef STRUCTUREFACTOR_H
#define STRUCTUREFACTOR_H
// This must always be the first include directive
#include "config.h"
#include "xintarray.h"
#include "xobarray.h"
#include "xobject.h"
#include "xstring.h"
class CDF;
class CTimeStep;
class CIsotope: public CxObject
{
public:
friend class CStructureFactor;
CIsotope(const char *label, double neutronFactor, double cma1, double cma2, double cma3, double cma4, double cmb1, double cmb2, double cmb3, double cmb4, double cmc);
~CIsotope();
const char *label() { return _label; }
double neutronFactor() { return _neutronFactor; }
double xrayFactor(double q);
private:
char *_label;
double _neutronFactor;
double _cma[4];
double _cmb[4];
double _cmc;
};
// class CSFacObservation: public CxObject
// {
// public:
// CSFacObservation(bool global = false);
// ~CSFacObservation();
//
// void initialize();
// void process(CTimeStep *ts);
// void finalize();
//
// private:
// bool _global;
// char *_name;
//
// CxObArray _agList;
// CxIntArray _atomIndex;
// CxIntArray _isotopeList;
// CxObArray _isotopeTypeList;
// CxIntArray _isotopeTypeCount;
//
// double _rdfMax;
// int _rdfRes;
// double _sfacMax;
// int _sfacRes;
// CxObArray _rdfList;
//
// bool _normFFac;
// int _normFFacFormula;
// bool _sharpening;
// CIsotope *_sharpeningIsotope;
// };
class CStructureFactorGroup: public CxObject
{
public:
friend class CStructureFactorCross;
CStructureFactorGroup(bool global, CxObArray &isotopeAssignList);
~CStructureFactorGroup();
void initialize(double rdfMax, int rdfRes);
void process(CTimeStep *ts);
void finalize(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
void finalizeIntra(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
void finalizeInter(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
CxString &getName() { return m_name; }
bool sepInterIntra() const { return m_sepInterIntra; }
CxObArray &getIsotopeTypeList() { return m_isotopeTypeList; }
CxIntArray &getIsotopeTypeTotalCount() { return m_isotopeTypeTotalCount; }
private:
CxString m_name;
bool m_sepInterIntra;
bool m_global;
CxObArray m_atomGroupList;
CxIntArray m_atomIndexList;
CxIntArray m_singleMolList;
CxIntArray m_isotopeList;
CxObArray m_isotopeTypeList;
CxIntArray m_isotopeTypeCount;
CxIntArray m_isotopeTypeTotalCount;
CxObArray m_rdfList;
CxObArray m_rdfIntraList;
CxObArray m_rdfInterList;
};
class CStructureFactorCross: public CxObject
{
public:
CStructureFactorCross(CStructureFactorGroup *sfacGroup1, CStructureFactorGroup *sfacGroup2);
~CStructureFactorCross();
void initialize(double rdfMax, int rdfRes);
void process(CTimeStep *ts);
void finalize(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
void finalizeIntra(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
void finalizeInter(CDF *sfac, CDF *xray, CDF *neutron, bool saveIntermediate);
CxString &getName() { return m_name; }
bool sepInterIntra() const { return m_sepInterIntra; }
void setSepInterIntra(bool sep) { m_sepInterIntra = sep; }
private:
CxString m_name;
bool m_sepInterIntra;
CStructureFactorGroup *m_sfacGroup1;
CStructureFactorGroup *m_sfacGroup2;
CxObArray m_rdfList;
CxObArray m_rdfIntraList;
CxObArray m_rdfInterList;
};
class CStructureFactor: public CxObject
{
public:
CStructureFactor();
~CStructureFactor();
void initialize();
void process(CTimeStep *ts);
void finalize();
private:
double m_rdfMax;
int m_rdfRes;
double m_sfacMax;
int m_sfacRes;
int m_normalization;
bool m_sharpening;
CIsotope *m_sharpeningIsotope;
bool m_saveIntermediate;
CStructureFactorGroup *m_globalSFac;
CxObArray m_sFacGroups;
CxObArray m_sFacCrosses;
};
bool gatherStructureFactor();
bool initializeStructureFactor();
void processStructureFactor(CTimeStep *ts);
void finalizeStructureFactor();
// class CStructureFactor : public CxObject
// {
// public:
// void TransformRDF(CDF *pin, CDF *pout);
// void Finish();
// void ProcessStep(CTimeStep *ts);
// void Parse();
// void Create();
// CStructureFactor();
// ~CStructureFactor();
//
// bool m_bDumpTotalRDF;
// bool m_bDumpElementRDFs;
// bool m_bDumpElementSFac;
// CxObArray m_oaRDFs;
// CxObArray m_oaSFacs;
// int m_iRDFRes, m_iSQRes;
// double m_fRDFRange;
// double m_fSQRange;
// };
#endif
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