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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 Brehm.
---------------------------------------------------------------------------
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 ACF_H
#define ACF_H
// This must always be the first include directive
#include "config.h"
#include "xobject.h"
#include "backtrace.h"
#include "spectrum.h"
#include "fft.h"
#include "atomgroup.h"
#include "xintarray.h"
class CSingleMolecule;
class CACF : public CxObject
{
public:
bool m_bExcludeR0;
// bool m_b2ndDerivative;
int m_iDerivative;
bool m_bDerivative;
void Mirror(int i);
int m_iShowAtomGes;
void BuildAtomList(CSingleMolecule *obs, CxIntArray *vec);
CAtomGroup m_oAtoms;
int m_iShowMol;
void BuildName();
CACF();
~CACF();
void Window();
void WriteACF(const char *pre, const char *s, const char *post);
void Normalize();
void NormalizeCached();
void Multiply(double f);
void MultiplyCached(double f);
void Create();
void Transform(CFFT *fft);
void Parse();
char* m_sName;
double *m_pData;
unsigned long *m_pCounter;
int m_iSize;
CSpectrum *m_pSpectrum;
// int m_iStride;
bool m_bWindowFunction;
bool m_bSpectrum;
bool m_bMassWeight;
double m_fSpecWaveNumber;
int m_iZeroPadding;
int m_iZeroPadding0;
int m_iMirror;
bool m_bACF_DB;
CxObArray m_oaCache;
bool m_bDecomposeModes;
int m_iParticles;
CxObArray m_oaCCRMatrix;
//bool m_bSplitCart;
};
#endif
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