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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 FDF_H
#define FDF_H
// This must always be the first include directive
#include "config.h"
#include "moltools.h"
class CTimeStep;
class CFDFObservation: public CObservation {
public:
CFDFObservation();
void initialize();
void process(CTimeStep *ts);
void finalize();
private:
CAtomGroup m_atoms;
CxString m_name;
CDF m_fdf;
bool m_massWeighting;
CxDoubleArray m_masses;
};
bool gatherFDF();
bool initializeFDF();
void processFDF(CTimeStep *ts);
void finalizeFDF();
#endif
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