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Committer: Package Import Robot
Author(s): Daniel Leidert
Date: 2014-01-18 20:07:16 UTC
mfrom: (1.1.8)
Revision ID: package-import@ubuntu.com-20140118200716-whsmcg7fa1eyqecq

Tags: 140117-1

New upstream release.

files added:
src/plproj.cpp

src/plproj.h

files modified:
Makefile

README

debian/changelog

src/2df.cpp

src/2df.h

src/3df.cpp

src/3df.h

src/acf.cpp

src/acf.h

src/aggregate.h

src/analysis.h

src/analysisgroup.cpp

src/analysisgroup.h

src/asciiart.cpp

src/asciiart.h

src/atomgroup.cpp

src/atomgroup.h

src/backtrace.cpp

src/backtrace.h

src/base64.cpp

src/base64.h

src/bintools.cpp

src/bintools.h

src/bintree.cpp

src/bintree.h

src/cluster.cpp

src/cluster.h

src/config.h

src/dacf.cpp

src/dacf.h

src/database.cpp

src/database.h

src/df.cpp

src/df.h

src/element.h

src/elementdata.cpp

src/fesa.cpp

src/fesa.h

src/ffgen.cpp

src/ffgen.h

src/ffparm.cpp

src/fft.cpp

src/fft.h

src/gather.cpp

src/globalvar.cpp

src/globalvar.h

src/grace.cpp

src/grace.h

src/interface.cpp

src/interface.h

src/internalcoord.cpp

src/internalcoord.h

src/kiss_fft.cpp

src/kiss_fft.h

src/kiss_fft_guts.h

src/lmmin.cpp

src/lmmin.h

src/lmwrapper.cpp

src/lmwrapper.h

src/ltspec.cpp

src/ltspec.h

src/maintools.cpp

src/maintools.h

src/microhet.cpp

src/microhet.h

src/moltools.cpp

src/moltools.h

src/nbexchange.cpp

src/nbexchange.h

src/nbsearch.cpp

src/nbsearch.h

src/normalmode.cpp

src/normalmode.h

src/pdf.cpp

src/pdf.h

src/raman.cpp

src/raman.h

src/random.cpp

src/random.h

src/react.cpp

src/react.h

src/region.cpp

src/region.h

src/reordyn.cpp

src/reordyn.h

src/resp.cpp

src/resp.h

src/revsdf.cpp

src/revsdf.h

src/sdengine.cpp

src/sdengine.h

src/spectrum.cpp

src/spectrum.h

src/statistics.cpp

src/statistics.h

src/structurefactor.cpp

src/structurefactor.h

src/thermo.cpp

src/thermo.h

src/timestep.cpp

src/timestep.h

src/tools.cpp

src/tools.h

src/travis.cpp

src/travis.h

src/v_base_wl.cpp

src/v_c_loops.h

src/v_cell.cpp

src/v_cell.h

src/v_common.h

src/v_compute.cpp

src/v_compute.h

src/v_config.h

src/v_container.cpp

src/v_container.h

src/v_container_prd.cpp

src/v_container_prd.h

src/v_pre_container.cpp

src/voroanalysis.cpp

src/voroanalysis.h

src/vorowrapper.cpp

src/vorowrapper.h

src/xbytearray.cpp

src/xbytearray.h

src/xdf.cpp

src/xdf.h

src/xdmatrix3.cpp

src/xdmatrix3.h

src/xdoublearray.cpp

src/xdoublearray.h

src/xdvec3array.cpp

src/xdvec3array.h

src/xdvector3.cpp

src/xdvector3.h

src/xfloatarray.cpp

src/xfloatarray.h

src/xintarray.cpp

src/xintarray.h

src/xlongarray.cpp

src/xlongarray.h

src/xmatrix3.cpp

src/xmatrix3.h

src/xobarray.cpp

src/xobarray.h

src/xobject.h

src/xptrarray.cpp

src/xptrarray.h

src/xquaternion.h

src/xstring.cpp

src/xstring.h

src/xvec3array.cpp

src/xvec3array.h

src/xvector3.cpp

src/xvector3.h

src/xwordarray.cpp

src/xwordarray.h

src/ziggurat.cpp

src/ziggurat.h

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src/atomgroup.h

/*****************************************************************************

TRAVIS - Trajectory Analyzer and Visualizer

http://www.travis-analyzer.de/

2012-2013 Martin Thomas

This file 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 ATOMGROUP_H

#define ATOMGROUP_H

#include "xobject.h"

#include "xbytearray.h"

#include "tools.h"

class CMolecule;

class CAtomGroup : public CxObject

{

public:

void CopyFrom(CAtomGroup *p);

void Reset();

void SortAtoms();

CAtomGroup();

~CAtomGroup();

CMolecule* m_pMolecule;

CxByteArray m_baAtomType;

CxByteArray m_baRealAtomType;

CxByteArray m_baAllAtoms;

CxObArray m_oaAtoms; // Enthaelt CxWordArrays

int m_iAtomGes;

bool m_bAllAtoms;

bool ParseAtoms(CMolecule *m, const char *s);

void AddAtom(int atom, int num, bool all);

void AddAllAtoms(CMolecule *m, bool virt);

void BuildName();

char *m_sName;

};

#endif