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Viewing changes to src/moltools.h

Committer: Package Import Robot
Author(s): Daniel Leidert, Daniel Leidert, Michael Banck
Date: 2014-09-22 10:00:17 UTC
mfrom: (1.1.9)
Revision ID: package-import@ubuntu.com-20140922100017-voentkpft033vxa6

Tags: 140902-1

* New upstream release.

[ Daniel Leidert ]
* debian/copyright: Updated.
* debian/upstream: Renamed to debian/upstream/metadata.

[ Michael Banck ]
* debian/travis.1: Add LAMMPS and DLPOLY to trajectory filetypes and
document -stream option.
* debian/control (Description): List supported fileteypes and
available analysis features.

files added:
debian/upstream/metadata

src/chiral.cpp

src/chiral.h

src/ir.cpp

src/ir.h

src/linalg.cpp

src/linalg.h

src/normalcoordinate.cpp

src/normalcoordinate.h

src/qr_fact.cpp

src/qr_fact.h

src/sdfmap.cpp

src/sdfmap.h

src/xdvectorn.cpp

src/xdvectorn.h

files removed:
src/cluster.cpp

src/cluster.h

src/fesa.cpp

src/fesa.h

src/ffgen.cpp

src/ffgen.h

src/ffparm.cpp

src/ltspec.cpp

src/ltspec.h

src/microhet.cpp

src/microhet.h

src/react.cpp

src/react.h

src/resp.cpp

src/resp.h

src/sdengine.cpp

src/sdengine.h

src/structurefactor.cpp

src/structurefactor.h

src/thermo.cpp

src/thermo.h

src/v_base.cpp

src/v_base.h

src/v_base_wl.cpp

src/v_c_loops.h

src/v_cell.cpp

src/v_cell.h

src/v_common.cpp

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/v_pre_container.h

src/v_rad_option.h

src/v_unitcell.cpp

src/v_unitcell.h

src/v_wall.cpp

src/v_wall.h

src/v_worklist.h

src/voro++.h

src/voroanalysis.cpp

src/voroanalysis.h

src/vorowrapper.cpp

src/vorowrapper.h

files modified:
Makefile

debian/changelog

debian/control

debian/copyright

debian/travis.1

debian/upstream

src/2df.cpp

src/2df.h

src/3df.cpp

src/3df.h

src/acf.cpp

src/config.h

src/dacf.cpp

src/df.cpp

src/df.h

src/elementdata.cpp

src/gather.cpp

src/globalvar.cpp

src/globalvar.h

src/interface.cpp

src/interface.h

src/lmmin.cpp

src/maintools.cpp

src/maintools.h

src/moltools.cpp

src/moltools.h

src/plproj.cpp

src/plproj.h

src/raman.cpp

src/raman.h

src/reordyn.cpp

src/timestep.cpp

src/timestep.h

src/tools.cpp

src/tools.h

src/travis.cpp

src/travis.h

src/xdf.cpp

src/xdf.h

src/xdvector3.cpp

src/xmatrix3.cpp

src/xmatrix3.h

src/xobarray.cpp

src/xobarray.h

src/xvector3.h

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added added

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#include "df.h"

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#include "2df.h"

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#include "3df.h"

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//#include "s3df.h"

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//#include "s3df.h"

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#include "acf.h"

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#include "aggregate.h"

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#include "grace.h"

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#include "revsdf.h"

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#include "nbexchange.h"

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class CDACF;

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class CDACF;

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class CPlProj;

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class CTimeStep;

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extern int g_iCDFChannels;

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bool m_bChargesAssigned;

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CxObArray m_oaCharges;

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char **m_sFFLabels;

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int m_iDipoleMode;

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FILE *m_pDipoleFile;

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int m_iDipoleCommentIndex[3];

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bool m_bPolymer;

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};

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CxByteArray m_baAtomIndex;

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int m_iMolType;

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CxVector3 m_vDipole;

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CxVector3 m_vMagneticDipole;

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bool m_bPseudo;

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// CxObArray m_oaAggregates;

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};

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CConditionGroup *m_pConditionsOM2;

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CReorDyn *m_pRDyn;

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CReorDyn *m_pIRSpec;

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CReorDyn *m_pIRSpec;

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CPlProj *m_pPlProj;

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CDensDF *m_pDensityDF;

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