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Viewing changes to src/raman.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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class CTimeStep;

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class CRamanDyn: public CReorDyn

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{

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public:

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CRamanDyn(int showMol, bool global = false);

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~CRamanDyn();

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void initialize();

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void getDipole0();

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void calcPolarizability(int fieldDirection);

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void finalize();

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private:

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CxObArray _dipole0;

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CxObArray _polarizability[3][3];

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CACF *_isoACF;

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CACF *_anisoACF;

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int _derivativeOrder;

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bool _global;

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};

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// class CRamanDyn: public CReorDyn

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// {

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// public:

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// CRamanDyn(int showMol, bool global = false);

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// ~CRamanDyn();

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//

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// void initialize();

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//

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// void getDipole0();

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// void calcPolarizability(int fieldDirection);

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//

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// void finalize();

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//

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// private:

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// CxObArray _dipole0;

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// CxObArray _polarizability[3][3];

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// CACF *_isoACF;

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// CACF *_anisoACF;

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//

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// int _derivativeOrder;

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//

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// bool _global;

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// };

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class CRamanObservation: public CObservation

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~CRamanObservation();

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void initialize();

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void getDipole0();

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void getDipoleZero();

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void calcPolarizability(int fieldDirection);

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void finalize();

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private:

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CRamanDyn *_ramanDyn;

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// CRamanDyn *_ramanDyn;

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char *_name;

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int _correlationDepth;

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int _windowFunction;

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int _windowFunctionParameter;

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int _zeroPadding;

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int _specSize;

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float _specResolution;

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bool _finiteDifferenceCorrection;

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bool _saveACF;

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bool _includeCross;

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int _quantumCorrection;

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float _quantumCorrectionTemperature;

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float _laserFreq;

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float _temperature;

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CxVec3Array _dipoleZero;

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CxObArray _polarizabilityCache;

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};

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