~ubuntu-branches/ubuntu/vivid/travis/vivid

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

removed removed

src/globalvar.cpp

2012-2014 Martin Thomas

This file written by Martin Brehm.

This file written by Martin Brehm and 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

#include "database.h"

#include "statistics.h"

#include "maintools.h"

#include "vorowrapper.h"

#include "voroanalysis.h"

#include "ffgen.h"

#include "thermo.h"

CxObArray g_oaAtoms; // Die Atomsorten der Simulation

CxObArray g_oaMolecules; // Die Molekuelsorten der Simulation

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bool g_bWriteAtomwise;

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bool g_bResp;

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CResp *g_pResp;

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time_t g_iStartTime, g_iEndTime;

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int g_iScanVelStride;

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bool g_bReact;

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CReact *g_pReact;

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bool g_bSilentProgress;

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int g_iVoroMemory;

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CVoroWrapper *g_pVoroWrapper;

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bool g_bSaxonize;

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bool g_bUnknownElements;

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CClusterAnalysis *g_pClusterAnalysis;

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bool g_bClusterAnalysis;

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bool g_bBetaFeatures;

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bool g_bNeedMoleculeWrap;

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bool g_bMicroHet;

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CMicroHet *g_pMicroHet;

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bool g_bAdvanced1;

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bool g_bAdvanced2;

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bool g_bVoid;

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CVoroAnalysis *g_pVoroAnalysis;

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bool g_bDipoleDefined;

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bool g_bDipolGrimme;

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bool g_bVoidSDF;

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bool g_bFFGen;

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CFFGen *g_pFFGen;

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bool g_bSaveCoordsUnchanged;

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bool g_bThermo;

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CThermoAnalysis *g_pThermoAnalysis;

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bool g_bRegionAnalysis;

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CxIntArray g_iaSMRegion;

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//CStructureFactor *g_pSFac;

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bool g_bFESA;

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CFESAnalysis *g_pFESA;

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bool g_bEnvWriteDetailedInfo;

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bool g_bEnvSortNb;

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bool g_bPlProj;

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bool g_bNormalCoordinate = false;

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bool g_bChiral = false;

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bool g_bSortWannier = false;

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bool g_bVCD = false;

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bool g_bEckartTransform = false;

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bool g_bPower = false;

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bool g_bIR = false;

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bool g_bTegri;

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CxFloatArray g_faVoronoiRadii;

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bool g_bBoxNonOrtho;

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bool g_bFoundNonOrtho;

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float g_fBoxAngleA;

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float g_fBoxAngleB;

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float g_fBoxAngleC;

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CxMatrix3 g_mBoxToOrtho;

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CxMatrix3 g_mBoxFromOrtho;

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float g_fBoxMinDiamA;

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float g_fBoxMinDiamB;

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float g_fBoxMinDiamC;

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float g_fBoxMinDiam;

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float g_fBoxVolume;

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bool g_bWriteOrtho;

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float g_fWriteOrthoFac;

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bool g_bSDFVoro;

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bool g_bSDFMap;

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CxObArray g_oaSDFMaps;

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int g_iSDFMapSmoothGrade;

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bool g_bCHDF = false;

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float g_fCubeXStep = 0.0f;

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float g_fCubeYStep = 0.0f;

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float g_fCubeZStep = 0.0f;

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int g_iCubeXStride = 1;

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int g_iCubeYStride = 1;

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int g_iCubeZStride = 1;

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int g_iCubeXMismatch = 0;

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int g_iCubeYMismatch = 0;

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int g_iCubeZMismatch = 0;

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bool g_bVoroSilent;

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bool g_bMinimizeChargeVar;

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bool g_bVoronoiMoments;

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bool g_bVoroIntEquitable;

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bool g_bCubeCorrectCore = false;

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CxObArray g_oaCoreDensities;

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int g_iCoreInterpolateX = 1;

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int g_iCoreInterpolateY = 1;

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int g_iCoreInterpolateZ = 1;

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float g_fCoreCutoff = 2.0f;

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char g_sAmberParmFile[1024];

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