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

    TRAVIS - Trajectory Analyzer and Visualizer 

    http://www.travis-analyzer.de/ 

 

    Copyright (c) 2009-2013 Martin Brehm 

                  2012-2013 Martin Thomas 

 

    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 

    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/>. 

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

 

#include "interface.h"

 

//#include "normalcoordinate.h"

#include "normalmode.h"

#include "pdf.h"

#include "raman.h"

#include "region.h"

#include "structurefactor.h"

 

void Interface_DefaultConf() {

        /*      g_pDatabase->AddString("/BLA/BLUBB/PLOEPP/STRING1","String 1 Content");

        g_pDatabase->AddInt("/BLA/BLUBB/PLOEPP/INT1",123456);

        g_pDatabase->AddFloat("/BLA/BLUBB/PLOEPP/FLOAT1",1.23456);

        g_pDatabase->AddBool("/BLA/BLUBB/PLOEPP/BOOL1",true);*/

}

 

bool Interface_BeforeAnalysis() {

        if(g_bRegionAnalysis)

                if(!gatherRegionAnalysis())

                        return false;

        if(g_bRaman)

                if(!gatherRaman())

                        return false;

        if(g_bPDF)

                if(!gatherPDF())

                        return false;

/*      if(g_bNormalCoordinate)

                if(!gatherNormalCoordinate())

                        return false;*/

        if(g_bSFac)

                if(!gatherStructureFactor())

                        return false;

        return true;

}

 

bool Interface_Initialization() {

        if(g_bRaman)

                if(!initializeRaman())

                        return false;

        if(g_bPDF)

                if(!initializePDF())

                        return false;

/*      if(g_bNormalCoordinate)

                if(!initializeNormalCoordinate())

                        return false;*/

        if(g_bSFac)

                if(!initializeStructureFactor())

                        return false;

        return true;

}

 

void Interface_ProcessStep(CTimeStep *ts) {

        if(g_bRegionAnalysis)

                processRegionAnalysis(ts);

        if(g_bRaman)

                processRaman(ts);

        if(g_bPDF)

                processPDF(ts);

/*      if(g_bNormalCoordinate)

                processNormalCoordinate(ts);*/

        if(g_bSFac)

                processStructureFactor(ts);

}

 

void Interface_AfterAnalysis() {

        if(g_bRegionAnalysis)

                finalizeRegionAnalysis();

        if(g_bRaman)

                finalizeRaman();

        if(g_bPDF)

                finalizePDF();

/*      if(g_bNormalCoordinate)

                finalizeNormalCoordinate();*/

        if(g_bSFac)

                finalizeStructureFactor();

}

 

void Interface_DecomposeModes(int n, CxObArray *ccr_matrix) {

        normalModeAnalysis(n, ccr_matrix);

}

 

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

 

  Output: 

 

  mprintf( [Color,] ... ) 

 

#define GREY 8 

#define BLUE 9 

#define GREEN 10 

#define CYAN 11 

#define RED 12 

#define PINK 13 

#define YELLOW 14 

#define WHITE 15 

 

 

  A list of useful global variables: 

 

  g_bAdvanced2 

 

  g_fTimestepLength 

 

  g_iTrajSteps  // -1 means no information 

 

  g_fBoxX, g_fBoxY, g_fBoxZ  -  The cell vector in pm 

 

  g_oaMolecules              -  Array of all molecule kinds (members of type CMolecule) 

   

  g_oaSingleMolecules        -  Array of all molecules (members of type CSingleMolecule) 

 

 

 

                for (z=0;z<g_oaMolecules.GetSize();z++) 

                { 

                        m = (CMolecule*)g_oaMolecules[z]; 

                        if (m->m_bPseudo) 

                                continue; 

                        for (z2=0;z2<m->m_laSingleMolIndex.GetSize();z2++) 

                        { 

                                sm = (CSingleMolecule*)g_oaSingleMolecules[m->m_laSingleMolIndex[z2]]; 

                                for (z3=0;z3<m->m_baAtomIndex.GetSize();z3++) 

                                { 

                                        if ((!g_bSaveVirtAtoms) && (m->m_baAtomIndex[z3] == g_iVirtAtomType)) 

                                                continue; 

                                        for (z4=0;z4<((CxIntArray*)sm->m_oaAtomOffset[z3])->GetSize();z4++) 

                                                mfprintf(a,"  %s  %8.5f  %8.5f  %8.5f\n",((CAtom*)g_oaAtoms[m->m_baAtomIndex[z3]])->m_sName,m_vaCoords[((CxIntArray*)sm->m_oaAtomOffset[z3])->GetAt(z4)][0]/100.0f,m_vaCoords[((CxIntArray*)sm->m_oaAtomOffset[z3])->GetAt(z4)][1]/100.0f,m_vaCoords[((CxIntArray*)sm->m_oaAtomOffset[z3])->GetAt(z4)][2]/100.0f); 

                                } 

                        } 

                }