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  • Committer: Package Import Robot
  • Author(s): Daniel Leidert
  • Date: 2015-05-10 11:28:34 UTC
  • mfrom: (1.1.10)
  • Revision ID: package-import@ubuntu.com-20150510112834-7376w30r5uor41vf
Tags: 150205-1
* New upstream release.
* debian/control (Standards-Version): Bumped to 3.9.6.
* debian/copyright: Updated.

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src/pdf.cpp
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    TRAVIS - Trajectory Analyzer and Visualizer
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    http://www.travis-analyzer.de/
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    Copyright (c) 2009-2014 Martin Brehm
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                  2012-2014 Martin Thomas
 
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    Copyright (c) 2009-2015 Martin Brehm
 
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                  2012-2015 Martin Thomas
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    This file written by Martin Thomas.
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#include "maintools.h"
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#include "xobarray.h"
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#include "xvector3.h"
 
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#include "xstring.h"
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#define BUF_SIZE 1024
 
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//#define BUF_SIZE 1024
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static CxVector3 g_normalVector;
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static CxVector3 g_fixPoint;
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static CxObArray g_pdfObserv;
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CPDF::CPDF(int showMol) {
 
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//      char buf[256];
 
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        CxString buf;
 
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        m_iShowMol = showMol;
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        _showAtomGes = 0;
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                        mprintf("    Which atom(s) to take from OM %s (e.g. \"C1,C3-5,H\", \"*\"=all)? [#2] ",((CMolecule*)g_oaMolecules[m_iShowMol])->m_sName);
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                        inpprintf("! Which atom(s) to take from OM %s (e.g. \"C1,C3-5,H\", \"*\"=all)? [#2]\n",((CMolecule*)g_oaMolecules[m_iShowMol])->m_sName);
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                        char buf[256];
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                        myget(buf);
 
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                        myget(&buf);
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                        if(strlen(buf) == 0) {
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                                if(!_ag->ParseAtoms((CMolecule *)g_oaMolecules[m_iShowMol], "#2")) {
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                                        eprintf("Weird error.\n");
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}
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void CPDF::finalize() {
 
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        CxString filename;
 
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        mprintf("    %.0f bin entries, %.0f out of bin range (%.2f percent).\n", _df->m_fBinEntries, _df->m_fSkipEntries, ZeroDivide(_df->m_fSkipEntries, _df->m_fBinEntries + _df->m_fSkipEntries) * 100.0f);
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        _df->CalcMeanSD();
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        mprintf("    Mean value: %10G pm    Standard deviation: %10G pm\n", _df->m_fMean, _df->m_fSD);
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        mprintf("    Scaling Density Profile to uniform density...\n");
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        _df->MultiplyBin((g_normalVector[0] * g_normalVector[0] * g_fBoxX + g_normalVector[1] * g_normalVector[1] * g_fBoxY + g_normalVector[2] * g_normalVector[2] * g_fBoxZ) * m_iResolution / (_maxDist-_minDist) / g_iSteps / ((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex.GetSize() / _showAtomGes);
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        char filename[BUF_SIZE];
 
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/*      char filename[BUF_SIZE];
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#ifdef TARGET_WINDOWS
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        _snprintf(filename, BUF_SIZE, "dprof_%s.csv", m_sName);
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        snprintf(filename, BUF_SIZE, "dprof_%s.csv", m_sName);
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#else
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        sprintf(filename, "dprof_%s.csv", m_sName);
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#endif
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        mprintf("    Saving density profile as \"%s\"...\n", filename);
 
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#endif*/
 
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        filename.sprintf("dprof_%s.csv", m_sName);
 
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        mprintf("    Saving density profile as \"%s\"...\n", (const char*)filename);
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        _df->Write("", filename, "", true);
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#ifdef TARGET_WINDOWS
 
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/*#ifdef TARGET_WINDOWS
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        _snprintf(filename, BUF_SIZE, "dprof_%s.agr", m_sName);
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#elif defined TARGET_LINUX
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        snprintf(filename, BUF_SIZE, "dprof_%s.agr", m_sName);
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#else
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        sprintf(filename, "dprof_%s.agr", m_sName);
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#endif
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        mprintf("    Saving density profile AGR as \"%s\"...\n", filename);
 
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#endif*/
 
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        filename.sprintf("dprof_%s.agr", m_sName);
 
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        mprintf("    Saving density profile AGR as \"%s\"...\n", (const char*)filename);
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        _df->WriteAgr("", filename, "", m_sName, true);
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}
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void CPDF::buildAtomList(CSingleMolecule *sm, CxIntArray *array) {
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        int i, j;
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        }
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}
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void CPDF::addToDF(float value) {
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        _df->AddToBin(value);
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}
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void CPDF::buildName() {
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        char tmp[BUF_SIZE];
 
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//      char tmp[BUF_SIZE];
 
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        CxString tmp;
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        // Check for overflow is missing!!!
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        tmp[0] = 0;
 
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/*      tmp[0] = 0;
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        if(m_iDeriv != 0) {
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                sprintf(tmp, "deriv%d_", m_iDeriv);
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        }
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        strcat(tmp, "[");
 
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        strcat(tmp, ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName);
 
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        strcat(tmp, "_");
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        strcat(tmp, _ag->m_sName);
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        strcat(tmp, "]");
 
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        strcat(tmp, "]");*/
 
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        tmp.sprintf("");
 
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        if(m_iDeriv != 0) {
 
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                tmp.sprintf("deriv%d_", m_iDeriv);
 
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        }
 
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        tmp.strcat("[");
 
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        tmp.strcat(((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName);
 
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        tmp.strcat("_");
 
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        tmp.strcat(_ag->m_sName);
 
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        tmp.strcat("]");
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        try { m_sShortName = new char[1]; } catch(...) { m_sShortName = NULL; }
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        if(m_sShortName == NULL) NewException((double)sizeof(char), __FILE__, __LINE__, __PRETTY_FUNCTION__);
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CPDFObservation::CPDFObservation() {
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        int i;
 
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        CxString buf, buf2;
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        m_pConditions = NULL;
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        m_bTimeDev = false;
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        m_bOthers = true;
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        if(g_oaMolecules.GetSize() > 1) {
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                char buf[BUF_SIZE], buf2[BUF_SIZE];
 
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/*              char buf[BUF_SIZE], buf2[BUF_SIZE];
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                size_t remaining = BUF_SIZE;
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#ifdef TARGET_WINDOWS
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                remaining -= snprintf(buf, remaining, "    Which molecule should be observed (");
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#else
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                remaining -= sprintf(buf, "    Which molecule should be observed (");
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#endif
 
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#endif*/
 
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                buf.sprintf("    Which molecule should be observed (");
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                for(i = 0; i < g_oaMolecules.GetSize(); i++) {
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                        if(remaining < 1)
 
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/*                      if(remaining < 1)
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                                break;
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#ifdef TARGET_WINDOWS
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#endif
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                        strncat(buf, buf2, remaining - 1);
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                        remaining -= length;
 
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                        remaining -= length;*/
 
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                        buf2.sprintf("%s=%d", ((CMolecule *)g_oaMolecules[i])->m_sName, i+1);
 
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                        buf.strcat(buf2);
 
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                        if(i < g_oaMolecules.GetSize() - 1) {
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#ifdef TARGET_WINDOWS
 
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/*#ifdef TARGET_WINDOWS
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                                length = _snprintf(buf2, remaining, ", ");
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#elif defined TARGET_LINUX
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                                length = snprintf(buf2, remaining, ", ");
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#endif
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                                strncat(buf, buf2, remaining - 1);
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                                remaining -= length;
 
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                                remaining -= length;*/
 
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                                buf2.sprintf(", ");
 
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                                buf.strcat(buf2);
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                        }
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                }
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                strncat(buf, ")? ", remaining - 1);
 
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//              strncat(buf, ")? ", remaining - 1);
 
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                buf.strcat(")? ");
 
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                m_iShowMol = AskRangeInteger_ND(buf, 1, g_oaMolecules.GetSize()) - 1;
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        } else {
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                m_iShowMol = 0;