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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/FORMAT/molFileFactory.h>
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/FORMAT/commandlineParser.h>
#include <BALL/KERNEL/molecule.h>
#include "version.h"
using namespace BALL;
using namespace std;
int main(int argc, char* argv[])
{
CommandlineParser parpars("PropertyPlotter", "plot molecule properties", VERSION, String(__DATE__), "Analysis");
parpars.registerMandatoryInputFile("i", "input file");
parpars.registerMandatoryStringParameter("p1", "name of property 1");
parpars.registerOptionalStringParameter("p2", "name of property 2");
parpars.registerFlag("quiet", "be quiet, i.e. do not print progress information");
parpars.registerOptionalOutputFile("o", "output png-/eps-file");
String man = "PropertyPlotter can be used to generate distribution- or scatter-plots of data contained in molecule property-tags.\n\nIn case you want to create a scatter-plot, specify the name of both property-tags to be used with '-p1' and '-p2'. If you want to generate a distribution plot, just specify '-p1'.\nThe output graphic will created by use of gnuplot, so make sure to have it installed and in your PATH environment variable.\n\nThe output of this tool is a plot in form of an eps or png-file (as chosen).";
parpars.setToolManual(man);
parpars.setSupportedFormats("i","mol2,sdf,drf");
parpars.setSupportedFormats("o","png,eps");
parpars.parse(argc, argv);
GenericMolFile* input = MolFileFactory::open(parpars.get("i"));
String filename1 = "properties.txt";
bool non_interactive = parpars.has("o");
if (non_interactive) File::createTemporaryFilename(filename1, ".txt");
ofstream data(filename1.c_str());
const String& nf = CommandlineParser::NOT_FOUND;
String propname1 = parpars.get("p1");
String propname2 = parpars.get("p2");
bool use_prop2 = (propname2!=nf);
bool quiet = (parpars.get("quiet")!=nf);
Size missing_prop1 = 0;
Size missing_prop2 = 0;
multimap<double, double> properties; // sort according to prop1
Size no_mols = 0;
for (Molecule* mol = input->read(); mol; delete mol, mol = input->read())
{
no_mols++;
if (!quiet && (no_mols%100) == 0)
{
Log.level(20)<<"\r"<<no_mols<<" molecule ...";
Log.flush();
}
if (mol->hasProperty(propname1))
{
if (!use_prop2)
{
properties.insert(make_pair(((String)mol->getProperty(propname1).toString()).toDouble(), 0));
}
else
{
if (mol->hasProperty(propname2))
{
properties.insert(make_pair(((String)mol->getProperty(propname1).toString()).toDouble(), ((String)mol->getProperty(propname2).toString()).toDouble()));
}
else
{
missing_prop2++;
}
}
}
else
{
missing_prop1++;
if (!mol->hasProperty(propname2))
{
missing_prop2++;
}
}
}
if (!use_prop2) // plot no. of occurences
{
double min_p1 = 1e20;
double max_p1 = -1e20;
for (multimap < double, double > ::iterator it = properties.begin(); it != properties.end(); it++)
{
if (it->first < min_p1) min_p1 = it->first;
if (it->first > max_p1) max_p1 = it->first;
}
double stepsize_p1 = (max_p1-min_p1+1)/100;
vector<Size> no_p1(100, 0);
for (multimap < double, double > ::iterator it = properties.begin(); it != properties.end(); it++)
{
Size bucket_id = (it->first-min_p1)/stepsize_p1;
if (bucket_id == 100) bucket_id = 99;
no_p1[bucket_id]++;
}
Size i = 0;
for (vector < Size > ::iterator it = no_p1.begin(); it != no_p1.end(); it++, i++)
{
data<<min_p1+i*stepsize_p1<<"\t"<<*it<<endl;
}
}
else // scatter-plot
{
for (multimap < double, double > ::iterator it = properties.begin(); it != properties.end(); it++)
{
data<<it->first<<"\t"<<it->second<<endl;
}
}
data.close();
if (!quiet)
{
Log.level(20)<<"\r read "<<no_mols<<" molecules."<<endl;
}
if (missing_prop1 > 0)
{
Log.level(20)<<"[Warning:] "<<missing_prop1<<" molecules did not contain a property named '"<<propname1<<"."<<endl;
}
if (missing_prop2 > 0)
{
Log.level(20)<<"[Warning:] "<<missing_prop2<<" molecules did not contain a property named '"<<propname2<<"."<<endl;
}
input->close();
delete input;
String output_filename = parpars.get("o");
String filename2 = "plot.txt";
if (non_interactive) File::createTemporaryFilename(filename2, ".txt");
ofstream plot(filename2.c_str());
plot << "unset key"<<endl;
plot<<"set xlabel \""<<propname1<<"\""<<endl;
if (non_interactive)
{
if (output_filename.hasSuffix(".eps"))
{
plot<<"set term postscript eps color enhanced"<<endl;
plot<<"set output \""<<output_filename<<"\""<<endl;
}
else if (output_filename.hasSuffix(".pdf"))
{
plot<<"set term pdf enhanced"<<endl;
}
else
{
plot<<"set term png enhanced size 1024, 650"<<endl;
plot<<"set output \""<<output_filename<<"\""<<endl;
}
}
if (!use_prop2)
{
plot<<"set ylabel \"no. of molecules\""<<endl;
plot<<"set style fill solid"<<endl;
plot << "plot \"" << filename1 << "\" w boxes linestyle 3"<<endl;
}
else
{
plot<<"set ylabel \""<<propname2<<"\""<<endl;
plot << "plot \"" << filename1 << "\" linestyle 25"<<endl;
}
plot.close();
String c = "gnuplot ";
if (!non_interactive) c += "-persist ";
c += String(" < ") + filename2;
system(c.c_str());
if (non_interactive)
{
File::remove(filename1);
File::remove(filename2);
}
}
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