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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("EvenSplit", "generate splits w/ equal property range", VERSION, String(__DATE__), "Preparation");
parpars.registerMandatoryInputFile("i", "input file");
parpars.registerMandatoryOutputFile("o1", "output file 1");
parpars.registerMandatoryOutputFile("o2", "output file 2");
parpars.registerOptionalStringParameter("prop", "property name", "binding_free_energy");
parpars.registerOptionalIntegerParameter("n", "max. number of compounds to use from input file");
parpars.registerOptionalIntegerParameter("k", "extract each k'th compound to 2nd output file", 2);
parpars.registerOptionalIntegerParameter("offset", "offset; extract each (i+offset)%k == 0 to 2nd output file");
String man = "This tool splits a molecule file into two subsets in such a way that each of them convers an equal range of a property. The property with respect to which this is to be done should be specified with '-prop'.";
parpars.setToolManual(man);
parpars.setSupportedFormats("i","mol2,sdf,drf");
parpars.setSupportedFormats("o1","mol2,sdf,drf");
parpars.setSupportedFormats("o2","mol2,sdf,drf");
parpars.parse(argc, argv);
GenericMolFile* input = MolFileFactory::open(parpars.get("i"), ios::in);
GenericMolFile* output1 = MolFileFactory::open(parpars.get("o1"), ios::out, input);
GenericMolFile* output2 = MolFileFactory::open(parpars.get("o2"), ios::out, input);
String s = parpars.get("offset");
int offset = 0;
if (s != CommandlineParser::NOT_FOUND) offset = s.toInt();
bool use_max = 0;
int max = 0;
s = parpars.get("n");
if (s != CommandlineParser::NOT_FOUND)
{
max = s.toInt();
if (max > 0) use_max = 1;
}
int k = 2;
s = parpars.get("k");
if (s != CommandlineParser::NOT_FOUND) k = s.toInt();
String property = parpars.get("prop");
multimap<double, Molecule*> prop_to_id;
Size missing_prop = 0;
//Size no_written = 0;
for (Molecule* mol = input->read(); mol; mol = input->read())
{
if (mol->hasProperty(property))
{
String p = mol->getProperty(property).toString();
prop_to_id.insert(make_pair(p.toDouble(), mol));
}
else missing_prop++;
}
int i = 1;
Size no_o1 = 0;
Size no_o2 = 0;
for (multimap < double, Molecule* > ::iterator it = prop_to_id.begin();
it!=prop_to_id.end(); it++, i++)
{
if (use_max && i > max)
{
delete it->second;
continue;
}
if ((i+offset)%k == 0)
{
*output2 << *it->second;
no_o2++;
}
else
{
*output1 << *it->second;
no_o1++;
}
delete it->second;
}
if (missing_prop > 0)
{
Log<<"[Warning:]"<<missing_prop<<" molecules in the input file did not contain the desired property and were ignored."<<endl;
}
Log<<"Wrote "<<no_o1<<" molecules to file '"<<parpars.get("o1")<<"' and "<<no_o2<<" molecules to file '"<<parpars.get("o2")<<"'."<<endl;
input->close();
output1->close();
output2->close();
delete input;
delete output1;
delete output2;
}
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