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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: splitMMFFTestSuiteMolFiles.C,v 1.1.8.1 2007/03/25 21:32:22 oliver Exp $
//
// A small program for adding hydrogens to a PDB file (which usually comes
// without hydrogen information) and minimizing all hydrogens by means of a
// conjugate gradient minimizer.
#include <BALL/common.h>
#include <BALL/KERNEL/system.h>
#include <BALL/DATATYPE/string.h>
#include <BALL/SYSTEM/path.h>
#include <BALL/SYSTEM/fileSystem.h>
#include <BALL/FORMAT/lineBasedFile.h>
#include <BALL/SYSTEM/file.h>
using namespace std;
using namespace BALL;
int main(int argc, char** argv)
{
if (argc != 3)
{
Log.error() << "Usage: splitMMFFTestSuiteMolFiles <location of MMFF94_dative.mol2> <folder to write mol2 files>" << std::endl;
return 1;
}
vector<String> file_contents;
String file_name;
String dir = argv[2];
bool get_filename = false;
vector<String> file_names;
LineBasedFile infile(argv[1]);
while (infile.readLine())
{
if (infile.getLine().hasSuffix("MOLECULE"))
{
if (!file_contents.empty() && file_name != "")
{
File outfile(dir + FileSystem::PATH_SEPARATOR + file_name + ".mol2", std::ios::out);
vector<String>::iterator vit = file_contents.begin();
while (vit != file_contents.end())
{
outfile << *vit << std::endl;
vit++;
}
outfile.close();
}
file_contents.clear();
get_filename = true;
file_name = "";
file_contents.push_back(infile.getLine());
continue;
}
if (get_filename)
{
file_name = infile.getLine();
file_names.push_back(file_name);
Log.info() << "Found mol2 file for " << file_name << std::endl;
get_filename = false;
}
file_contents.push_back(infile.getLine());
}
File outfile(dir + FileSystem::PATH_SEPARATOR + "filenames.txt", std::ios::out);
vector<String>::iterator vit = file_names.begin();
while (vit != file_names.end())
{
outfile << *vit << std::endl;
vit++;
}
Log.info() << "Extracted " << file_names.size() << " files" << std::endl;
outfile.close();
return 0;
}
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