hybrid.cpp File Reference

Determines the hybridizations of a molecule in a pdb file. More...

#include "Utils/printHeader.h"
#include "Molecule/collection.h"
#include "Molecule/molecule.h"
#include "Molecule/element.h"
#include "Molecule/connections.h"
#include "Utils/vector3d.h"
#include "Utils/constants.h"
#include "Parsers/elementParser.h"
#include "Parsers/pdbParser.h"
#include "Parsers/molParser.h"
#include "Parsers/mol2Parser.h"
#include "Parsers/commLineOptions.h"
#include "Log/errorHandler.h"
#include <iostream>
#include <stdlib.h>
#include <stdio.h>
#include <vector>
#include <map>
#include <algorithm>

Include dependency graph for hybrid.cpp:

Functions
int	main (int argc, char **argv)
	Determines hybridizations, bond orders, and formal charges of a small molecule pdb file.

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Detailed Description

Determines the hybridizations of a molecule in a pdb file.

Author:

Martin B. Peters

Date:

2010/04/22 22:19:54

Revision:

1.8

----------------------------------------------------------------------------

MTK++ - C++ package of modeling libraries.

Copyright (C) 2005-2006 (see AUTHORS file for a list of contributors)

----------------------------------------------------------------------------

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Function Documentation

int main	(	int	argc,
		char **	argv
	)

Determines hybridizations, bond orders, and formal charges of a small molecule pdb file.

Parameters:

argc
argv

Returns:

success

References MTKpp::molecule::addHydrogens(), commLineOptions::addUsage(), MTKpp::connections::assignAngles(), MTKpp::connections::assignBonds(), MTKpp::connections::assignImpropers(), MTKpp::connections::assignTorsions(), MTKpp::molecule::determineHybridizations(), MTKpp::molecule::determineRings(), MTKpp::errorLogger, MTKpp::extName(), commLineOptions::getFlag(), MTKpp::collection::getMolecule(), commLineOptions::getValue(), MTKpp::int2String(), MTKpp::molecule::kekulizeRings(), commLineOptions::noUsage(), MTKpp::collection::pElements, MTKpp::printHeader(), commLineOptions::printUsage(), commLineOptions::processCommandArgs(), MTKpp::elementParser::Read(), MTKpp::pdbParser::Read(), commLineOptions::setFlag(), MTKpp::molecule::setInSolution(), commLineOptions::setOption(), MTKpp::errorHandler::setStream(), MTKpp::errorHandler::throwError(), commLineOptions::usageOn(), MTKpp::mol2Parser::Write(), MTKpp::molParser::Write(), and MTKpp::pdbParser::Write().