MTK++ Latest version: 0.2.0

Functions
superimposer.cpp File Reference

Superimpose functions. More...

#include "Utils/printHeader.h"
#include "Utils/vector3d.h"
#include "Utils/constants.h"
#include "Molecule/collection.h"
#include "Molecule/molecule.h"
#include "Molecule/torsion.h"
#include "Molecule/element.h"
#include "Molecule/superimpose.h"
#include "Molecule/parameters.h"
#include "Molecule/stdLibrary.h"
#include "Molecule/atomTyper.h"
#include "Molecule/connections.h"
#include "Parsers/elementParser.h"
#include "Parsers/molParser.h"
#include "Parsers/sdfParser.h"
#include "Parsers/pdbParser.h"
#include "Parsers/StringManip.h"
#include "Parsers/paramParser.h"
#include "Parsers/stdLibParser.h"
#include "Parsers/inputParser.h"
#include "time.h"
#include "Parsers/commLineOptions.h"
#include <iostream>
#include <stdlib.h>
#include <stdio.h>
#include <vector>
#include <map>
#include <algorithm>
Include dependency graph for superimposer.cpp:

Functions

int main (int argc, char **argv)
 Superimpose functions.

Detailed Description

Superimpose functions.

Author:
Martin B. Peters
Date:
2010/04/22 22:19:54
Revision:
1.8

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

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

Copyright (C) 2005-2007 (see AUTHORS file for a list of contributors)

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


Function Documentation

int main ( int  argc,
char **  argv 
)

Superimpose functions.

Parameters:
argc
argv
Returns:
success

References MTKpp::collection::addMolecule(), MTKpp::collection::addParameters(), MTKpp::molecule::addProperty(), MTKpp::collection::addStdLibrary(), commLineOptions::addUsage(), MTKpp::connections::assignAngles(), MTKpp::connections::assignBonds(), MTKpp::connections::assignStdBondsAngles(), MTKpp::connections::assignTorsions(), MTKpp::atomTyper::atomTypeByLib(), MTKpp::baseName(), MTKpp::BIGNUM, MTKpp::superimpose::calculateRMSD(), MTKpp::collection::delMolecule(), MTKpp::double2String(), MTKpp::errorLogger, MTKpp::extName(), MTKpp::superimpose::fit(), MTKpp::molecule::getCoordinates(), commLineOptions::getFlag(), MTKpp::collection::getLastAddedMolecule(), MTKpp::collection::getMolecule(), MTKpp::collection::getMoleculeList(), MTKpp::molecule::getName(), MTKpp::molecule::getNumAtoms(), MTKpp::collection::getNumberMolecules(), MTKpp::collection::getParameters(), MTKpp::collection::getStdLibrary(), commLineOptions::getValue(), MTKpp::superimpose::initializeCorrespondences(), MTKpp::int2String(), MTKpp::MESSAGE, MTKpp::superimpose::minRMSD(), MTKpp::MTK_ERROR, commLineOptions::noUsage(), MTKpp::collection::pElements, MTKpp::printHeader(), commLineOptions::printUsage(), commLineOptions::processCommandArgs(), MTKpp::molParser::Read(), MTKpp::elementParser::Read(), MTKpp::pdbParser::Read(), MTKpp::paramParser::Read(), MTKpp::stdLibParser::Read(), MTKpp::sdfParser::Read(), MTKpp::readInputFile(), MTKpp::sdfParser::ReadMolecule(), MTKpp::molecule::removeHydrogens(), MTKpp::superimpose::rmsd(), MTKpp::superimpose::rmsdNoFit(), commLineOptions::setFlag(), commLineOptions::setOption(), MTKpp::errorHandler::setStream(), MTKpp::splitString(), MTKpp::stripString(), MTKpp::errorHandler::throwError(), MTKpp::pdbParser::updateMolCoords(), commLineOptions::usageOn(), MTKpp::molParser::Write(), MTKpp::pdbParser::Write(), and MTKpp::sdfParser::Write().

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