MTK++ Latest version: 0.2.0

Functions
capActiveSite.cpp File Reference

Caps active site using a cutoff with NME/ACE residues. More...

#include "Utils/printHeader.h"
#include "Utils/vector3d.h"
#include "Utils/constants.h"
#include "Molecule/collection.h"
#include "Molecule/molecule.h"
#include "Molecule/submolecule.h"
#include "Molecule/atom.h"
#include "Molecule/bond.h"
#include "Molecule/torsion.h"
#include "Molecule/element.h"
#include "Molecule/stdLibrary.h"
#include "Molecule/stdFrag.h"
#include "Molecule/connections.h"
#include "Molecule/atomTyper.h"
#include "Molecule/metalCenter.h"
#include "Parsers/elementParser.h"
#include "Parsers/pdbParser.h"
#include "Parsers/molParser.h"
#include "Parsers/paramParser.h"
#include "Parsers/stdLibParser.h"
#include "Log/errorHandler.h"
#include "Parsers/commLineOptions.h"
#include "time.h"
#include <iostream>
#include <stdlib.h>
#include <stdio.h>
#include <errno.h>
#include <vector>
#include <map>
#include <algorithm>
Include dependency graph for capActiveSite.cpp:

Functions

int main (int argc, char *argv[])

Detailed Description

Caps active site using a cutoff with NME/ACE residues.

Author:
Martin B. Peters
Date:
2010/04/22 22:19:54
Revision:
1.6

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

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

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

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


Function Documentation

int main ( int  argc,
char *  argv[] 
)

References MTKpp::submolecule::addAtom(), MTKpp::molecule::addHydrogens(), MTKpp::collection::addMolecule(), MTKpp::collection::addParameters(), MTKpp::collection::addStdLibrary(), MTKpp::molecule::addSubMolecule(), commLineOptions::addUsage(), MTKpp::connections::assignDisulfideBonds(), MTKpp::atomTyper::atomTypeByLib(), MTKpp::submolecule::copy(), MTKpp::collection::delMolecule(), MTKpp::collection::determineMetalEnvironments(), MTKpp::vector3d::dist(), MTKpp::errorLogger, MTKpp::extName(), MTKpp::collection::findMetals(), MTKpp::submolecule::getAtomList(), MTKpp::molecule::getAtomList(), MTKpp::atom::getCoords(), MTKpp::elements::getElement(), MTKpp::atom::getElementSymbol(), commLineOptions::getFlag(), MTKpp::collection::getMetalCenters(), MTKpp::collection::getMolecule(), MTKpp::collection::getMoleculeList(), MTKpp::molecule::getMolId(), MTKpp::submolecule::getName(), MTKpp::molecule::getNumSubMolecules(), MTKpp::collection::getParameters(), MTKpp::submolecule::getParent(), MTKpp::atom::getParent(), MTKpp::collection::getStdLibrary(), MTKpp::molecule::getSubMolecule(), MTKpp::submolecule::getSubMolId(), commLineOptions::getValue(), MTKpp::collection::hasMetal(), MTKpp::INFO, MTKpp::submolecule::less(), 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::connections::run(), MTKpp::atom::setCoords(), MTKpp::atom::setElement(), MTKpp::atom::setFileID(), commLineOptions::setFlag(), MTKpp::atom::setName(), MTKpp::submolecule::setName(), commLineOptions::setOption(), MTKpp::errorHandler::setStream(), MTKpp::submolecule::setSubMolId(), MTKpp::errorHandler::throwError(), commLineOptions::usageOn(), and MTKpp::pdbParser::Write().

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