MTK++ Latest version: 0.2.0

Functions
mmE.cpp File Reference

Determines the MM energy of a pdb file. More...

#include "Utils/printHeader.h"
#include "Utils/vector3d.h"
#include "Log/errorHandler.h"
#include "Minimizers/lbfgs.h"
#include "Molecule/collection.h"
#include "Molecule/molecule.h"
#include "Molecule/atom.h"
#include "Molecule/bond.h"
#include "Molecule/atomTyper.h"
#include "Molecule/connections.h"
#include "Parsers/elementParser.h"
#include "Parsers/pdbParser.h"
#include "Parsers/paramParser.h"
#include "Parsers/stdLibParser.h"
#include "Parsers/commLineOptions.h"
#include "MM/amber.h"
#include "time.h"
#include <iostream>
#include <stdlib.h>
#include <math.h>
#include <cmath>
#include <stdio.h>
#include <vector>
Include dependency graph for mmE.cpp:

Functions

int main (int argc, char *argv[])

Detailed Description

Determines the MM energy of a pdb file.

Author:
Martin B. Peters
Date:
2010/04/22 22:19:54
Revision:
1.9

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

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[] 
)

START & END TIME

References MTKpp::collection::addParameters(), MTKpp::collection::addStdLibrary(), commLineOptions::addUsage(), MTKpp::atomTyper::atomTypeByLib(), MTKpp::baseName(), MTKpp::mmPotential::calcEnergy(), MTKpp::mmPotential::calcForces(), MTKpp::double2String(), MTKpp::errorLogger, MTKpp::collection::getAngleParams(), MTKpp::mmPotential::getAngleParams(), MTKpp::collection::getAngles(), MTKpp::mmPotential::getAngles(), commLineOptions::getArgc(), commLineOptions::getArgv(), MTKpp::collection::getAtomSymbols(), MTKpp::collection::getAtomTypes(), MTKpp::collection::getBondParams(), MTKpp::mmPotential::getBondParams(), MTKpp::collection::getBonds(), MTKpp::mmPotential::getBonds(), MTKpp::mmPotential::getCharges(), MTKpp::mmPotential::getCharTypes(), MTKpp::collection::getCoordinates(), MTKpp::mmPotential::getCoords(), MTKpp::mmPotential::getExcluded(), MTKpp::mmPotential::getExcluded14(), MTKpp::collection::getExcluded14Atoms(), MTKpp::collection::getExcludedAtoms(), commLineOptions::getFlag(), MTKpp::mmPotential::getGradients(), MTKpp::mmPotential::getGradNorm(), MTKpp::mmPotential::getImproperParams(), MTKpp::mmPotential::getImpropers(), MTKpp::mmPotential::getIntTypes(), MTKpp::collection::getLJParams(), MTKpp::collection::getMMCharges(), MTKpp::collection::getMMImpropers(), MTKpp::collection::getMMTorsions(), MTKpp::collection::getNumAngles(), MTKpp::collection::getNumAtoms(), MTKpp::collection::getNumberSubMolecules(), MTKpp::collection::getNumBonds(), MTKpp::mmPotential::getNumExcluded(), MTKpp::mmPotential::getNumExcluded14(), MTKpp::collection::getNumExcluded14Atoms(), MTKpp::collection::getNumExcludedAtoms(), MTKpp::collection::getNumMMImpropers(), MTKpp::collection::getNumMMTorsions(), MTKpp::collection::getNumUniqueAtomTypes(), MTKpp::collection::getParameters(), MTKpp::mmPotential::getR12Params(), MTKpp::mmPotential::getR6Params(), MTKpp::collection::getStdLibrary(), MTKpp::mmPotential::getSymbols(), MTKpp::mmPotential::getTorsionParams(), MTKpp::mmPotential::getTorsions(), MTKpp::mmPotential::getTotalEnergy(), commLineOptions::getValue(), MTKpp::INFO, MTKpp::int2String(), MTKpp::lbfgs_(), MTKpp::MESSAGE, MTKpp::MTK_ERROR, commLineOptions::noUsage(), MTKpp::collection::pElements, MTKpp::mmPotential::printEnergy(), MTKpp::mmPotential::printEnergy2(), MTKpp::printHeader(), commLineOptions::printUsage(), commLineOptions::processCommandArgs(), MTKpp::elementParser::Read(), MTKpp::pdbParser::Read(), MTKpp::paramParser::Read(), MTKpp::stdLibParser::Read(), MTKpp::mmPotential::resetGMatrix(), MTKpp::connections::run(), MTKpp::collection::setCoordinates(), MTKpp::mmPotential::setExcludedSize(), commLineOptions::setFlag(), MTKpp::mmPotential::setNonHGradsToZero(), MTKpp::mmPotential::setNumAngles(), MTKpp::mmPotential::setNumAtoms(), MTKpp::mmPotential::setNumBonds(), MTKpp::mmPotential::setNumImpropers(), MTKpp::mmPotential::setNumResidues(), MTKpp::mmPotential::setNumTorsions(), MTKpp::mmPotential::setNumTypes(), commLineOptions::setOption(), MTKpp::mmPotential::setPotential(), MTKpp::errorHandler::setStream(), MTKpp::errorHandler::throwError(), commLineOptions::usageOn(), and MTKpp::pdbParser::Write().

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