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/* -------------------------------------------------------------------------- *
* SimTK Core: SimTK Molmodel *
* -------------------------------------------------------------------------- *
* This is part of the SimTK Core biosimulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2006-7 Stanford University and the Authors. *
* Authors: Christopher Bruns *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "SimTKmolmodel.h"
#include <iostream>
#include <vector>
using std::cout;
using std::endl;
using namespace SimTK;
using namespace std;
int main() {
CompoundSystem system;
SimbodyMatterSubsystem matter(system);
// DecorationSubsystem decorations(system);
DuMMForceFieldSubsystem dumm(system);
// ifstream tinkerStream("../../resources/tinker_amber99_clean.prm");
// dumm.populateFromTinkerParameterFile(tinkerStream);
// tinkerStream.close();
dumm.loadAmber99Parameters();
dumm.defineChargedAtomType(DuMM::ChargedAtomTypeIndex(5002), "Ethane C", DuMM::AtomClassIndex(1), 0.03);
dumm.defineChargedAtomType(DuMM::ChargedAtomTypeIndex(5003), "Ethane H", DuMM::AtomClassIndex(34), -0.01);
dumm.setBiotypeChargedAtomType(DuMM::ChargedAtomTypeIndex(5002), Biotype::EthaneC().getIndex());
dumm.setBiotypeChargedAtomType(DuMM::ChargedAtomTypeIndex(5003), Biotype::EthaneH().getIndex());
cout << "Default coordinates:" << endl;
std::vector<Ethane> ethanes;
for (int a = 0; a <= 13; a += 13) {
Ethane ethane;
cout << a << " degrees:" << endl;
ethane.setDefaultTorsionAngle(a * Deg2Rad);
ethane.writeDefaultPdb(cout);
cout << "END" << endl;
ethanes.push_back(ethane);
}
std::vector<Ethane>::iterator ethaneI;
for (ethaneI = ethanes.begin(); ethaneI != ethanes.end(); ++ethaneI)
{
system.adoptCompound(*ethaneI);
}
system.modelCompounds();
State state = system.realizeTopology();
RungeKuttaMersonIntegrator study(system);
study.initialize(state);
cout << "Simbody coordinates:" << endl;
for (ethaneI = ethanes.begin(); ethaneI != ethanes.end(); ++ethaneI)
{
MobilizedBodyIndex bodyId = ethaneI->getAtomMobilizedBodyIndex(ethaneI->getAtomIndex("C2"));
const MobilizedBody::Pin& pin = (MobilizedBody::Pin&) matter.getMobilizedBody(bodyId);
Real bodyQ = pin.getAngle(state) / Deg2Rad;
cout << "Measured torsion angle = " << ethaneI->calcDihedralAngle(study.getState(), "torsion") / Deg2Rad << " degrees" << endl;
cout << "Mobilizer angle = " << bodyQ << " degrees" << endl;
ethaneI->writePdb(study.getState(), cout);
cout << "END" << endl;
}
}
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