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#include "Molmodel.h"
#include <iostream>
#include <exception>
using namespace SimTK;
int main() {
try {
CompoundSystem system;
SimbodyMatterSubsystem matter(system);
DecorationSubsystem decorations(system);
DuMMForceFieldSubsystem forceField(system);
forceField.loadAmber99Parameters();
Protein protein("SIMTK");
protein.assignBiotypes();
system.adoptCompound(protein);
for ( Compound::BondIndex bondIx(0);
bondIx < protein.getNumBonds();
++bondIx)
{
// set all bonds rigid
protein.setBondMobility(
BondMobility::Rigid,
bondIx);
}
// Show me a movie
Visualizer viz(system);
system.addEventReporter( new Visualizer::Reporter(viz, 0.020) );
// finalize multibody system
system.modelCompounds();
// Maintain a constant temperature
system.addEventHandler(new VelocityRescalingThermostat(
system, 293.15, 0.1));
// Instantiate simbody model
system.realizeTopology();
State state = system.getDefaultState();
// Relax the structure before dynamics run
LocalEnergyMinimizer::minimizeEnergy(system, state, 15.0);
// Simulate it.
VerletIntegrator integ(system);
TimeStepper ts(system, integ);
ts.initialize(state);
ts.stepTo(20.0);
return 0;
}
catch(const std::exception& e) {
std::cerr << "ERROR: " << e.what() << std::endl;
return 1;
}
catch(...) {
std::cerr << "ERROR: An unknown exception was raised" << std::endl;
return 1;
}
}
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