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/* -------------------------------------------------------------------------- *
* SimTK Molmodel installation test program (without Visualizer) *
* -------------------------------------------------------------------------- *
* Run this program to verify that Molmodel has been installed properly. This *
* requires that Simbody is also installed. However, we do not use the *
* Visualizer here in case you don't have that available. To test for *
* complete functionality run MolmodelInstallTest instead. *
* *
* Authors: Michael Sherman *
* -------------------------------------------------------------------------- */
#include "Molmodel.h"
#include <iostream>
#include <exception>
using namespace SimTK;
int main() {
try {
std::clog <<
"MolmodelInstallTestNoViz: you should see a pdb file of a small protein\n"
" sent to stdout.\n";
// molecule-specialized simbody System
CompoundSystem system;
SimbodyMatterSubsystem matter(system);
DecorationSubsystem decorations(system);
// molecular force field
DuMMForceFieldSubsystem forceField(system);
forceField.loadAmber99Parameters();
// Create a five-residue protein. Neutral end caps are automatically
// added unless you suppress them. This is
// (Ace-) Ser-Ile-Met-Thr-Lys (-Nac).
Protein protein("SIMTK");
protein.assignBiotypes();
system.adoptCompound(protein);
// finalize mapping of atoms to bodies
system.modelCompounds();
// Generate a pdb frame every 100fs.
system.addEventReporter(new PeriodicPdbWriter(system, std::cout, 0.100));
// Maintain a constant temperature. (This isn't a very good
// thermostat -- consider NoseHooverThermostat instead.)
system.addEventHandler(new VelocityRescalingThermostat(
system, 293.15, 0.1));
// Instantiate simbody model and get default state
State state = system.realizeTopology();
// 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(1.0); // 1ps (10 frame)
std::clog << "MolmodelInstallTestNoViz: done.\n";
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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