Examples with RosenbluthCBMC ffx.algorithms.mc.RosenbluthCBMC used on opensource projects

Example 1 with RosenbluthCBMC

use of ffx.algorithms.mc.RosenbluthCBMC in project ffx by mjschnie.

the class PhMD method tryCBMCStep.

private boolean tryCBMCStep(MultiResidue targetMulti) {
    if (CAUTIOUS) {
        throw new UnsupportedOperationException();
    }
    List<Residue> targets = new ArrayList<>();
    targets.add(targetMulti.getActive());
    // cost still scales with this, unfortunately
    int trialSetSize = 5;
    // irrelevant for manual step call
    int mcFrequency = 1;
    boolean writeSnapshots = false;
    System.setProperty("cbmc-type", "CHEAP");
    RosenbluthCBMC cbmc = new RosenbluthCBMC(mola, mola.getPotentialEnergy(), null, targets, mcFrequency, trialSetSize, writeSnapshots);
    boolean accepted = cbmc.cbmcStep();
    if (config.logTimings) {
        long took = System.nanoTime() - startTime;
        logger.info(String.format(" CBMC time: %1.3f", took * NS_TO_SEC));
    }
    return accepted;
}