serialPeptideDocker.py

import time
import sys
import peptideDocker
import atomicDomino

parameterFileName = sys.argv[1]

startTime = time.time()

p = peptideDocker.PeptideDocker(parameterFileName)

p.createModel()

p.loadHelpers()

p.initDof()

p.addForceFieldRestraints()
p.setInitialPositions()
p.addClosePairNonBondedRestraints()

d = atomicDomino.AtomicDomino(p.getModel(), p.getProtein(), parameterFileName)

d.loadDominoHelpers()

d.createSubsets()
d.writeVisualization()
p.logTime("Created subsets")
p.addCompleteNonBondedRestraints()

p.logTime("Added complete nonbonded restraints")


# p.addExcludedVolume()
p.logTime("Setup")

p.runMolecularDynamics()

p.logTime("Run MD")

p.runAllCg()

p.logTime("Run CG")

d.createGrid()

d.discretizeNativeProtein()

particleNameList = d.getDominoParticleNames()

flexibleAtoms = p.getFlexibleAtoms()

d.readMdTrajectory(particleNameList, flexibleAtoms)

d.readCgTrajectories(particleNameList, flexibleAtoms)

p.logTime("Read Trajectory")

d.createParticleStatesTable()

p.logTime("create particle states table")

d.createAllSubsetAssignments()

p.logTime("Create Leaf assignments")

d.createSampler()

d.runDomino()

p.logTime("Ran Domino")

p.writeOutput()

p.outputTimes()

d.writeOutput(flexibleAtoms, startTime)