Python getRestrainedParticles示例

示例#1

文件： peptideDocker.py 项目： apolitis/imp

    def addExcludedVolumeRestraints(self):

        restrainedParticles = atomicDominoUtilities.getRestrainedParticles(self.protein, self.model, self.namesToParticles)
        lsc = IMP.container.ListSingletonContainer(restrainedParticles)

        evr = IMP.core.ExcludedVolumeRestraint(lsc, 1, 1)
        self.model.add_restraint(evr)

示例#2

文件： atomicDomino.py 项目： andreyto/imp-fork-proddl

    def initializeParticleStatesTable(self):

        dominoPst = IMP.domino.ParticleStatesTable()
        restrainedParticles = atomicDominoUtilities.getRestrainedParticles(self.protein, self.model, self.namesToParticles)

        for p in restrainedParticles:

            xyzD = IMP.core.XYZ.decorate_particle(p)
            xyz = IMP.core.XYZ(p).get_coordinates()
            xyzStates = IMP.domino.XYZStates([xyz])
            dominoPst.set_particle_states(p, xyzStates)

        self.dominoPst = dominoPst