def step(sys, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") integrator = s.integrator() integrator.step()
def step(sys,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") integrator = s.integrator() integrator.step()
def run(sys, debug) : config.set_tempdir(sys) if debug: os.environ["PROTO_DEBUG"] = "TRUE" s=system.System(sys, "a") integrator = s.integrator() integrator.run()
def sol(sys, debug) : config.set_tempdir(sys) if debug: os.environ["PROTO_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() s.solvate() s.end_timestep()
def atomistic_step(sys, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") integrator = s.integrator() s.begin_timestep() integrator.atomistic_step() s.end_timestep()
def sol(sys, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") s.begin_timestep() s.solvate() s.end_timestep() print(sys)
def atomistic_step(sys,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") integrator = s.integrator() s.begin_timestep() integrator.atomistic_step() s.end_timestep()
def cg_step(sys,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") s._load_ts(s.current_timestep) integrator = s.integrator() s.begin_timestep() integrator.cg_step() s.end_timestep()
def cg_step(sys, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") s._load_ts(s.current_timestep) integrator = s.integrator() s.begin_timestep() integrator.cg_step() s.end_timestep()
def md(sys,sol,debug) : config.set_tempdir(sys) if debug: os.environ["PROTO_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() s.md(**sol) else: s.md() s.end_timestep()
def md(sys,sol,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) s.md(**sol) else: s.md() s.end_timestep()
def md(sys, sol, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) s.md(**sol) else: s.md() s.end_timestep()
def eq(sys, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) eq = s.equilibriate(**sol) print("eq: {}".format(eq)) else: s.equilibriate() s.end_timestep()
def eq(sys,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) eq = s.equilibriate(**sol) print("eq: {}".format(eq)) else: s.equilibriate() s.end_timestep()
def mneq(sys,sol,debug) : config.set_tempdir(sys) if debug: os.environ["PROTO_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() mn = s.minimize(**sol) eq = s.equilibriate(**mn) else: s.minimize() s.equilibriate() s.end_timestep()
def mneqmd(sys,sol,debug) : config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s=system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) mn = s.minimize(**sol) print("mn: {}".format(mn)) eq = s.equilibriate(**mn) print("eq: {}".format(eq)) s.md(**eq) else: s.minimize() s.equilibriate() s.md() s.en s.end_timestep()
def mneqmd(sys, sol, debug): config.set_tempdir(sys) if debug: os.environ["DMS_DEBUG"] = "TRUE" s = system.System(sys, "a") s.begin_timestep() if sol: sol = s.solvate() print("sol: {}".format(sol)) mn = s.minimize(**sol) print("mn: {}".format(mn)) eq = s.equilibriate(**mn) print("eq: {}".format(eq)) s.md(**eq) else: s.minimize() s.equilibriate() s.md() s.en s.end_timestep()