def run_molecules(ENGINE,
rang=5,
recur=100,
refine=False,
explore=True,
exportPdb=False,
xyzFrequency=500):
ENGINE.set_groups_as_molecules()
[
g.set_move_generator(
MoveGeneratorCollector(collection=[
TranslationGenerator(amplitude=0.2),
RotationGenerator(amplitude=2)
],
randomize=True)) for g in ENGINE.groups
]
# number of steps
nsteps = 20 * len(ENGINE.groups)
# set selector
gs = RecursiveGroupSelector(RandomSelector(ENGINE),
recur=recur,
refine=refine,
explore=explore)
ENGINE.set_group_selector(gs)
for stepIdx in range(rang):
LOGGER.info("Running 'molecules' mode step %i" % (stepIdx))
ENGINE.run(numberOfSteps=nsteps,
saveFrequency=nsteps,
xyzFrequency=xyzFrequency,
xyzPath="moleculeTraj.xyz",
restartPdb=None)
def normal_run():
LOGGER.force_log("info",
"normal selection %i started... DON'T INTERRUPT" %
numberOfSteps,
stdout=True,
file=False)
# load fresh engine
engine = create_engine()
# delete existing log files
normalLogs = [
fn for fn in next(os.walk("."))[2]
if ".log" in fn and normalSelLog in fn
]
[os.remove(l) for l in normalLogs]
# set log file name
LOGGER.set_log_file_basename(normalSelLog)
# set random group selector
engine.set_group_selector(RandomSelector(engine))
# run engine
engine.run(numberOfSteps=numberOfSteps,
saveFrequency=2 * numberOfSteps,
restartPdb=None)
LOGGER.force_log("info",
"normal selection finished",
stdout=True,
file=False)
def angles_HCH(ENGINE, rang=5, recur=10, refine=False, explore=True):
groups = []
for idx in range(0, ENGINE.pdb.numberOfAtoms, 13):
groups.append(np.array([idx + 1, idx + 2, idx + 3],
dtype=np.int32)) # H11-C1-H12
groups.append(np.array([idx + 4, idx + 5, idx + 6],
dtype=np.int32)) # H21-C2-H22
groups.append(np.array([idx + 7, idx + 8, idx + 9],
dtype=np.int32)) # H31-C3-H32
groups.append(np.array([idx + 10, idx + 11, idx + 12],
dtype=np.int32)) # H41-C4-H42
ENGINE.set_groups(groups)
[
g.set_move_generator(AngleAgitationGenerator(amplitude=5))
for g in ENGINE.groups
]
# set selector
if refine or explore:
gs = RecursiveGroupSelector(RandomSelector(ENGINE),
recur=recur,
refine=refine,
explore=explore)
ENGINE.set_group_selector(gs)
# number of steps
nsteps = recur * len(ENGINE.groups)
for stepIdx in range(rang):
LOGGER.info("Running 'angles_HCH' mode step %i" % (stepIdx))
ENGINE.run(numberOfSteps=nsteps, saveFrequency=nsteps)
def refine(ENGINE, nsteps=1000, rang=5):
# create group of single molecule
ENGINE.set_groups_as_molecules()
ENGINE.set_groups(ENGINE.groups[0])
# set move generator
[g.set_move_generator( MoveGeneratorCollector(collection=[TranslationGenerator(amplitude=2),RotationGenerator(amplitude=45)],randomize=True) ) for g in ENGINE.groups]
# set selector
recur = nsteps
gs = RecursiveGroupSelector(RandomSelector(ENGINE), recur=recur, refine=True, explore=False)
# run
for step in range(rang):
ENGINE.run(numberOfSteps=nsteps, saveFrequency=2*nsteps)
def atoms(ENGINE, rang=30, recur=20, refine=False, explore=True):
ENGINE.set_groups_as_atoms()
# set selector
if refine or explore:
gs = RecursiveGroupSelector(RandomSelector(ENGINE),
recur=recur,
refine=refine,
explore=explore)
ENGINE.set_group_selector(gs)
# number of steps
nsteps = recur * len(ENGINE.groups)
for stepIdx in range(rang):
LOGGER.info("Running 'atoms' mode step %i" % (stepIdx))
ENGINE.run(numberOfSteps=nsteps, saveFrequency=nsteps)
def run_atoms(ENGINE, rang=None, recur=None, xyzFrequency=500):
ENGINE.set_groups(None)
# set selector
if recur is None: recur = 10
ENGINE.set_group_selector(RandomSelector(ENGINE))
# number of steps
nsteps = recur * len(ENGINE.groups)
if rang is None: rang = 20
for stepIdx in range(rang):
LOGGER.info("Running 'atoms' mode step %i" % (stepIdx))
ENGINE.run(numberOfSteps=nsteps,
saveFrequency=nsteps,
xyzFrequency=xyzFrequency,
xyzPath="atomsTraj.xyz",
restartPdb=None)
def run_recurring_atoms(ENGINE,
rang=None,
recur=None,
explore=True,
refine=False,
xyzFrequency=500):
ENGINE.set_groups(None)
# set selector
if recur is None: recur = 10
gs = RecursiveGroupSelector(RandomSelector(ENGINE),
recur=recur,
refine=refine,
explore=explore)
ENGINE.set_group_selector(gs)
# number of steps
nsteps = recur * len(ENGINE.groups)
if rang is None: rang = 20
for stepIdx in range(rang):
LOGGER.info("Running 'explore' mode step %i" % (stepIdx))
if explore:
ENGINE.run(numberOfSteps=nsteps,
saveFrequency=nsteps,
xyzFrequency=xyzFrequency,
xyzPath="exploreTraj.xyz",
restartPdb=None)
elif refine:
ENGINE.run(numberOfSteps=nsteps,
saveFrequency=nsteps,
xyzFrequency=xyzFrequency,
xyzPath="refineTraj.xyz",
restartPdb=None)
else:
ENGINE.run(numberOfSteps=nsteps,
saveFrequency=nsteps,
xyzFrequency=xyzFrequency,
xyzPath="recurTraj.xyz",
restartPdb=None)
def atoms_type(ENGINE,
type='C',
rang=30,
recur=20,
refine=False,
explore=True):
allElements = ENGINE.allElements
groups = []
for idx, el in enumerate(allElements):
if el == type:
groups.append([idx])
ENGINE.set_groups(groups)
# set selector
if refine or explore:
gs = RecursiveGroupSelector(RandomSelector(ENGINE),
recur=recur,
refine=refine,
explore=explore)
ENGINE.set_group_selector(gs)
# number of steps
nsteps = recur * len(ENGINE.groups)
for stepIdx in range(rang):
LOGGER.info("Running 'atoms' mode step %i" % (stepIdx))
ENGINE.run(numberOfSteps=nsteps, saveFrequency=nsteps)
# set groups as all atoms
ENGINE.set_groups_as_atoms()
LOGGER.info("@%s Setting groups as atoms (%i)"%(fname, len(ENGINE.groups)))
# run all frames as a mixture system of all subframes
WM.run_dependant(nCycle=10000, firstNAccepted=1, numberOfSteps=100, subframesWeight=None, normalize=1, driftTolerance=1)
WM.run_dependant(nCycle=10000, firstNAccepted=1, numberOfSteps=100, subframesWeight=10, normalize=1, driftTolerance=1)
################################################################################
################## MOVE ALL ATOMS IN ALL FRAMES SYNCHRONOUSLY ##################
RECUR = 200
for sf in ENGINE.frames[multiframe]['frames_name']:
fname = os.path.join(multiframe, sf)
ENGINE.set_used_frame(fname)
# set groups as all atoms
ENGINE.set_groups_as_atoms()
# create recurring random selector to explore
gs = RecursiveGroupSelector(RandomSelector(ENGINE), recur=RECUR, refine=False, explore=True)
ENGINE.set_group_selector(gs)
LOGGER.info("@%s Setting groups as atoms (%i)"%(fname, len(ENGINE.groups)))
# run all frames as a mixture system of all subframes
WM.run_dependant(nCycle=10000, firstNAccepted=1, numberOfSteps=RECUR, saveFrequency=10, cycleTimeout=900)
################################################################################
################################ CALL plot.py ################################
os.system("%s %s"%(sys.executable, os.path.join(DIR_PATH, 'plot.py')))
def run_explore(recur=50, saveFreq=10000, ncores=1):
gs = RecursiveGroupSelector(RandomSelector(ENGINE), recur=recur, refine=False, explore=True)
ENGINE.set_group_selector(gs)
# number of steps
nsteps = recur*len(ENGINE.groups)
ENGINE.run(numberOfSteps=nsteps, saveFrequency=nsteps, ncores=ncores, restartPdb=None)