def load_S2_predictions(self, expS2File):
self.simulations = {}
self.S2 = {}
starttime = time.time()
messageTemplate = "loading S2 predictions [{:3d}/{:3d}], ETA: {:4.1f} sec."
message = messageTemplate.format(0, len(self.simNames), 0)
sys.stdout.write(message)
sys.stdout.flush()
for n, simName in enumerate(self.simNames):
self.simulations[simName] = md2nmr.md2nmr(self.runName,
path=self.simPath+'/'+simName,
rerun=self.rerunMD2NMR, verbose=False)
self.simulations[simName].compute_order_parameters()
self.S2[simName] = self.simulations[simName].NHcorrelations[0].S2
eta = (time.time() - starttime) / (n+1) * (len(self.simNames) - n+1)
backspace = len(message) * '\b'
message = messageTemplate.format(n+1, len(self.simNames), eta)
sys.stdout.write(backspace + message)
sys.stdout.flush()
sys.stdout.write('\n')
# load experimental data
simName = self.simulations.keys()[0]
self.S2resids = self.simulations[simName].resids
self.S2resnames = self.simulations[simName].resnames
self.simulations[simName].NHcorrelations[0].read_exp_S2(expS2File,
self.S2resids, self.S2resnames)
self.S2exp = self.simulations[simName].NHcorrelations[0].S2_exp
if proc != 0:
comm.send(work, dest=proc, tag=123)
else:
mywork = work
# receive work from root
if rank != root:
work = comm.recv(source=0, tag=123)
else:
work = mywork
# report work
for proc in range(numprocs):
if rank == proc:
for w in work:
print rank, w
#print ""
sys.stdout.flush()
comm.Barrier()
# do work
for simName in work:
simulations[simName] = md2nmr.md2nmr(runName, path=simPath+'/'+simName, rerun=rerun, verbose=False)
simulations[simName].compute_order_parameters()
print "Process {} done.".format(rank)
# 'amber99sbnmr1-ildn',
# 'charmm22star',
# 'charmm27',
# 'oplsaa',
# 'gromos54a7']
print "Creating simulation objects"
simulations = {}
for ff in forcefields:
for index in indices:
simName = "{:s}_2IL6_{:d}".format(ff, index)
print simName
simulations[simName] = md2nmr.md2nmr(runName,
path=simPath + '/' + simName,
rerun=rerun,
verbose=False)
print ""
print "Loading Data into simulation objects"
S2 = {}
for simName in simulations.keys():
print simName
simulations[simName].compute_order_parameters()
S2[simName] = simulations[simName].NHcorrelations[0].S2
# load experimental data
resids = simulations[simName].resids
resnames = simulations[simName].resnames
simulations[simName].NHcorrelations[0].read_exp_S2(expDatFile, resids,