def myCalcs(self, D):
if self.args['vectors']: D.foldMovieToUC(self.args['vectors'])
self.countBins(D.frame_data, D.frame_seed)
if self.missedLocations:
data = {
'coords': self.missedLocations,
'atoms': ['N' for i in self.missedLocations]
}
xyz(
self.args['path'] + '/' + self.feed + '/' +
'gridMissedLocs.xyz', data)
# print(Regions)
# sys.stdout.write(repr(Regions))
# flag=''
# if self.filter_function:
# flag = '_filtered'
# xyz('%s/%s/movie_coords_mol%s_box%s%s_sim%s_%s.xyz'%(self.args['path'], self.feed,
# mol_num, self.args['box'],flag, ''.join(map(str,self.args['indep'])),
# '-'.join(self.args['bead'])), xyz_data)
outputDB(self.args['path'], [self.feed], self.args['type'],
{self.args['name']: self})
def myCalcs(self, D):
D.foldMovieToUC(self.args['vectors'])
D.averages = {self.feed: D.getFracGauche(self.args['vectors'])}
if self.args['name']:
outputDB(self.args['path'], [self.feed], self.args['type'],
{self.args['name']: D})
def myCalcs(self, D):
self.countBins(D.frame_data, D.frame_seed)
outputDB(self.args['path'], [self.feed], self.args['type'],
{self.args['name']: self})
for feed in feeds:
args['feeds'] = [feed]
data, gen_data = getFileData(**args)
nbox = len(data['rho'].averages[feed].keys())
try:
input_data = reader.read_fort4(args['path'] + '/' + feed +
'/1/fort.4')
except FileNotFoundError:
input_data = reader.read_fort4(args['path'] + '/' + feed +
'/1/old-fort4')
bias = newBias(data['N'].averages[feed],
input_data['UNIFORM_BIASING_POTENTIALS'],
gen_data[feed]['temperature'], args['impurityMols'],
args['impurityBoxes'])
# change data
input_data['UNIFORM_BIASING_POTENTIALS'] = bias
input_data['&mc_shared']['nstep'] = '%i' % args['nstep']
# iprint, iblock = iaverage(args['nstep'])
# input_data['&analysis']['iprint'] = '%i'%iprint
# input_data['&analysis']['iblock'] = '%i'%iblock
# write new files
for sim in gen_data[feed]['indepSims']:
input_data['&mc_shared']['seed'] = '%i' % sim
my_path = '%s/%s/%i' % (args['path'], feed, sim)
nextRun = findNextRun(my_path, args['type'])
new_file = '%s/fort.4.%s%i' % (my_path, args['type'], nextRun)
writer.write_fort4(input_data, new_file)
outputDB(args['path'], args['feeds'], args['type'], data)
outputGenDB(args['path'], args['feeds'], args['type'], gen_data)