import os
##############################################################################
# Code
##############################################################################
run_name = "run4"
data_path = os.getcwd() + "/data"
traj = md.load_trr(data_path + "/nvt-pr_" + run_name + ".trr", top=data_path + "/water-sol_" + run_name + ".gro")
print ("here is some info about the trajectory we are looking at:")
print traj
ws = WaterStats(traj, run_name)
cut_off = 0.5
for this_frame in range(ws.n_frames):
if str(this_frame) in ws.all_tthds:
pass
else:
tthds = []
for this_water in ws.water_inds:
tthds.extend(ws.make_tthd(this_water, cut_off, this_frame))
ws.all_tthds.create_dataset(str(this_frame), data=tthds)
# print len(tthds)
# print tthds[0][0]
# ws.all_tthds['1'][:]= tthds
ws.all_tthds.close()
import numpy as np
import os
##############################################################################
# Code
##############################################################################
run_name = 'run4'
data_path = os.getcwd() + '/data'
traj = md.load_trr(data_path + '/nvt-pr_' + run_name + '.trr',
top=data_path + '/water-sol_' + run_name + '.gro')
print('here is some info about the trajectory we are looking at:')
print traj
ws = WaterStats(traj, run_name)
cut_off = 0.5
for this_frame in range(ws.n_frames):
if str(this_frame) in ws.all_tthds:
pass
else:
tthds = []
for this_water in ws.water_inds:
tthds.extend(ws.make_tthd(this_water, cut_off, this_frame))
ws.all_tthds.create_dataset(str(this_frame), data=tthds)
# print len(tthds)
# print tthds[0][0]
#ws.all_tthds['1'][:]= tthds
ws.all_tthds.close()
