Consistency with amber nacl tutorial; added docstring
#!/usr/bin/env python
-#
-# aux_functions.py
-#
-# This Python module define an auxilliary function used during the WESTPA
-# simulation. This function informs WESTPA how to load atomic coordinate data
-# from GROMACS trajectory files.
import numpy
def coord_loader(fieldname, coord_filename, segment, single_point=False):
@@ -19,10 +13,11 @@ def coord_loader(fieldname, coord_filename, segment, single_point=False):
(should always be false)
"""
# Load coordinates
- n_frames = 6
+ n_frames = 51
n_atoms = 2
coord = numpy.loadtxt(coord_filename, dtype = numpy.float32)
coord = numpy.reshape(coord, (n_frames, n_atoms, 3))
# Save to hdf5
segment.data[fieldname] = coord
+
