def _test_MyFunc(path):
import gmx
import numpy as np
devnull = '/dev/null'
rmsd = gmx.g_rms(stdout=devnull, stderr=devnull)
return rmsd(f=path, s='/afs/crc.nd.edu/user/c/cabdulwa/Public/Research/md/ww/folded/14.pdb', n='/afs/crc.nd.edu/user/c/cabdulwa/Public/Research/md/ww/ndx/gmx/14/System.ndx')
def rmsd(path):
import gmx
import os
prefix = '/afs/crc.nd.edu/user/c/cabdulwa/fax.git/max/tests'
struct = os.path.join(prefix, 'protein.pdb')
ndx = os.path.join(prefix, 'System.ndx')
devnull = '/dev/null'
fn = gmx.g_rms(stdout=devnull, stderr=devnull)
return fn(f=path, s=struct, n=ndx)
#!/usr/bin/env python
import gmx
results = gmx.g_rms('test.xtc', s='test.pdb', n='test.ndx')
print results
