conv_xyz.py File Reference

Go to the source code of this file.

Namespaces
namespace	conv_xyz

Variables
list	conv_xyz.alist = ['C']*7 + ['O'] + ['H']*7 + ['C','H','N','H'] + ['C']*4 + ['N','H','C'] + ['H']*4
float	conv_xyz.au_2_ang = 0.52918
	conv_xyz.file = sys.argv[1]
	conv_xyz.out = sys.argv[2]
	conv_xyz.df = pd.read_csv(file, sep='\s+')
	conv_xyz.t = df["t"]
	conv_xyz.xyz = df.filter(regex='I0x', axis=1).values
	conv_xyz.Nt = len(t)
	conv_xyz.N = len(xyz[0,:])
int	conv_xyz.A = N//3
	conv_xyz.f = open(out, 'w')