conv_xyz Namespace Reference

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

Variable Documentation

A

int conv_xyz.A = N//3

Definition at line 18 of file conv_xyz.py.

alist

list conv_xyz.alist = ['C']*7 + ['O'] + ['H']*7 + ['C','H','N','H'] + ['C']*4 + ['N','H','C'] + ['H']*4

Definition at line 5 of file conv_xyz.py.

au_2_ang

float conv_xyz.au_2_ang = 0.52918

Definition at line 6 of file conv_xyz.py.

df

conv_xyz.df = pd.read_csv(file, sep='\s+')

Definition at line 12 of file conv_xyz.py.

f

conv_xyz.f = open(out, 'w')

Definition at line 22 of file conv_xyz.py.

file

conv_xyz.file = sys.argv[1]

Definition at line 9 of file conv_xyz.py.

N

conv_xyz.N = len(xyz[0,:])

Definition at line 17 of file conv_xyz.py.

Nt

conv_xyz.Nt = len(t)

Definition at line 16 of file conv_xyz.py.

out

conv_xyz.out = sys.argv[2]

Definition at line 10 of file conv_xyz.py.

t

conv_xyz.t = df["t"]

Definition at line 13 of file conv_xyz.py.

xyz

float conv_xyz.xyz = df.filter(regex='I0x', axis=1).values

Definition at line 14 of file conv_xyz.py.