-
Notifications
You must be signed in to change notification settings - Fork 0
/
greener.py
32 lines (24 loc) · 881 Bytes
/
greener.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
import torch
import matplotlib.pyplot as plt
from cgdms import interactions, dist_bin_centres, angle_bin_centres, dih_bin_centres, aas
data = torch.load("cgdms_params_ep45.pt", map_location="cpu")
dists = data["distances"]
angles = data["angles"]
dihedrals = data["dihedrals"]
def get_greener_potential(interaction):
index = interactions.index(interaction)
return dist_bin_centres[index], dists[index][1:-1]
def get_greener_angle(angle,aa):
index = aas.index(aa)
return angle_bin_centres, angles[angle ,index][1:-1]
def get_greener_dihedrals(angle,aa):
index = aas.index(aa)
return dih_bin_centres, dihedrals[angle ,index][1:-1],
interaction = "I_N_L_cent_other"
x, y = get_greener_potential(interaction)
x, y = get_greener_dihedrals(0, "V")
print(0,angle_bin_centres)
print(y)
plt.plot(x,y*1000)
plt.title(interaction)
plt.savefig("potentials.png")