#all_atom_residues = [atom.residue for atom in topology.atoms]
#all_atom_names = [atom.name for atom in topology.atoms]
for j in range(50):
model_data=np.loadtxt('H/cs_%d.txt'%j)
r = RestraintFile_cs()
all_atom_indices = [atom.index for atom in topology.atoms]
all_atom_residues = [atom.residue for atom in topology.atoms]
all_atom_names = [atom.name for atom in topology.atoms]
for i in range(Ind.shape[0]):
a1 = int(Ind[i])
restraint_index = restraint_data[i,0]
exp_chemical_shift = restraint_data[i,1]
model_chemical_shift = model_data[i]
r.add_line_cs(restraint_index, a1, topology, exp_chemical_shift, model_chemical_shift)
#print r
r.write('cs_H/ligand1_%d.cs_H'%j)
"[atom.index for atom in topology.atoms if (atom.residue.is_water and (atom.name == 'O'))]"
"""
#restraint_index atom_index1 res1 atom_name1 atom_index2 res2 atom_name2 distance(A)
0 38 SER3 H 21 LEU2 HA 3.000
1 38 SER3 H 40 SER3 HA 3.000
2 38 SER3 H 43 SER3 HB2 4.000
3 49 GLU4 H 40 SER3 HA 3.000
4 49 GLU4 H 43 SER3 HB2 4.000
