#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