import sys import math sys.path.append('../..') from MolecularSystem import System x = System(None) y = System(None) z = System(None) x.load_pdb('1KAW.pdb') y.load_pdb('1L1OA.pdb') z.load_pdb('1L1OB.pdb') x.res_list = [8, 14, 32, 34, 57, 59, 71, 77, 79, 101, 109] y.res_list = [25, 31, 41, 43, 53, 55, 63, 67, 69, 79, 84] z.res_list = [74, 80, 92, 94, 104, 106, 120, 126, 128, 141, 146] dsf = 0.2 for res_num1 in range(len(x.res_list)): sum1 = 0.0 sum2 = 0.0 sum3 = 0.0 for res_num2 in range(0, len(x.res_list)): #print x.ProteinList[0].residue_dict[x.res_list[res_num2]].res_number, x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom.atom_number #print y.ProteinList[0].residue_dict[y.res_list[res_num2]].res_number, y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom.atom_number #print z.ProteinList[0].residue_dict[z.res_list[res_num2]].res_number, z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom.atom_number #continue dist1 = x.ProteinList[0].residue_dict[ x.res_list[res_num1]].central_atom.dist( x.ProteinList[0].residue_dict[ x.res_list[res_num2]].central_atom) dist2 = y.ProteinList[0].residue_dict[ y.res_list[res_num1]].central_atom.dist(
import sys import math sys.path.append('../..') from MolecularSystem import System x = System(None) y = System(None) z = System(None) x.load_pdb('1KAW.pdb') y.load_pdb('1L1OA.pdb') z.load_pdb('1L1OB.pdb') x.res_list = [8,14,32,34,57,59,71,77,79,101,109] y.res_list = [25,31,41,43,53,55,63,67,69,79,84] z.res_list = [74,80,92,94,104,106,120,126,128,141,146] dsf = 0.2 for res_num1 in range(len(x.res_list)): sum1 = 0.0 sum2 = 0.0 sum3 = 0.0 for res_num2 in range(0,len(x.res_list)): #print x.ProteinList[0].residue_dict[x.res_list[res_num2]].res_number, x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom.atom_number #print y.ProteinList[0].residue_dict[y.res_list[res_num2]].res_number, y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom.atom_number #print z.ProteinList[0].residue_dict[z.res_list[res_num2]].res_number, z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom.atom_number #continue dist1 = x.ProteinList[0].residue_dict[x.res_list[res_num1]].central_atom.dist(x.ProteinList[0].residue_dict[x.res_list[res_num2]].central_atom) dist2 = y.ProteinList[0].residue_dict[y.res_list[res_num1]].central_atom.dist(y.ProteinList[0].residue_dict[y.res_list[res_num2]].central_atom) dist3 = z.ProteinList[0].residue_dict[z.res_list[res_num1]].central_atom.dist(z.ProteinList[0].residue_dict[z.res_list[res_num2]].central_atom) sum1 += dist1 sum2 += dist2 sum3 += dist3 #if res_num2 > res_num1: str = '%5s %5s %5.2f %5s %5s %5.2f %5s %5s %5.2f %2s %2s %2s'%(x.res_list[res_num1], x.res_list[res_num2], dist1*dsf,
import sys sys.path.append('../..') from MolecularSystem import System from BlissSuperimpose import superimpose x = System(None) y = System(None) x.load_pdb('atoms1.pdb') y.load_pdb('atoms2.pdb') superimpose([x,y]) x.save_pdb('atoms3.pdb') y.save_pdb('atoms4.pdb')