def writeToFile(self,filename,includeOrgHeader=False): HEADER = [\ 'HEADER p3d-modified'+self.filename,\ 'REMARK p3d V.'+str(version),\ 'REMARK ---*--- please cite Fufezan & Specht 2009 BMC Bioinformatics 10:258 ---*---',\ 'REMARK'\ ] dump = open(filename, 'w') # wrting header for headline in HEADER: dump.write(headline+'\n') if includeOrgHeader == True: for entry in self.header: dump.write(entry) # --*-- NMR Structure ? --*-- if self.stats['model'] > 1: current_model = None for atom in self.atoms: if atom.model != current_model: if current_model != None: dump.write('ENDMDL') current_model = atom.model dump.write('MODEL '+str(current_model)) dump.write(atom.output()+'\n') else: for atom in self.atoms: dump.write(atom.output()+'\n') dump.write('END') dump.close() return
def writeToFile(self, filename, includeOrgHeader=False): HEADER = [\ 'HEADER p3d-modified'+self.filename,\ 'REMARK p3d V.'+str(version),\ 'REMARK ---*--- please cite Fufezan & Specht 2009 BMC Bioinformatics 10:258 ---*---',\ 'REMARK'\ ] dump = open(filename, 'w') # wrting header for headline in HEADER: dump.write(headline + '\n') if includeOrgHeader == True: for entry in self.header: dump.write(entry) # --*-- NMR Structure ? --*-- if self.stats['model'] > 1: current_model = None for atom in self.atoms: if atom.model != current_model: if current_model != None: dump.write('ENDMDL') current_model = atom.model dump.write('MODEL ' + str(current_model)) dump.write(atom.output() + '\n') else: for atom in self.atoms: dump.write(atom.output() + '\n') dump.write('END') dump.close() return
def generatePDBoutput(self): HEADER = [\ 'HEADER p3d-modified'+self.filename,\ 'REMARK p3d V.'+str(version),\ 'REMARK ---*--- please cite Fufezan & Specht 2009 BMC Bioinformatics 10:258 ---*---',\ 'REMARK'\ ] HEADER += self.leftOvers[:self.atomInfoIndex] for atom in self.atoms: HEADER.append('{0: <76}\n'.format(atom.output())) return HEADER+self.leftOvers[self.atomInfoIndex:]
def generatePDBoutput(self): HEADER = [\ 'HEADER p3d-modified'+self.filename,\ 'REMARK p3d V.'+str(version),\ 'REMARK ---*--- please cite Fufezan & Specht 2009 BMC Bioinformatics 10:258 ---*---',\ 'REMARK'\ ] HEADER += self.leftOvers[:self.atomInfoIndex] for atom in self.atoms: HEADER.append('{0: <76}\n'.format(atom.output())) return HEADER + self.leftOvers[self.atomInfoIndex:]