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:]
