get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components

This commit is contained in:
Axel Kohlmeyer
2019-09-19 07:34:27 -04:00
parent df3fad3b49
commit c26c8aca4f
6 changed files with 197 additions and 197 deletions

View File

@ -3,7 +3,7 @@
#
# Copyright (2005) Sandia Corporation. Under the terms of Contract
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
# certain rights in this software. This software is distributed under
# certain rights in this software. This software is distributed under
# the GNU General Public License.
# pdb tool
@ -22,7 +22,7 @@ p = pdbfile("3CRO",d) read in single PDB file with snapshot data
if only one 4-char file specified and it is not found,
it will be downloaded from http://www.rcsb.org as 3CRO.pdb
d arg is object with atom coordinates (dump, data)
p.one() write all output as one big PDB file to tmp.pdb
p.one("mine") write to mine.pdb
p.many() write one PDB file per snapshot: tmp0000.pdb, ...
@ -36,7 +36,7 @@ p.single(N,"new") write as new.pdb
if one file in str arg and d: one new PDB file per snapshot
using input PDB file as template
multiple input PDB files with a d is not allowed
index,time,flag = p.iterator(0)
index,time,flag = p.iterator(1)
@ -87,7 +87,7 @@ class pdbfile:
# flist = full list of all PDB input file names
# append .pdb if needed
if filestr:
list = filestr.split()
flist = []
@ -107,7 +107,7 @@ class pdbfile:
raise StandardError, "no input PDB file(s)"
# grab PDB file from http://rcsb.org if not a local file
if len(self.files) == 1 and len(self.files[0]) == 8:
try:
open(self.files[0],'r').close()
@ -117,7 +117,7 @@ class pdbfile:
urllib.urlretrieve(fetchstr,self.files[0])
if self.data and len(self.files): self.read_template(self.files[0])
# --------------------------------------------------------------------
# write a single large PDB file for concatenating all input data or files
# if data exists:
@ -135,7 +135,7 @@ class pdbfile:
f = open(file,'w')
# use template PDB file with each snapshot
if self.data:
n = flag = 0
while 1:
@ -153,7 +153,7 @@ class pdbfile:
print >>f,"END"
print file,
sys.stdout.flush()
f.close()
print "\nwrote %d datasets to %s in PDB format" % (n,file)
@ -189,7 +189,7 @@ class pdbfile:
f = open(file,'w')
self.convert(f,which)
f.close()
print time,
sys.stdout.flush()
n += 1
@ -206,13 +206,13 @@ class pdbfile:
else:
file = root + str(n)
file += ".pdb"
f = open(file,'w')
f.write(open(infile,'r').read())
f.close()
print file,
sys.stdout.flush()
n += 1
print "\nwrote %d datasets to %s*.pdb in PDB format" % (n,root)
@ -239,7 +239,7 @@ class pdbfile:
self.convert(f,which)
else:
f.write(open(self.files[time],'r').read())
f.close()
# --------------------------------------------------------------------
@ -258,8 +258,8 @@ class pdbfile:
# --------------------------------------------------------------------
# read a PDB file and store ATOM lines
def read_template(self,file):
def read_template(self,file):
lines = open(file,'r').readlines()
self.atomlines = {}
for line in lines: