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

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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
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70
tools/python/pizza/cfg.py
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@ -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.
# cfg tool
@ -11,14 +11,14 @@
oneline = "Convert LAMMPS snapshots to AtomEye CFG format"
docstr = """
c = cfg(d) d = object containing atom coords (dump, data)
c = cfg(d) d = object containing atom coords (dump, data)
c.one() write all snapshots to tmp.cfg
c.one("new") write all snapshots to new.cfg
c.many() write snapshots to tmp0000.cfg, tmp0001.cfg, etc
c.many("new") write snapshots to new0000.cfg, new0001.cfg, etc
c.single(N) write snapshot for timestep N to tmp.cfg
c.single(N,"file") write snapshot for timestep N to file.cfg
c.single(N) write snapshot for timestep N to tmp.cfg
c.single(N,"file") write snapshot for timestep N to file.cfg
"""
# History
@ -46,7 +46,7 @@ class cfg:
def __init__(self,data):
self.data = data
# --------------------------------------------------------------------
def one(self,*args):
@ -68,16 +68,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
for atom in atoms:
itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen
@ -85,14 +85,14 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print time,
sys.stdout.flush()
n += 1
f.close()
print "\nwrote %d snapshots to %s in CFG format" % (n,file)
# --------------------------------------------------------------------
def many(self,*args):
@ -104,7 +104,7 @@ class cfg:
which,time,flag = self.data.iterator(flag)
if flag == -1: break
time,box,atoms,bonds,tris,lines = self.data.viz(which)
if n < 10:
file = root + "000" + str(n)
elif n < 100:
@ -112,7 +112,7 @@ class cfg:
elif n < 1000:
file = root + "0" + str(n)
else:
file = root + str(n)
file = root + str(n)
file += ".cfg"
f = open(file,"w")
@ -123,16 +123,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
for atom in atoms:
itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen
@ -140,14 +140,14 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
print time,
sys.stdout.flush()
f.close()
n += 1
print "\nwrote %s snapshots in CFG format" % n
# --------------------------------------------------------------------
def single(self,time,*args):
@ -166,16 +166,16 @@ class cfg:
print >>f,"Number of particles = %d " % len(atoms)
print >>f,"# Timestep %d \n#\nA = 1.0 Angstrom" % time
print >>f,"H0(1,1) = %20.10f A " % xlen
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(1,2) = 0.0 A "
print >>f,"H0(1,3) = 0.0 A "
print >>f,"H0(2,1) = 0.0 A "
print >>f,"H0(2,2) = %20.10f A " % ylen
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(2,3) = 0.0 A "
print >>f,"H0(3,1) = 0.0 A "
print >>f,"H0(3,2) = 0.0 A "
print >>f,"H0(3,3) = %20.10f A " % zlen
print >>f,"#"
for atom in atoms:
itype = int(atom[1])
xfrac = (atom[2]-box[0])/xlen
@ -183,5 +183,5 @@ class cfg:
zfrac = (atom[4]-box[2])/zlen
# print >>f,"1.0 %d %15.10f %15.10f %15.10f %15.10f %15.10f %15.10f " % (itype,xfrac,yfrac,zfrac,atom[5],atom[6],atom[7])
print >>f,"1.0 %d %15.10f %15.10f %15.10f 0.0 0.0 0.0 " % (itype,xfrac,yfrac,zfrac)
f.close()