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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2651 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-03-16 22:54:10 +00:00
parent d9a1f42d41
commit f223b4951e
1 changed files with 17 additions and 4 deletions
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21
tools/python/pizza/dump.py
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@ -30,6 +30,8 @@ time = d.next() read next snapshot from dump files
d.map(1,"id",3,"x") assign names to atom columns (1-N) d.map(1,"id",3,"x") assign names to atom columns (1-N)
not needed if dump file is self-describing
d.tselect.all() select all timesteps d.tselect.all() select all timesteps
d.tselect.one(N) select only timestep N d.tselect.one(N) select only timestep N
d.tselect.none() deselect all timesteps d.tselect.none() deselect all timesteps
@ -246,10 +248,12 @@ class dump:
self.tselect.all() self.tselect.all()
# set default names for atom columns # set default names for atom columns if file wasn't self-describing
if len(self.snaps) == 0: if len(self.snaps) == 0:
print "no column assignments made" print "no column assignments made"
elif len(self.names):
print "column assignments made from self-describing file"
elif self.snaps[0].atoms == None: elif self.snaps[0].atoms == None:
print "no column assignments made" print "no column assignments made"
elif len(self.snaps[0].atoms[0]) == 5: elif len(self.snaps[0].atoms[0]) == 5:
@ -263,7 +267,9 @@ class dump:
# if snapshots are scaled, unscale them # if snapshots are scaled, unscale them
if not self.names.has_key("x"): if (not self.names.has_key("x")) or \
(not self.names.has_key("y")) or \
(not self.names.has_key("z")):
print "no unscaling could be performed" print "no unscaling could be performed"
elif self.nsnaps > 0: elif self.nsnaps > 0:
if self.scaled(self.nsnaps-1): self.unscale() if self.scaled(self.nsnaps-1): self.unscale()
@ -312,12 +318,13 @@ class dump:
# -------------------------------------------------------------------- # --------------------------------------------------------------------
# read a single snapshot from file f # read a single snapshot from file f
# return snapshot or 0 if failed # return snapshot or 0 if failed
# assign column names if not already done and file is self-describing
def read_snapshot(self,f): def read_snapshot(self,f):
try: try:
snap = Snap() snap = Snap()
item = f.readline() item = f.readline()
snap.time = int(f.readline()) snap.time = int(f.readline().split()[0]) # just grab 1st field
item = f.readline() item = f.readline()
snap.natoms = int(f.readline()) snap.natoms = int(f.readline())
@ -332,6 +339,12 @@ class dump:
snap.zlo,snap.zhi = float(words[0]),float(words[1]) snap.zlo,snap.zhi = float(words[0]),float(words[1])
item = f.readline() item = f.readline()
if len(self.names) == 0:
words = item.split()[2:]
if len(words):
for i in range(len(words)):
self.names[words[i]] = i
if snap.natoms: if snap.natoms:
words = f.readline().split() words = f.readline().split()
ncol = len(words) ncol = len(words)