ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

fix bug where floating point data was formatted as integer since the second column was assumed to be the type

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-03-19 18:20:31 -04:00
parent 03b63de588
commit 57e86346a6
1 changed files with 4 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
tools/python/pizza/dump.py
View File

@ -657,11 +657,14 @@ class dump:
atoms = snap.atoms atoms = snap.atoms
nvalues = len(atoms[0]) nvalues = len(atoms[0])
keys = dict()
for pair in self.names.items():
keys[pair[1]] = pair[0]
for i in range(snap.natoms): for i in range(snap.natoms):
if not snap.aselect[i]: continue if not snap.aselect[i]: continue
line = "" line = ""
for j in range(nvalues): for j in range(nvalues):
if (j < 2): if keys[j] == 'id' or keys[j] == 'type' or keys[j] == 'mol':
line += str(int(atoms[i][j])) + " " line += str(int(atoms[i][j])) + " "
else: else:
line += str(atoms[i][j]) + " " line += str(atoms[i][j]) + " "