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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5712 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-02-22 22:32:28 +00:00
parent 46104f1588
commit 49b72ac36e
8 changed files with 162 additions and 49 deletions
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10
tools/eff/lmp2radii.py
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@ -11,9 +11,9 @@ Version: August 2009
Extracts the electron radii from a lammps trajectory dump of style custom:
dump 1 all custom period dump_file id type x y z spin radius ...
dump 1 all custom period dump_file id type q spin eradius x y z...
NOTE: The radius must be the 6th column per trajectory entry in the dump file
NOTE: The radius must be the 5th column per trajectory entry in the dump file
"""
@ -45,7 +45,7 @@ def makeradii(infile):
tmp=open("atoms",'r')
atoms=int(tmp.readlines()[1].split()[0])
tmp.close()
os.system("rm -rf frames atoms")
os.system("rm -rf frames atoms lines")
arry=numpy.zeros((atoms,frames),dtype=float)
framecnt=0
header=9
@ -59,8 +59,8 @@ def makeradii(infile):
elif (i >= lo) and (i < hi):
lparse=line.split()
id=int(lparse[0])
r=float(lparse[6])
if (r!=0):
r=float(lparse[4])
if (r!=0.0):
arry[id-1][framecnt]=r
if (framecnt==0): ecount+=1
if (i==lo+1):