ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/applications/utilities/principalAxisCalculator
(Generate patch)

Comparing branches/development/src/applications/utilities/principalAxisCalculator (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1528 by gezelter, Fri Dec 17 20:11:05 2010 UTC

# Line 45 | Line 45 | Smass = 32.066
45   Omass = 15.999
46   Nmass = 14.007
47   Smass = 32.066
48 + Au1mass = 196.466569
49 + Au2mass =   0.5
50  
51   def usage():
52      print __doc__
# Line 97 | Line 99 | def findCOM():
99              myMass = Nmass
100          elif (atypes[i] == "S"):
101              myMass = Smass
102 +        elif (atypes[i] == "Au1"):
103 +            myMass = Au1mass
104 +        elif (atypes[i] == "Au2"):
105 +            myMass = Au2mass
106          else:
107              print "unknown atom type!"
108          
# Line 132 | Line 138 | def findMoments():
138              myMass = Nmass
139          elif (atypes[i] == "S"):
140              myMass = Smass
141 +        elif (atypes[i] == "Au1"):
142 +            myMass = Au1mass
143 +        elif (atypes[i] == "Au2"):
144 +            myMass = Au2mass
145          else:
146              print "unknown atom type!"
147  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines