search

ywangd / mspms2

Automatically exported from code.google.com/p/mspms2
0 stars 1 forks source link

Add bond2mole, angle2mole, dih2mole, imp2mole, nbp2mole for checking molecular vacancy #44

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago 
So that we can skip the vacant molecules while doing loop14, loop13,
loop12, loop_nbp, bond, angle, dihedral, improper calculations.

Original issue reported on code.google.com by ywa...@gmail.com on 26 Mar 2008 at 12:29

GoogleCodeExporter commented 9 years ago 
While adding the new molecule, the isDih_unique, isImp_unique, isAngle_unique,
isBond_unique has also to be updated. This is a problem since they are 
initialized
using the entire list. Maybe we can change it to use the relative index within 
sample
molecule for each specie, like what we have done for excluding pairs.

Original comment by ywa...@gmail.com on 26 Mar 2008 at 1:41