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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8801 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-09-19 14:31:22 +00:00
parent a7996eef64
commit 33a6f3c60e
3 changed files with 12 additions and 9 deletions
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17
src/pair.cpp
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@ -755,11 +755,9 @@ void Pair::ev_tally4(int i, int j, int k, int m, double evdwl,
}
/* ----------------------------------------------------------------------
NOTE: this is older version of ev tally for TIP4P
NOTE: delete this when all pair TIP4P derivatives have been updated
tally ecoul and virial into each of n atoms in list
called by TIP4P potential, newton_pair is always on
changes v values by dividing by n
used to be called by TIP4P potential, newton_pair is always on
per-atom case changes v values by dividing them by n
------------------------------------------------------------------------- */
void Pair::ev_tally_list(int n, int *list, double ecoul, double *v)
@ -805,12 +803,17 @@ void Pair::ev_tally_list(int n, int *list, double ecoul, double *v)
}
/* ----------------------------------------------------------------------
tally ecoul and virial into each of atoms in list, list length set by key
tally ecoul and virial into each of atoms in list
called by TIP4P potential, newton_pair is always on
weight assignments by alpha, so contribution is all to O atom as alpha -> 0.0
key = 0 if neither atom = water O
key = 1 if first atom = water O
key = 2 if second atom = water O
key = 3 if both atoms = water O
------------------------------------------------------------------------- */
void Pair::ev_tally_list(double ecoul, int *list, double *v,
double alpha, int key)
void Pair::ev_tally_tip4p(int key, int *list, double *v,
double ecoul, double alpha)
{
int i,j;