jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

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

This commit is contained in:
sjplimp 2012-09-19 14:31:22 +00:00
parent a7996eef64
commit 33a6f3c60e
3 changed files with 12 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
View File

@ -406,7 +406,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (evflag) ev_tally_list(ecoul,vlist,v,alpha,key);
if (evflag) ev_tally_tip4p(key,vlist,v,ecoul,alpha);
}
}
}

17
src/pair.cpp
View File

@ -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;

2
src/pair.h
View File

@ -173,7 +173,7 @@ class Pair : protected Pointers {
void ev_tally4(int, int, int, int, double,
double *, double *, double *, double *, double *, double *);
void ev_tally_list(int, int *, double, double *);
void ev_tally_list(double, int *, double *, double, int);
void ev_tally_tip4p(int, int *, double *, double, double);
void v_tally2(int, int, double, double *);
void v_tally_tensor(int, int, int, int,
double, double, double, double, double, double);