From 33a6f3c60edc4e862274deae9b5be8a4ee6519fb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Wed, 19 Sep 2012 14:31:22 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8801
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp |  2 +-
 src/pair.cpp                               | 17 ++++++++++-------
 src/pair.h                                 |  2 +-
 3 files changed, 12 insertions(+), 9 deletions(-)

diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
index 76ae162f65..9f7ee72de8 100644
--- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
@@ -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);
         }
       }
     }
diff --git a/src/pair.cpp b/src/pair.cpp
index 90732b010a..3a81147f87 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -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;
 
diff --git a/src/pair.h b/src/pair.h
index ac8db364d5..b48b94e0e5 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -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);