From 3ec5b8356436d05880a6582d74a993bc412c7bbe Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 2 Nov 2007 20:57:15 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1121
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/fix_ave_time.cpp |  7 +++++++
 src/modify.cpp       | 47 +++++++++++++++++++++++++++++++++++---------
 src/modify.h         |  4 ++++
 src/verlet.cpp       |  1 -
 4 files changed, 49 insertions(+), 10 deletions(-)

diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index b9c30341be..bdf4b708e3 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -199,6 +199,13 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
 
   if (nvalid < update->ntimestep)
     error->all("Fix ave/time cannot be started on this timestep");
+
+  // must set timestep for all computes that store invocation times
+  // since don't know a priori which are invoked by this fix
+  // once in end_of_step() can just set timestep for ones actually invoked
+
+  for (int i = 0; i < modify->ncompute; i++)
+    if (modify->compute[i]->timeflag) modify->compute[i]->add_step(nvalid);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/modify.cpp b/src/modify.cpp
index e188685f2a..eaf82d90a1 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -72,6 +72,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
 
   end_of_step_every = NULL;
 
+  list_timeflag = NULL;
+
   nfix_restart_global = 0;
   id_restart_global = style_restart_global = state_restart_global = NULL;
   nfix_restart_peratom = 0;
@@ -108,6 +110,8 @@ Modify::~Modify()
 
   delete [] end_of_step_every;
 
+  delete [] list_timeflag;
+
   restart_deallocate();
 
   // delete all computes
@@ -153,8 +157,12 @@ void Modify::init()
   list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
   list_init(MIN_ENERGY,n_min_energy,list_min_energy);
 
+  // create list of computes that store invocation times
+
+  list_init_compute();
+
   // init each compute
-  // notify relevant computes they may be called on this timestep
+  // for computes that store invocation times, add initial step to their list
 
   for (i = 0; i < ncompute; i++) {
     compute[i]->init();
@@ -573,25 +581,28 @@ int Modify::find_compute(char *id)
 }
 
 /* ----------------------------------------------------------------------
-   clear the invoked flag of computes that stores their next invocation
-   called by classes that are invoking computes
+   loop over computes that store invocation times
+   clear their invoked flag
+   called by classes that invoke computes
 ------------------------------------------------------------------------- */
 
 void Modify::clearstep_compute()
 {
-  for (int icompute = 0; icompute < ncompute; icompute++)
-    if (compute[icompute]->timeflag) compute[icompute]->invoked = 0;
+  for (int icompute = 0; icompute < n_timeflag; icompute++)
+    compute[list_timeflag[icompute]]->invoked = 0;
 }
 
 /* ----------------------------------------------------------------------
-   schedule the next invocation of computes that were invoked
-   called by classes that invoked computes to schedule the next invocation
+   loop over computes that store invocation times
+   if it was invoked, schedule the next invocation
+   called by classes that invoke computes
 ------------------------------------------------------------------------- */
 
 void Modify::addstep_compute(int ntimestep)
 {
-  for (int icompute = 0; icompute < ncompute; icompute++)
-    if (compute[icompute]->invoked) compute[icompute]->add_step(ntimestep);
+  for (int icompute = 0; icompute < n_timeflag; icompute++)
+    if (compute[list_timeflag[icompute]]->invoked)
+      compute[list_timeflag[icompute]]->add_step(ntimestep);
 }
 
 /* ----------------------------------------------------------------------
@@ -823,6 +834,24 @@ void Modify::list_init_thermo_energy(int mask, int &n, int *&list)
     if (fmask[i] & mask && fix[i]->thermo_energy) list[n++] = i;
 }
 
+/* ----------------------------------------------------------------------
+   create list of compute indices for computes which store invocation times
+------------------------------------------------------------------------- */
+
+void Modify::list_init_compute()
+{
+  delete [] list_timeflag;
+
+  n_timeflag = 0;
+  for (int i = 0; i < ncompute; i++)
+    if (compute[i]->timeflag) n_timeflag++;
+  list_timeflag = new int[n_timeflag];
+
+  n_timeflag = 0;
+  for (int i = 0; i < ncompute; i++)
+    if (compute[i]->timeflag) list_timeflag[n_timeflag++] = i;
+}
+
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory from all fixes
 ------------------------------------------------------------------------- */
diff --git a/src/modify.h b/src/modify.h
index 66fbe47786..d228552c7b 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -86,6 +86,9 @@ class Modify : protected Pointers {
 
   int *end_of_step_every;
 
+  int n_timeflag;            // list of computes that store time invocation
+  int *list_timeflag;
+
   int nfix_restart_global;
   char **id_restart_global;
   char **style_restart_global;
@@ -98,6 +101,7 @@ class Modify : protected Pointers {
   void list_init(int, int &, int *&);
   void list_init_end_of_step(int, int &, int *&);
   void list_init_thermo_energy(int, int &, int *&);
+  void list_init_compute();
 };
 
 }
diff --git a/src/verlet.cpp b/src/verlet.cpp
index c31109a243..664340659d 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -184,7 +184,6 @@ void Verlet::iterate(int n)
     // force computations
 
     ev_set(ntimestep);
-    ///printf("AAA %d %d %d\n",ntimestep,eflag,vflag);
     force_clear(vflag);
 
     timer->stamp();