From e3e687f7b35e0caaacd42aabd678225ed86c41f0 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 22 Jan 2016 22:30:40 +0000
Subject: [PATCH] Added peratom keyword
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14470 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/VORONOI/compute_voronoi_atom.cpp | 17 ++++++++++++++++-
src/VORONOI/compute_voronoi_atom.h | 1 +
2 files changed, 17 insertions(+), 1 deletion(-)
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 305a98716d..2a4d65de1f 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -113,6 +113,12 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[iarg+1],"no") == 0) faces_flag = 0;
else error->all(FLERR,"Illegal compute voronoi/atom command");
iarg += 2;
+ } else if (strcmp(arg[iarg], "peratom") == 0) {
+ if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
+ if (strcmp(arg[iarg+1],"yes") == 0) peratom_flag = 1;
+ else if (strcmp(arg[iarg+1],"no") == 0) peratom_flag = 0;
+ else error->all(FLERR,"Illegal compute voronoi/atom command");
+ iarg += 2;
}
else error->all(FLERR,"Illegal compute voronoi/atom command");
}
@@ -137,6 +143,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
if (faces_flag) {
local_flag = 1;
size_local_cols = 3;
+ size_local_rows = 0;
nfacesmax = 0;
}
}
@@ -298,7 +305,7 @@ void ComputeVoronoi::buildCells()
}
// clear edge statistics
- for (i = 0; i < maxedge; ++i) edge[i]=0;
+ for (i = 0; i <= maxedge; ++i) edge[i]=0;
// initialize voro++ container
// preallocates 8 atoms per cell
@@ -606,6 +613,14 @@ void ComputeVoronoi::compute_vector()
/* ---------------------------------------------------------------------- */
+void ComputeVoronoi::compute_local()
+{
+ invoked_local = update->ntimestep;
+ if( invoked_peratom < invoked_local ) compute_peratom();
+}
+
+/* ---------------------------------------------------------------------- */
+
int ComputeVoronoi::pack_forward_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
{
diff --git a/src/VORONOI/compute_voronoi_atom.h b/src/VORONOI/compute_voronoi_atom.h
index 086b0e2936..7d23a611bd 100644
--- a/src/VORONOI/compute_voronoi_atom.h
+++ b/src/VORONOI/compute_voronoi_atom.h
@@ -32,6 +32,7 @@ class ComputeVoronoi : public Compute {
void init();
void compute_peratom();
void compute_vector();
+ void compute_local();
double memory_usage();
int pack_forward_comm(int, int *, double *, int, int *);
--
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