From 3267b345904e6968a06be32a26cf1ca4cead9658 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 26 Oct 2016 09:29:27 -0400
Subject: [PATCH] simplify short neighbor list implementation. remove unneeded
class member
---
src/MANYBODY/pair_sw.cpp | 13 ++++++-------
src/MANYBODY/pair_sw.h | 3 +--
src/MANYBODY/pair_tersoff.cpp | 13 ++++++-------
src/MANYBODY/pair_tersoff.h | 3 +--
src/MANYBODY/pair_vashishta.cpp | 17 ++++++++---------
src/MANYBODY/pair_vashishta.h | 3 +--
src/MANYBODY/pair_vashishta_table.cpp | 8 ++++----
7 files changed, 27 insertions(+), 33 deletions(-)
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 171486b8a1..6542eb4edf 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -52,8 +52,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp)
elem2param = NULL;
map = NULL;
- sizeshort = 10;
- numshort = 0;
+ maxshort = 10;
neighshort = NULL;
}
@@ -122,7 +121,7 @@ void PairSW::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
- numshort = 0;
+ int numshort = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -135,9 +134,9 @@ void PairSW::compute(int eflag, int vflag)
if (rsq < cutshortsq) {
neighshort[numshort++] = j;
- if (numshort > sizeshort) {
- sizeshort += sizeshort/2;
- memory->grow(neighshort,sizeshort,"pair:neighshort");
+ if (numshort > maxshort) {
+ maxshort += maxshort/2;
+ memory->grow(neighshort,maxshort,"pair:neighshort");
}
}
@@ -223,7 +222,7 @@ void PairSW::allocate()
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
- memory->create(neighshort,sizeshort,"pair:neighshort");
+ memory->create(neighshort,maxshort,"pair:neighshort");
map = new int[n+1];
}
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 32dbb0ab8a..8d921a26e8 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -55,8 +55,7 @@ class PairSW : public Pair {
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
- int sizeshort; // size of short neighbor list array
- int numshort; // current count of neighbors in short list
+ int maxshort; // size of short neighbor list array
int *neighshort; // short neighbor list array
virtual void allocate();
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index e2a6349110..18953d17ff 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -53,8 +53,7 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp)
elem2param = NULL;
map = NULL;
- sizeshort = 10;
- numshort = 0;
+ maxshort = 10;
neighshort = NULL;
}
@@ -124,7 +123,7 @@ void PairTersoff::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
- numshort = 0;
+ int numshort = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -137,9 +136,9 @@ void PairTersoff::compute(int eflag, int vflag)
if (rsq < cutshortsq) {
neighshort[numshort++] = j;
- if (numshort > sizeshort) {
- sizeshort += sizeshort/2;
- memory->grow(neighshort,sizeshort,"pair:neighshort");
+ if (numshort > maxshort) {
+ maxshort += maxshort/2;
+ memory->grow(neighshort,maxshort,"pair:neighshort");
}
}
@@ -262,7 +261,7 @@ void PairTersoff::allocate()
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
- memory->create(neighshort,sizeshort,"pair:neighshort");
+ memory->create(neighshort,maxshort,"pair:neighshort");
map = new int[n+1];
}
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index c69bbbfae4..f44d9f3c5d 100644
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -59,8 +59,7 @@ class PairTersoff : public Pair {
int nelements; // # of unique elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
- int sizeshort; // size of short neighbor list array
- int numshort; // current count of neighbors in short list
+ int maxshort; // size of short neighbor list array
int *neighshort; // short neighbor list array
virtual void allocate();
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index ea62229477..8ff95afd1d 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -54,8 +54,7 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp)
map = NULL;
r0max = 0.0;
- sizeshort = 10;
- numshort = 0;
+ maxshort = 10;
neighshort = NULL;
}
@@ -122,7 +121,7 @@ void PairVashishta::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
- numshort = 0;
+ int numshort = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -135,9 +134,9 @@ void PairVashishta::compute(int eflag, int vflag)
if (rsq < cutshortsq) {
neighshort[numshort++] = j;
- if (numshort > sizeshort) {
- sizeshort += sizeshort/2;
- memory->grow(neighshort,sizeshort,"pair:neighshort");
+ if (numshort > maxshort) {
+ maxshort += maxshort/2;
+ memory->grow(neighshort,maxshort,"pair:neighshort");
}
}
@@ -154,7 +153,7 @@ void PairVashishta::compute(int eflag, int vflag)
jtype = map[type[j]];
ijparam = elem2param[itype][jtype][jtype];
- if (rsq > params[ijparam].cutsq) continue;
+ if (rsq >= params[ijparam].cutsq) continue;
twobody(¶ms[ijparam],rsq,fpair,eflag,evdwl);
@@ -206,7 +205,7 @@ void PairVashishta::compute(int eflag, int vflag)
f[k][1] += fk[1];
f[k][2] += fk[2];
- if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+ if (evflag) ev_tally3(i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
}
}
}
@@ -223,7 +222,7 @@ void PairVashishta::allocate()
memory->create(setflag,n+1,n+1,"pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
- memory->create(neighshort,sizeshort,"pair:neighshort");
+ memory->create(neighshort,maxshort,"pair:neighshort");
map = new int[n+1];
}
diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h
index b6884f6265..b6d9c574a5 100644
--- a/src/MANYBODY/pair_vashishta.h
+++ b/src/MANYBODY/pair_vashishta.h
@@ -55,8 +55,7 @@ class PairVashishta : public Pair {
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
double r0max; // largest value of r0
- int sizeshort; // size of short neighbor list array
- int numshort; // current count of neighbors in short list
+ int maxshort; // size of short neighbor list array
int *neighshort; // short neighbor list array
void allocate();
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 761cae787d..9a6d5ac791 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -94,7 +94,7 @@ void PairVashishtaTable::compute(int eflag, int vflag)
jlist = firstneigh[i];
jnum = numneigh[i];
- numshort = 0;
+ int numshort = 0;
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
@@ -107,9 +107,9 @@ void PairVashishtaTable::compute(int eflag, int vflag)
if (rsq < cutshortsq) {
neighshort[numshort++] = j;
- if (numshort > sizeshort) {
- sizeshort += sizeshort/2;
- memory->grow(neighshort,sizeshort,"pair:neighshort");
+ if (numshort > maxshort) {
+ maxshort += maxshort/2;
+ memory->grow(neighshort,maxshort,"pair:neighshort");
}
}
--
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