From b0bba1976b33609f163b79e515c79bccdfa7f0e7 Mon Sep 17 00:00:00 2001
From: Tim Mattox <timothy.mattox@engilitycorp.com>
Date: Tue, 26 Sep 2017 09:03:27 -0500
Subject: [PATCH] USER-DPD: remove unused coord2bin() variants, and add
ISFINITE checks
---
src/USER-DPD/nbin_ssa.h | 73 +++--------------------------------------
1 file changed, 5 insertions(+), 68 deletions(-)
diff --git a/src/USER-DPD/nbin_ssa.h b/src/USER-DPD/nbin_ssa.h
index 2a0175081e..12a572b94c 100644
--- a/src/USER-DPD/nbin_ssa.h
+++ b/src/USER-DPD/nbin_ssa.h
@@ -23,6 +23,8 @@ NBinStyle(ssa,
#define LMP_NBIN_SSA_H
#include "nbin_standard.h"
+#include "math.h"
+#include "error.h"
namespace LAMMPS_NS {
@@ -47,79 +49,14 @@ class NBinSSA : public NBinStandard {
bigint memory_usage();
- inline
- int coord2bin(const double & x,const double & y,const double & z) const
- {
- int ix,iy,iz;
-
- if (x >= bboxhi_[0])
- ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
- else if (x >= bboxlo_[0]) {
- ix = static_cast<int> ((x-bboxlo_[0])*bininvx);
- ix = MIN(ix,nbinx-1);
- } else
- ix = static_cast<int> ((x-bboxlo_[0])*bininvx) - 1;
-
- if (y >= bboxhi_[1])
- iy = static_cast<int> ((y-bboxhi_[1])*bininvy) + nbiny;
- else if (y >= bboxlo_[1]) {
- iy = static_cast<int> ((y-bboxlo_[1])*bininvy);
- iy = MIN(iy,nbiny-1);
- } else
- iy = static_cast<int> ((y-bboxlo_[1])*bininvy) - 1;
-
- if (z >= bboxhi_[2])
- iz = static_cast<int> ((z-bboxhi_[2])*bininvz) + nbinz;
- else if (z >= bboxlo_[2]) {
- iz = static_cast<int> ((z-bboxlo_[2])*bininvz);
- iz = MIN(iz,nbinz-1);
- } else
- iz = static_cast<int> ((z-bboxlo_[2])*bininvz) - 1;
-
- return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
- }
-
- inline
- int coord2bin(const double & x,const double & y,const double & z, int* i) const
- {
- int ix,iy,iz;
-
- if (x >= bboxhi_[0])
- ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
- else if (x >= bboxlo_[0]) {
- ix = static_cast<int> ((x-bboxlo_[0])*bininvx);
- ix = MIN(ix,nbinx-1);
- } else
- ix = static_cast<int> ((x-bboxlo_[0])*bininvx) - 1;
-
- if (y >= bboxhi_[1])
- iy = static_cast<int> ((y-bboxhi_[1])*bininvy) + nbiny;
- else if (y >= bboxlo_[1]) {
- iy = static_cast<int> ((y-bboxlo_[1])*bininvy);
- iy = MIN(iy,nbiny-1);
- } else
- iy = static_cast<int> ((y-bboxlo_[1])*bininvy) - 1;
-
- if (z >= bboxhi_[2])
- iz = static_cast<int> ((z-bboxhi_[2])*bininvz) + nbinz;
- else if (z >= bboxlo_[2]) {
- iz = static_cast<int> ((z-bboxlo_[2])*bininvz);
- iz = MIN(iz,nbinz-1);
- } else
- iz = static_cast<int> ((z-bboxlo_[2])*bininvz) - 1;
-
- i[0] = ix - mbinxlo;
- i[1] = iy - mbinylo;
- i[2] = iz - mbinzlo;
-
- return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
- }
-
inline
int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const
{
int ix,iy,iz;
+ if (!ISFINITE(x) || !ISFINITE(y) || !ISFINITE(z))
+ error->one(FLERR,"Non-numeric positions - simulation unstable");
+
if (x >= bboxhi_[0])
ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
else if (x >= bboxlo_[0]) {
--
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