From 9377bfd64bd2cbe00d43297d96ce8aef418b2628 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 1 Jun 2012 17:13:46 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8205 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-MISC/pair_edip.cpp | 7 +++++++ src/USER-MISC/pair_edip.h | 7 ------- src/USER-MISC/pair_tersoff_table.cpp | 10 ++++++++++ src/USER-MISC/pair_tersoff_table.h | 14 ++++++-------- 4 files changed, 23 insertions(+), 15 deletions(-) diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp index 1be9d8f74f..008251f934 100755 --- a/src/USER-MISC/pair_edip.cpp +++ b/src/USER-MISC/pair_edip.cpp @@ -41,6 +41,13 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 #define DELTA 4 +#define GRIDDENSITY 8000 +#define GRIDSTART 0.1 + +// max number of interaction per atom for f(Z) environment potential + +#define leadDimInteractionList 64 + /* ---------------------------------------------------------------------- */ PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp) diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h index d6cae99b48..f83c32ed3e 100755 --- a/src/USER-MISC/pair_edip.h +++ b/src/USER-MISC/pair_edip.h @@ -54,9 +54,6 @@ class PairEDIP : public Pair { // grids - static const int GRIDDENSITY = 8000; - static const double GRIDSTART = 0.1; - double *cutoffFunction; double *cutoffFunctionDerived; double *pow2B; @@ -98,10 +95,6 @@ class PairEDIP : public Pair { int maxparam; // max # of parameter sets Param *params; // parameter set for an I-J-K interaction - // max number of interaction per atom for f(Z) environment potential - - static const int leadDimInteractionList = 64; - void allocate(); void allocatePreLoops(void); void deallocatePreLoops(void); diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp index 364f538456..74997af935 100644 --- a/src/USER-MISC/pair_tersoff_table.cpp +++ b/src/USER-MISC/pair_tersoff_table.cpp @@ -40,6 +40,16 @@ using namespace LAMMPS_NS; #define MAXLINE 1024 #define DELTA 4 +#define GRIDSTART 0.1 +#define GRIDDENSITY_FCUTOFF 5000 +#define GRIDDENSITY_EXP 12000 +#define GRIDDENSITY_GTETA 12000 +#define GRIDDENSITY_BIJ 7500 + +// max number of interaction per atom for environment potential + +#define leadingDimensionInteractionList 64 + /* ---------------------------------------------------------------------- */ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp) diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h index 3be63cde0f..fb7550c3b5 100644 --- a/src/USER-MISC/pair_tersoff_table.h +++ b/src/USER-MISC/pair_tersoff_table.h @@ -70,22 +70,20 @@ class PairTersoffTable : public Pair { void read_file(char *); void setup(); - // max number of interaction per atom for environment potential - static const int leadingDimensionInteractionList = 64; // pre-loop coordination functions + double **preGtetaFunction, **preGtetaFunctionDerived; double *preCutoffFunction, *preCutoffFunctionDerived; void allocatePreLoops(void); void deallocatePreLoops(void); + // grids - static const double GRIDSTART = 0.1; - static const int GRIDDENSITY_FCUTOFF = 5000; - static const int GRIDDENSITY_EXP = 12000; - static const int GRIDDENSITY_GTETA = 12000; - static const int GRIDDENSITY_BIJ = 7500; + double minArgumentExponential; double *exponential, ***cutoffFunction, ***cutoffFunctionDerived; - double **gtetaFunction, **gtetaFunctionDerived, **betaZetaPower, **betaZetaPowerDerived; + double **gtetaFunction, **gtetaFunctionDerived; + double **betaZetaPower, **betaZetaPowerDerived; + void allocateGrids(void); void deallocateGrids(void); };