From 183f1b753d16269e9cbf42663cd9f839b240b5c8 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 30 Aug 2011 20:59:49 +0000
Subject: [PATCH] Fixed problem with static const
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6865 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/pair_lj_cubic.cpp | 36 ++++++++++++++++++------------------
src/pair_lj_cubic.h | 9 ---------
2 files changed, 18 insertions(+), 27 deletions(-)
diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp
index 13f6e479e4..c58df8f989 100644
--- a/src/pair_lj_cubic.cpp
+++ b/src/pair_lj_cubic.cpp
@@ -31,17 +31,17 @@
using namespace LAMMPS_NS;
-#define MIN(a,b) ((a) < (b) ? (a) : (b))
-#define MAX(a,b) ((a) > (b) ? (a) : (b))
-
// LJ quantities scaled by epsilon and rmin = sigma*2^1/6
-const double PairLJCubic::rt6two = 1.1224621; // 2^1/6
-const double PairLJCubic::s = 1.1086834; // inflection point = (13/7)^1/6
-const double PairLJCubic::phis = -0.7869823; // energy at s
-const double PairLJCubic::dphids = 2.6899009; // gradient at s
-const double PairLJCubic::a3 = 27.93357; // cubic coefficient
-const double PairLJCubic::sm = 1.5475375; // cubic cutoff = s*67/48
+#define RT6TWO 1.1224621 // 2^1/6
+#define SS 1.1086834 // inflection point (13/7)^1/6
+#define PHIS -0.7869823 // energy at s
+#define DPHIDS 2.6899009 // gradient at s
+#define A3 27.93357 // cubic coefficient
+#define SM 1.5475375 // cubic cutoff = s*67/48
+
+#define MIN(a,b) ((a) < (b) ? (a) : (b))
+#define MAX(a,b) ((a) > (b) ? (a) : (b))
/* ---------------------------------------------------------------------- */
@@ -122,9 +122,9 @@ void PairLJCubic::compute(int eflag, int vflag)
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
} else {
r = sqrt(rsq);
- rmin = sigma[itype][jtype]*rt6two;
+ rmin = sigma[itype][jtype]*RT6TWO;
t = (r - cut_inner[itype][jtype])/rmin;
- forcelj = epsilon[itype][jtype]*(-dphids + a3*t*t/2.0)*r/rmin;
+ forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin;
}
fpair = factor_lj*forcelj*r2inv;
@@ -142,7 +142,7 @@ void PairLJCubic::compute(int eflag, int vflag)
evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
else
evdwl = epsilon[itype][jtype]*
- (phis + dphids*t - a3*t*t*t/6.0);
+ (PHIS + DPHIDS*t - A3*t*t*t/6.0);
evdwl *= factor_lj;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
@@ -216,15 +216,15 @@ void PairLJCubic::coeff(int narg, char **arg)
double epsilon_one = force->numeric(arg[2]);
double sigma_one = force->numeric(arg[3]);
- double rmin = sigma_one*rt6two;
+ double rmin = sigma_one*RT6TWO;
int count = 0;
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
epsilon[i][j] = epsilon_one;
sigma[i][j] = sigma_one;
- cut_inner[i][j] = rmin*s;
- cut[i][j] = rmin*sm;
+ cut_inner[i][j] = rmin*SS;
+ cut[i][j] = rmin*SM;
setflag[i][j] = 1;
count++;
}
@@ -353,9 +353,9 @@ double PairLJCubic::single(int i, int j, int itype, int jtype,
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
} else {
r = sqrt(rsq);
- rmin = sigma[itype][jtype]*rt6two;
+ rmin = sigma[itype][jtype]*RT6TWO;
t = (r - cut_inner[itype][jtype])/rmin;
- forcelj = epsilon[itype][jtype]*(-dphids + a3*t*t/2.0)*r/rmin;
+ forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin;
}
fforce = factor_lj*forcelj*r2inv;
@@ -363,7 +363,7 @@ double PairLJCubic::single(int i, int j, int itype, int jtype,
philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
else
philj = epsilon[itype][jtype]*
- (phis + dphids*t - a3*t*t*t/6.0);
+ (PHIS + DPHIDS*t - A3*t*t*t/6.0);
return factor_lj*philj;
}
diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h
index f2fab703a6..9ea63fb22a 100644
--- a/src/pair_lj_cubic.h
+++ b/src/pair_lj_cubic.h
@@ -43,15 +43,6 @@ class PairLJCubic : public Pair {
double **epsilon,**sigma;
double **lj1,**lj2,**lj3,**lj4;
- // LJ quantities scaled by epsilon and rmin = sigma*2^1/6
-
- static const double rt6two; // 2^1/6
- static const double s; // inflection point = (13/7)^1/6
- static const double phis; // energy at s
- static const double dphids; // gradient at s
- static const double a3; // cubic coefficient
- static const double sm; // cubic cutoff = s*67/48
-
void allocate();
};
--
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