From f6f88c2f280451f485f7ddc4c7f9b18682539ece Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 15 Jan 2016 19:40:18 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/MANYBODY/pair_comb3.cpp | 2 +-
src/MANYBODY/pair_polymorphic.cpp | 5 +++--
src/QEQ/fix_qeq.cpp | 14 +++++++-------
src/QEQ/fix_qeq_fire.cpp | 16 ++++++++--------
src/USER-MISC/improper_distance.cpp | 1 -
5 files changed, 19 insertions(+), 19 deletions(-)
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index f4fe02c1b9..56f376ba28 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -604,7 +604,7 @@ void PairComb3::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
- fp = fopen(file,"r");
+ fp = force->open_potential(file);
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open COMB3 potential file %s",file);
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index b807cb2a07..d01e126371 100755
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -108,7 +108,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
int itype,jtype,ktype;
int iparam_ii,iparam_jj,iparam_kk,iparam_ij,iparam_ik,iparam_ijk;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
- double rsq,rsq1,rsq2,r0,r1,r2;
+ double rsq,r0,r1,r2;
double delr1[3],delr2[3],fi[3],fj[3],fk[3];
double zeta_ij,prefactor,wfac,pfac,gfac,fa,fa_d,bij,bij_d;
double costheta;
@@ -872,7 +872,8 @@ void PairPolymorphic::grab(FILE *fp, int n, double *list)
fgets(line,MAXLINE,fp);
ptr = strtok(line," \t\n\r\f");
list[i++] = atof(ptr);
- while (ptr = strtok(NULL," \t\n\r\f")) list[i++] = atof(ptr);
+ while ((ptr = strtok(NULL," \t\n\r\f")))
+ list[i++] = atof(ptr);
}
}
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index f822aee062..d33c841b56 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -16,10 +16,10 @@
Based on fix qeq/reax by H. Metin Aktulga
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "fix_qeq.h"
#include "atom.h"
#include "comm.h"
@@ -49,7 +49,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 8) error->all(FLERR,"Illegal fix qeq command");
-
+
nevery = force->inumeric(FLERR,arg[3]);
cutoff = force->numeric(FLERR,arg[4]);
tolerance = force->numeric(FLERR,arg[5]);
@@ -102,7 +102,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
s_hist = t_hist = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
-
+
for( int i = 0; i < atom->nmax; i++ )
for (int j = 0; j < nprev; ++j )
s_hist[i][j] = t_hist[i][j] = atom->q[i];
@@ -625,7 +625,7 @@ double FixQEq::parallel_dot( double *v1, double *v2, int n)
if (atom->mask[i] & groupbit)
my_dot += v1[i] * v2[i];
}
-
+
MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world );
return res;
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 7c3a9409cb..8596731de6 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -15,10 +15,10 @@
Contributing author: Ray Shan (Sandia)
------------------------------------------------------------------------- */
-#include "math.h"
-#include "stdio.h"
-#include "stdlib.h"
-#include "string.h"
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
#include "fix_qeq_fire.h"
#include "atom.h"
#include "comm.h"
@@ -49,8 +49,8 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
-FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) :
- FixQEq(lmp, narg, arg)
+FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) :
+ FixQEq(lmp, narg, arg)
{
qdamp = 0.20;
qstep = 0.20;
@@ -68,7 +68,7 @@ FixQEqFire::FixQEqFire(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else error->all(FLERR,"Illegal fix qeq/fire command");
}
-
+
comb = NULL;
comb3 = NULL;
}
@@ -89,7 +89,7 @@ void FixQEqFire::init()
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full = 0;
- if (tolerance < 1e-4)
+ if (tolerance < 1e-4)
if (comm->me == 0)
error->warning(FLERR,"Fix qeq/fire tolerance may be too small"
" for damped fires");
diff --git a/src/USER-MISC/improper_distance.cpp b/src/USER-MISC/improper_distance.cpp
index a98f404d52..a98005a247 100644
--- a/src/USER-MISC/improper_distance.cpp
+++ b/src/USER-MISC/improper_distance.cpp
@@ -65,7 +65,6 @@ void ImproperDistance::compute(int eflag, int vflag)
// double ss1,ss2,ss3,r1,r2,r3,c0,c1,c2,s1,s2;
// double s12,c,s,domega,a,a11,a22,a33,a12,a13,a23;
double domega,a;
- double sx2,sy2,sz2;
eimproper = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
--
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