Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

Resolved Conflicts:
	doc/Manual.txt
	src/USER-MISC/dihedral_nharmonic.cpp
	src/USER-MISC/pair_lj_sf_dipole_sf.h

src/USER-MISC/dihedral_nharmonic.cpp

@@ -59,7 +59,7 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral,f1[3],f2[3],f3[3],f4[3];
   double sb1,sb2,sb3,rb1,rb3,c0,b1mag2,b1mag,b2mag2;
-  double b2mag,b3mag2,b3mag,ctmp,r12c1,c1mag,r12c2;
+  double b2mag,b3mag2,b3mag,ctmp,c_,r12c1,c1mag,r12c2;
   double c2mag,sc1,sc2,s1,s12,c,p,pd,a11,a22;
   double a33,a12,a13,a23,sx2,sy2,sz2;
   double s2,sin2;
@@ -177,14 +177,15 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
     // force & energy
     // p = sum (i=1,n) a_i * c**(i-1)
     // pd = dp/dc
-    p = a[type][0];
-    pd = a[type][1];
+    c_ = c;
+    p = this->a[type][0];
+    pd = this->a[type][1];
     for (int i = 1; i < nterms[type]-1; i++) {
-      p += c * a[type][i];
-      pd += c * static_cast<double>(i+1) * a[type][i+1];
-      c *= c;
+      p += c_ * this->a[type][i];
+      pd += c_ * static_cast<double>(i+1) * this->a[type][i+1];
+      c_ *= c;
     }
-    p += c * a[type][nterms[type]-1];
+    p += c_ * this->a[type][nterms[type]-1];
 
     if (eflag) edihedral = p;
 
@@ -284,7 +285,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg)
     a[i] = new double [n];
     nterms[i] = n;
     for (int j = 0; j < n; j++ ) {
-      a[i][j] = force->numeric(FLERR,arg[2+i]);
+      a[i][j] = force->numeric(FLERR,arg[2+j]);
       setflag[i] = 1;
     }
     count++;

src/USER-MISC/pair_lj_sf_dipole_sf.h

@@ -1,54 +1,54 @@
-/* -*- c++ -*------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef PAIR_CLASS
-
-PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF)
-
-#else
-
-#ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_H
-#define LMP_PAIR_LJ_SF_DIPOLE_SF_H
-
-#include "pair.h"
-
-namespace LAMMPS_NS {
-
-class PairLJSFDipoleSF : public Pair {
- public:
-  PairLJSFDipoleSF(class LAMMPS *);
-  virtual ~PairLJSFDipoleSF();
-  virtual void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void init_style();
-  double init_one(int, int);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-
- protected:
-  double cut_lj_global,cut_coul_global;
-  double **cut_lj,**cut_ljsq;
-  double **cut_coul,**cut_coulsq;
-  double **epsilon,**sigma;
-  double **lj1,**lj2,**lj3,**lj4;
-
-  void allocate();
-};
-
-}
-
-#endif
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/sf/dipole/sf,PairLJSFDipoleSF)
+
+#else
+
+#ifndef LMP_PAIR_LJ_SF_DIPOLE_SF_H
+#define LMP_PAIR_LJ_SF_DIPOLE_SF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJSFDipoleSF : public Pair {
+ public:
+  PairLJSFDipoleSF(class LAMMPS *);
+  virtual ~PairLJSFDipoleSF();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+
+ protected:
+  double cut_lj_global,cut_coul_global;
+  double **cut_lj,**cut_ljsq;
+  double **cut_coul,**cut_coulsq;
+  double **epsilon,**sigma;
+  double **lj1,**lj2,**lj3,**lj4;
+
+  void allocate();
+};
+
+}
+
+#endif
 #endif