git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@820 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MOLECULE/angle_charmm.cpp

@@ -278,7 +278,7 @@ void AngleCharmm::read_restart(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleCharmm::single(int type, int i1, int i2, int i3, double rfactor)
+double AngleCharmm::single(int type, int i1, int i2, int i3)
 {
   double **x = atom->x;
 
@@ -310,5 +310,5 @@ double AngleCharmm::single(int type, int i1, int i2, int i3, double rfactor)
   double dr = rUB - r_ub[type];
   double rk = k_ub[type] * dr;
 
-  return (rfactor * (tk*dtheta + rk*dr));
+  return (tk*dtheta + rk*dr);
 }

src/MOLECULE/angle_charmm.h

@@ -28,7 +28,7 @@ class AngleCharmm : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  double single(int, int, int, int, double);
+  double single(int, int, int, int);
 
  private:
   double *k,*theta0,*k_ub,*r_ub;

src/MOLECULE/angle_cosine.cpp

@@ -220,7 +220,7 @@ void AngleCosine::read_restart(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleCosine::single(int type, int i1, int i2, int i3, double rfactor)
+double AngleCosine::single(int type, int i1, int i2, int i3)
 {
   double **x = atom->x;
 
@@ -241,5 +241,5 @@ double AngleCosine::single(int type, int i1, int i2, int i3, double rfactor)
   if (c > 1.0) c = 1.0;
   if (c < -1.0) c = -1.0;
 
-  return (rfactor * k[type]*(1.0+c));
+  return k[type]*(1.0+c);
 }

src/MOLECULE/angle_cosine.h

@@ -28,7 +28,7 @@ class AngleCosine : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  double single(int, int, int, int, double);
+  double single(int, int, int, int);
 
  private:
   double *k;

src/MOLECULE/angle_cosine_squared.cpp

@@ -240,8 +240,7 @@ void AngleCosineSquared::read_restart(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleCosineSquared::single(int type, int i1, int i2, int i3,
-				  double rfactor)
+double AngleCosineSquared::single(int type, int i1, int i2, int i3)
 {
   double **x = atom->x;
 
@@ -264,5 +263,5 @@ double AngleCosineSquared::single(int type, int i1, int i2, int i3,
   
   double dcostheta = c - cos(theta0[type]);
   double tk = k[type] * dcostheta;
-  return (rfactor * tk*dcostheta);
+  return tk*dcostheta;
 }

src/MOLECULE/angle_cosine_squared.h

@@ -28,7 +28,7 @@ class AngleCosineSquared : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  double single(int, int, int, int, double);
+  double single(int, int, int, int);
 
  private:
   double *k,*theta0;

src/MOLECULE/angle_harmonic.cpp

@@ -240,7 +240,7 @@ void AngleHarmonic::read_restart(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleHarmonic::single(int type, int i1, int i2, int i3, double rfactor)
+double AngleHarmonic::single(int type, int i1, int i2, int i3)
 {
   double **x = atom->x;
 
@@ -263,5 +263,5 @@ double AngleHarmonic::single(int type, int i1, int i2, int i3, double rfactor)
 
   double dtheta = acos(c) - theta0[type];
   double tk = k[type] * dtheta;
-  return (rfactor * tk*dtheta);
+  return tk*dtheta;
 }

src/MOLECULE/angle_harmonic.h

@@ -28,7 +28,7 @@ class AngleHarmonic : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  double single(int, int, int, int, double);
+  double single(int, int, int, int);
 
  private:
   double *k,*theta0;

src/MOLECULE/angle_hybrid.cpp

@@ -240,10 +240,10 @@ void AngleHybrid::read_restart(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleHybrid::single(int type, int i1, int i2, int i3, double rfactor)
+double AngleHybrid::single(int type, int i1, int i2, int i3)
 {
   if (styles[map[type]]) 
-    return styles[map[type]]->single(type,i1,i2,i3,rfactor);
+    return styles[map[type]]->single(type,i1,i2,i3);
   else return 0.0;
 }
 

src/MOLECULE/angle_hybrid.h

@@ -29,7 +29,7 @@ class AngleHybrid : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  double single(int, int, int, int, double);
+  double single(int, int, int, int);
   int memory_usage();
 
  private: