Commit 52459c94 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@820 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 2bea3dfe

src/MOLECULE/angle_charmm.cpp

+2 −2
Original line number Diff line number Diff line
@@ -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

+1 −1
Original line number Diff line number Diff line
@@ -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

+2 −2
Original line number Diff line number Diff line
@@ -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

+1 −1
Original line number Diff line number Diff line
@@ -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

+2 −3
Original line number Diff line number Diff line
@@ -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;

}

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