git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/angle_zero.cpp

@@ -17,17 +17,21 @@
 
 #include <math.h>
 #include <stdlib.h>
+#include <string.h>
 #include "angle_zero.h"
 #include "atom.h"
 #include "force.h"
+#include "comm.h"
+#include "math_const.h"
 #include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
+using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-AngleZero::AngleZero(LAMMPS *lmp) : Angle(lmp) {}
+AngleZero::AngleZero(LAMMPS *lmp) : Angle(lmp), coeffflag(1) {}
 
 /* ---------------------------------------------------------------------- */
 
@@ -35,6 +39,7 @@ AngleZero::~AngleZero()
 {
   if (allocated && !copymode) {
     memory->destroy(setflag);
+    memory->destroy(theta0);
   }
 }
 
@@ -48,11 +53,25 @@ void AngleZero::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
+void AngleZero::settings(int narg, char **arg)
+{
+  if ((narg != 0) && (narg != 1))
+    error->all(FLERR,"Illegal angle_style command");
+
+  if (narg == 1) {
+    if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal angle_style command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
 void AngleZero::allocate()
 {
   allocated = 1;
   int n = atom->nangletypes;
 
+  memory->create(theta0,n+1,"angle:theta0");
   memory->create(setflag,n+1,"angle:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
 }
@@ -63,15 +82,24 @@ void AngleZero::allocate()
 
 void AngleZero::coeff(int narg, char **arg)
 {
-  if (narg != 1) error->all(FLERR,"Incorrect args for angle coefficients");
+  if ((narg < 1) || (coeffflag && narg > 2))
+    error->all(FLERR,"Incorrect args for angle coefficients");
+
   if (!allocated) allocate();
 
   int ilo,ihi;
   force->bounds(arg[0],atom->nangletypes,ilo,ihi);
 
+  double theta0_one = 0.0;
+  if (coeffflag && (narg == 2))
+    theta0_one = force->numeric(FLERR,arg[1]);
+
+  // convert theta0 from degrees to radians
+
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     setflag[i] = 1;
+    theta0[i] = theta0_one/180.0 * MY_PI;
     count++;
   }
 
@@ -82,14 +110,16 @@ void AngleZero::coeff(int narg, char **arg)
 
 double AngleZero::equilibrium_angle(int i)
 {
-  return 0.0;
+  return theta0[i];
 }
 
 /* ----------------------------------------------------------------------
    proc 0 writes out coeffs to restart file
 ------------------------------------------------------------------------- */
 
-void AngleZero::write_restart(FILE *fp) {}
+void AngleZero::write_restart(FILE *fp) {
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+}
 
 /* ----------------------------------------------------------------------
    proc 0 reads coeffs from restart file, bcasts them
@@ -98,8 +128,23 @@ void AngleZero::write_restart(FILE *fp) {}
 void AngleZero::read_restart(FILE *fp)
 {
   allocate();
+
+  if (comm->me == 0) {
+    fread(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  }
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleZero::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0);
+}
 
 /* ---------------------------------------------------------------------- */