git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9764 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-MISC/angle_cosine_shift.cpp

@@ -233,6 +233,16 @@ void AngleCosineShift::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineShift::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",i,2.0*k[i],theta0[i]/MY_PI*180.0);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCosineShift::single(int type, int i1, int i2, int i3)

src/USER-MISC/angle_cosine_shift.h

@@ -34,6 +34,7 @@ class AngleCosineShift : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, int, int, int);
 
  protected:

src/USER-MISC/angle_cosine_shift_exp.cpp

@@ -266,6 +266,16 @@ void AngleCosineShiftExp::read_restart(FILE *fp)
              }
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineShiftExp::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,umin[i],theta0[i]/MY_PI*180.0,a[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCosineShiftExp::single(int type, int i1, int i2, int i3)

src/USER-MISC/angle_cosine_shift_exp.h

@@ -32,6 +32,7 @@ class AngleCosineShiftExp : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, int, int, int);
 
  protected:

src/USER-MISC/angle_dipole.cpp

@@ -181,6 +181,16 @@ void AngleDipole::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleDipole::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",i,k[i],gamma0[i]);
+}
+
 /* ----------------------------------------------------------------------
    used by ComputeAngleLocal
 ------------------------------------------------------------------------- */

src/USER-MISC/angle_dipole.h

@@ -34,6 +34,7 @@ class AngleDipole : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, int, int, int);
 
  protected:

src/USER-MISC/angle_fourier.cpp

@@ -239,6 +239,16 @@ void AngleFourier::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleFourier::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,k[i],C0[i],C1[i],C2[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleFourier::single(int type, int i1, int i2, int i3)

src/USER-MISC/angle_fourier.h

@@ -34,6 +34,7 @@ class AngleFourier : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   virtual double single(int, int, int, int);
 
  protected:

src/USER-MISC/angle_fourier_simple.cpp

@@ -244,6 +244,16 @@ void AngleFourierSimple::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleFourierSimple::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,k[i],C[i],N[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleFourierSimple::single(int type, int i1, int i2, int i3)

src/USER-MISC/angle_fourier_simple.h

@@ -34,6 +34,7 @@ class AngleFourierSimple : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   virtual double single(int, int, int, int);
 
  protected:

src/USER-MISC/angle_quartic.cpp

@@ -112,7 +112,8 @@ void AngleQuartic::compute(int eflag, int vflag)
     dtheta = acos(c) - theta0[type];
     dtheta2 = dtheta * dtheta;
     dtheta3 = dtheta2 * dtheta;
-    tk =  2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3;
+    tk =  2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 
+      4.0 * k4[type] * dtheta3;
 
     if (eflag) {
       dtheta4 = dtheta3 * dtheta;
@@ -245,6 +246,16 @@ void AngleQuartic::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleQuartic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,k2[i],k3[i],k4[i],theta0[i]/MY_PI*180.0);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleQuartic::single(int type, int i1, int i2, int i3)
@@ -272,6 +283,7 @@ double AngleQuartic::single(int type, int i1, int i2, int i3)
   double dtheta2 = dtheta * dtheta;
   double dtheta3 = dtheta2 * dtheta;
   double dtheta4 = dtheta3 * dtheta;
-  double tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3;
+  double tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 
+    4.0 * k4[type] * dtheta3;
   return k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4;
 }

src/USER-MISC/angle_quartic.h

@@ -34,6 +34,7 @@ class AngleQuartic : public Angle {
   double equilibrium_angle(int);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
   double single(int, int, int, int);
 
  protected:

src/angle.cpp

@@ -30,7 +30,7 @@ using namespace MathConst;
 Angle::Angle(LAMMPS *lmp) : Pointers(lmp)
 {
   energy = 0.0;
-  writedata = 0;
+  writedata = 1;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;

src/angle_hybrid.cpp

@@ -31,6 +31,7 @@ using namespace LAMMPS_NS;
 
 AngleHybrid::AngleHybrid(LAMMPS *lmp) : Angle(lmp)
 {
+  writedata = 0;
   nstyles = 0;
 }