git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9765 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/BODY/body_nparticle.cpp

@@ -39,8 +39,8 @@ BodyNparticle::BodyNparticle(LAMMPS *lmp, int narg, char **arg) :
 
   // NOTE: need to set appropriate nnbin param for dcp
 
-  icp = new MyPool<int>(1,1);
-  dcp = new MyPool<double>(3*nmin,3*nmax);
+  icp = new MyPoolChunk<int>(1,1);
+  dcp = new MyPoolChunk<double>(3*nmin,3*nmax);
 }
 
 /* ---------------------------------------------------------------------- */

src/CLASS2/angle_class2.cpp

@@ -403,6 +403,25 @@ void AngleClass2::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleClass2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",
+            i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i]);
+
+  fprintf(fp,"\nBondBond Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]);
+
+  fprintf(fp,"\nBondAngle Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %gx\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleClass2::single(int type, int i1, int i2, int i3)

src/CLASS2/angle_class2.h

@@ -34,6 +34,7 @@ class AngleClass2 : 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/MOLECULE/angle_charmm.cpp

@@ -259,6 +259,17 @@ void AngleCharmm::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCharmm::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",
+            i,k[i],theta0[i]/MY_PI*180.0,k_ub[i],r_ub[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCharmm::single(int type, int i1, int i2, int i3)

src/MOLECULE/angle_charmm.h

@@ -34,6 +34,7 @@ class AngleCharmm : 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/MOLECULE/angle_cosine.cpp

@@ -200,6 +200,16 @@ void AngleCosine::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosine::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g\n",i,k[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCosine::single(int type, int i1, int i2, int i3)

src/MOLECULE/angle_cosine.h

@@ -34,6 +34,7 @@ class AngleCosine : 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/MOLECULE/angle_cosine_periodic.cpp

@@ -262,6 +262,17 @@ void AngleCosinePeriodic::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosinePeriodic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %d %d\n",i,k[i],b[i],multiplicity[i]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCosinePeriodic::single(int type, int i1, int i2, int i3)

src/MOLECULE/angle_cosine_periodic.h

@@ -34,6 +34,7 @@ class AngleCosinePeriodic : 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/MOLECULE/angle_cosine_squared.cpp

@@ -221,6 +221,16 @@ void AngleCosineSquared::read_restart(FILE *fp)
   for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleCosineSquared::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double AngleCosineSquared::single(int type, int i1, int i2, int i3)

src/MOLECULE/angle_cosine_squared.h

@@ -34,6 +34,7 @@ class AngleCosineSquared : 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/MOLECULE/angle_harmonic.cpp

@@ -30,10 +30,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp)
-{
-  writedata = 1;
-}
+AngleHarmonic::AngleHarmonic(LAMMPS *lmp) : Angle(lmp) {}
 
 /* ---------------------------------------------------------------------- */
 

src/MOLECULE/angle_table.cpp

@@ -41,6 +41,7 @@ enum{LINEAR,SPLINE};
 
 AngleTable::AngleTable(LAMMPS *lmp) : Angle(lmp)
 {
+  writedata = 0;
   ntables = 0;
   tables = NULL;
 }