add write_data() support to 4 more dihedral styles, which completes the set

src/MOLECULE/dihedral_helix.cpp

@@ -332,3 +332,13 @@ void DihedralHelix::read_restart(FILE *fp)
 
   for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
 }
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralHelix::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,aphi[i],bphi[i],cphi[i]);
+}

src/MOLECULE/dihedral_helix.h

@@ -33,6 +33,7 @@ class DihedralHelix : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
 
  protected:
   double *aphi,*bphi,*cphi;

src/MOLECULE/dihedral_multi_harmonic.cpp

@@ -331,3 +331,13 @@ void DihedralMultiHarmonic::read_restart(FILE *fp)
 
   for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
 }
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralMultiHarmonic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d %g %g %g %g %g\n",i,a1[i],a2[i],a3[i],a4[i],a5[i]);
+}

src/MOLECULE/dihedral_multi_harmonic.h

@@ -33,6 +33,7 @@ class DihedralMultiHarmonic : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
 
  protected:
   double *a1,*a2,*a3,*a4,*a5;

src/USER-MISC/dihedral_cosine_shift_exp.cpp

@@ -26,6 +26,7 @@
 #include "force.h"
 #include "update.h"
 #include "memory.h"
+#include "math_const.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -285,9 +286,9 @@ void DihedralCosineShiftExp::coeff(int narg, char **arg)
     doExpansion[i]=(fabs(a_)<0.001);
     umin[i]  = umin_;
     a[i]     = a_;
-    cost[i]  = cos(theta0_*3.14159265/180);
+    cost[i]  = cos(theta0_*MathConst::MY_PI/180.0);
-    sint[i]  = sin(theta0_*3.14159265/180);
+    sint[i]  = sin(theta0_*MathConst::MY_PI/180.0);
-    theta[i] = theta0_*3.14159265/180;
+    theta[i] = theta0_*MathConst::MY_PI/180.0;
 
     if (!doExpansion[i]) opt1[i]=umin_/(exp(a_)-1);
 
@@ -338,3 +339,14 @@ void DihedralCosineShiftExp::read_restart(FILE *fp)
     if (!doExpansion[i]) opt1[i]=umin[i]/(exp(a[i])-1);
   }
 }
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralCosineShiftExp::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,umin[i],
+            theta[i]*180.0/MathConst::MY_PI,a[i]);
+}

src/USER-MISC/dihedral_cosine_shift_exp.h

@@ -33,6 +33,7 @@ class DihedralCosineShiftExp : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
 
  protected:
   bool *doExpansion;

src/USER-MISC/dihedral_quadratic.cpp

@@ -333,3 +333,12 @@ void DihedralQuadratic::read_restart(FILE *fp)
   for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralQuadratic::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d %g %g \n",i,k[i],phi0[i]*180.0/MY_PI);
+}

src/USER-MISC/dihedral_quadratic.h

@@ -33,6 +33,7 @@ class DihedralQuadratic : public Dihedral {
   void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
+  void write_data(FILE *);
 
  protected:
   double *k,*phi0;