git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14789 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_bond.cpp

@@ -16,7 +16,7 @@
 #include "compute_bond.h"
 #include "update.h"
 #include "force.h"
-#include "bond.h"
+#include "bond_hybrid.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -26,64 +26,55 @@ using namespace LAMMPS_NS;
 ComputeBond::ComputeBond(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg)
 {
-  if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute bond command");
-  if (igroup) error->all(FLERR,"Compute bond must use group all");
+  if (narg != 3) error->all(FLERR,"Illegal compute bond command");
 
-  scalar_flag = 1;
-  extscalar = 1;
+  vector_flag = 1;
+  extvector = 1;
   peflag = 1;
   timeflag = 1;
 
-  int n = strlen(arg[3]) + 1;
-  if (lmp->suffix) n += strlen(lmp->suffix) + 1;
-  bstyle = new char[n];
-  strcpy(bstyle,arg[3]);
+  // check if bond style hybrid exists
 
-  // check if bond style with and without suffix exists
-
-  bond = force->bond_match(bstyle);
-  if (!bond && lmp->suffix) {
-    strcat(bstyle,"/");
-    strcat(bstyle,lmp->suffix);
-    bond = force->bond_match(bstyle);
-  }
+  bond = (BondHybrid *) force->bond_match("hybrid");
   if (!bond)
-    error->all(FLERR,"Unrecognized bond style in compute bond command");
-
-  vector = NULL;
+    error->all(FLERR,"Bond style for compute bond command is not hybrid");
+  size_vector = nsub = bond->nstyles;
+  
+  emine = new double[nsub];
+  vector = new double[nsub];
 }
 
 /* ---------------------------------------------------------------------- */
 
 ComputeBond::~ComputeBond()
 {
-  delete [] bstyle;
+  delete [] emine;
+  delete [] vector;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ComputeBond::init()
 {
-  // recheck for bond style in case it has been deleted
-
-  bond = force->bond_match(bstyle);
+  // recheck bond style in case it has been changed
 
+  bond = (BondHybrid *) force->bond_match("hybrid");
   if (!bond)
-    error->all(FLERR,"Unrecognized bond style in compute bond command");
+    error->all(FLERR,"Bond style for compute bond command is not hybrid");
+  if (bond->nstyles != nsub) 
+    error->all(FLERR,"Bond style for compute bond command has changed");
 }
 
 /* ---------------------------------------------------------------------- */
 
-double ComputeBond::compute_scalar()
+void ComputeBond::compute_vector()
 {
-  invoked_scalar = update->ntimestep;
-  if (update->eflag_global != invoked_scalar)
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_vector)
     error->all(FLERR,"Energy was not tallied on needed timestep");
 
-  double eng;
-  eng = bond->energy;
+  for (int i = 0; i < nsub; i++)
+    emine[i] = bond->styles[i]->energy;
 
-  MPI_Allreduce(&eng,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
-  return scalar;
+  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
 }
-

src/compute_bond.h

@@ -29,11 +29,12 @@ class ComputeBond : public Compute {
   ComputeBond(class LAMMPS *, int, char **);
   ~ComputeBond();
   void init();
-  double compute_scalar();
+  void compute_vector();
 
  private:
-  char *bstyle;
-  class Bond *bond;
+  int nsub;
+  class BondHybrid *bond;
+  double *emine;
 };
 
 }

src/compute_pair.cpp

@@ -29,7 +29,6 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg)
 {
   if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute pair command");
-  if (igroup) error->all(FLERR,"Compute pair must use group all");
 
   scalar_flag = 1;
   extscalar = 1;

src/force.cpp

@@ -389,6 +389,21 @@ Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
   return NULL;
 }
 
+/* ----------------------------------------------------------------------
+   return ptr to current angle class or hybrid sub-class if matches style
+------------------------------------------------------------------------- */
+
+Angle *Force::angle_match(const char *style)
+{
+  if (strcmp(angle_style,style) == 0) return angle;
+  else if (strcmp(angle_style,"hybrid") == 0) {
+    AngleHybrid *hybrid = (AngleHybrid *) angle;
+    for (int i = 0; i < hybrid->nstyles; i++)
+      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
+  }
+  return NULL;
+}
+
 /* ----------------------------------------------------------------------
    create a dihedral style, called from input script or restart file
 ------------------------------------------------------------------------- */
@@ -455,6 +470,21 @@ Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
   return NULL;
 }
 
+/* ----------------------------------------------------------------------
+   return ptr to current angle class or hybrid sub-class if matches style
+------------------------------------------------------------------------- */
+
+Dihedral *Force::dihedral_match(const char *style)
+{
+  if (strcmp(dihedral_style,style) == 0) return dihedral;
+  else if (strcmp(dihedral_style,"hybrid") == 0) {
+    DihedralHybrid *hybrid = (DihedralHybrid *) dihedral;
+    for (int i = 0; i < hybrid->nstyles; i++)
+      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
+  }
+  return NULL;
+}
+
 /* ----------------------------------------------------------------------
    create an improper style, called from input script or restart file
 ------------------------------------------------------------------------- */

src/force.h

@@ -89,9 +89,11 @@ class Force : protected Pointers {
 
   void create_angle(const char *, int);
   class Angle *new_angle(const char *, int, int &);
+  class Angle *angle_match(const char *);
 
   void create_dihedral(const char *, int);
   class Dihedral *new_dihedral(const char *, int, int &);
+  class Dihedral *dihedral_match(const char *);
 
   void create_improper(const char *, int);
   class Improper *new_improper(const char *, int, int &);