git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3009 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/library.cpp

@@ -15,10 +15,14 @@
 // new LAMMPS-specific functions can be added
 
 #include "mpi.h"
+#include "string.h"
 #include "library.h"
 #include "lammps.h"
 #include "input.h"
 #include "atom.h"
+#include "update.h"
+#include "domain.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -29,8 +33,8 @@ using namespace LAMMPS_NS;
 
 void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
 {
-  LAMMPS *lammps = new LAMMPS(argc,argv,communicator);
-  *ptr = (void *) lammps;
+  LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
+  *ptr = (void *) lmp;
 }
 
 /* ----------------------------------------------------------------------
@@ -39,8 +43,8 @@ void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
 
 void lammps_close(void *ptr)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  delete lammps;
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  delete lmp;
 }
 
 /* ----------------------------------------------------------------------
@@ -49,8 +53,8 @@ void lammps_close(void *ptr)
 
 void lammps_file(void *ptr, char *str)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  lammps->input->file(str);
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  lmp->input->file(str);
 }
 
 /* ----------------------------------------------------------------------
@@ -59,8 +63,8 @@ void lammps_file(void *ptr, char *str)
 
 char *lammps_command(void *ptr, char *str)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  return lammps->input->one(str);
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  return lmp->input->one(str);
 }
 
 /* ----------------------------------------------------------------------
@@ -68,12 +72,43 @@ char *lammps_command(void *ptr, char *str)
    all must receive LAMMPS pointer as argument
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   extract a pointer to an internal LAMMPS value or data structure
+   category: 0 = general, 1 = fix, 2 = compute
+   id = ID of fix or compute (else not used)
+   name = desired quantity, e.g. x or dt
+   returns a void pointer which the caller can cast to the desired data type
+   returns a NULL if LAMMPS does not recognize the name
+------------------------------------------------------------------------- */
+
+void *lammps_extract(void *ptr, int category, char *id, char *name)
+{
+  LAMMPS *lmp = (LAMMPS *) ptr;
+
+  if (category == 0) {
+    if (strcmp(name,"dt") == 0) return (void *) &lmp->update->dt;
+    if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0];
+    if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0];
+    if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1];
+    if (strcmp(name,"boxyhi") == 0) return (void *) &lmp->domain->boxhi[1];
+    if (strcmp(name,"boxzlo") == 0) return (void *) &lmp->domain->boxlo[2];
+    if (strcmp(name,"boxzhi") == 0) return (void *) &lmp->domain->boxhi[2];
+    return NULL;
+  }
+
+  if (category == 1) return lmp->atom->extract(name);
+  if (category == 2) return lmp->modify->extract_fix(id,name);
+  if (category == 3) return lmp->modify->extract_compute(id,name);
+
+  return NULL;
+}
+
 /* ---------------------------------------------------------------------- */
 
 int lammps_get_natoms(void *ptr)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  int natoms = static_cast<int> (lammps->atom->natoms);
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  int natoms = static_cast<int> (lmp->atom->natoms);
   return natoms;
 }
 
@@ -81,14 +116,14 @@ int lammps_get_natoms(void *ptr)
 
 void lammps_get_coords(void *ptr, double *coords)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  int natoms = static_cast<int> (lammps->atom->natoms);
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  int natoms = static_cast<int> (lmp->atom->natoms);
   double *copy = new double[3*natoms];
   for (int i = 0; i < 3*natoms; i++) copy[i] = 0.0;
 
-  double **x = lammps->atom->x;
-  int *tag = lammps->atom->tag;
-  int nlocal = lammps->atom->nlocal;
+  double **x = lmp->atom->x;
+  int *tag = lmp->atom->tag;
+  int nlocal = lmp->atom->nlocal;
 
   int id,offset;
   for (int i = 0; i < nlocal; i++) {
@@ -99,7 +134,7 @@ void lammps_get_coords(void *ptr, double *coords)
     copy[offset+2] = x[i][2];
   }
 
-  MPI_Allreduce(copy,coords,3*natoms,MPI_DOUBLE,MPI_SUM,lammps->world);
+  MPI_Allreduce(copy,coords,3*natoms,MPI_DOUBLE,MPI_SUM,lmp->world);
   delete [] copy;
 }
 
@@ -107,14 +142,14 @@ void lammps_get_coords(void *ptr, double *coords)
 
 void lammps_put_coords(void *ptr, double *coords)
 {
-  LAMMPS *lammps = (LAMMPS *) ptr;
-  int natoms = static_cast<int> (lammps->atom->natoms);
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  int natoms = static_cast<int> (lmp->atom->natoms);
 
-  double **x = lammps->atom->x;
+  double **x = lmp->atom->x;
 
   int m,offset;
   for (int i = 0; i < natoms; i++) {
-    if ((m = lammps->atom->map(i+1)) >= 0) {
+    if ((m = lmp->atom->map(i+1)) >= 0) {
       offset = 3*i;
       x[m][0] = coords[offset+0];
       x[m][1] = coords[offset+1];