git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15356 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/Makefile

@@ -1,6 +1,8 @@
 # LAMMPS multiple-machine -*- Makefile -*-
 
 SHELL = /bin/bash
+PYTHON = python
+
 #.IGNORE:
 
 # Definitions
@@ -198,7 +200,7 @@ mpi-stubs:
 # install LAMMPS shared lib and Python wrapper for Python usage
 
 install-python:
-	@python ../python/install.py
+	@$(PYTHON) ../python/install.py
 
 # Create a tarball of src dir and packages
 

src/library.cpp

@@ -28,6 +28,8 @@
 #include "input.h"
 #include "variable.h"
 #include "modify.h"
+#include "output.h"
+#include "thermo.h"
 #include "compute.h"
 #include "fix.h"
 #include "comm.h"
@@ -149,9 +151,19 @@ void *lammps_extract_global(void *ptr, char *name)
   if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz;
   if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz;
   if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms;
+  if (strcmp(name,"nbonds") == 0) return (void *) &lmp->atom->nbonds;
+  if (strcmp(name,"nangles") == 0) return (void *) &lmp->atom->nangles;
+  if (strcmp(name,"ndihedrals") == 0) return (void *) &lmp->atom->ndihedrals;
+  if (strcmp(name,"nimpropers") == 0) return (void *) &lmp->atom->nimpropers;
   if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal;
   if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep;
 
+  // NOTE: we cannot give access to the thermo "time" data by reference,
+  // as that is a recomputed property. only "atime" can be provided as pointer.
+  // please use lammps_get_thermo() defined below to access all supported
+  // thermo keywords by value
+  if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime;
+
   return NULL;
 }
 
@@ -383,6 +395,23 @@ int lammps_set_variable(void *ptr, char *name, char *str)
   return err;
 }
 
+/* ----------------------------------------------------------------------
+   return the current value of a thermo keyword as double.
+   unlike lammps_extract_global() this does not give access to the
+   storage of the data in question, and thus needs to be called
+   again to retrieve an updated value. The upshot is that it allows
+   accessing information that is only computed on-the-fly.
+------------------------------------------------------------------------- */
+
+double lammps_get_thermo(void *ptr, char *name)
+{
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  double dval;
+
+  lmp->output->thermo->evaluate_keyword(name,&dval);
+  return dval;
+}
+
 /* ----------------------------------------------------------------------
    return the total number of atoms in the system
    useful before call to lammps_get_atoms() so can pre-allocate vector

src/library.h

@@ -39,7 +39,9 @@ void *lammps_extract_fix(void *, char *, int, int, int, int);
 void *lammps_extract_variable(void *, char *, char *);
 
 int lammps_set_variable(void *, char *, char *);
+double lammps_get_thermo(void *, char *);
 int lammps_get_natoms(void *);
+
 void lammps_gather_atoms(void *, char *, int, int, void *);
 void lammps_scatter_atoms(void *, char *, int, int, void *);