Merge pull request #1641 from rbberger/fix_external_via_python

Extend lib interface to allow setting fix external callbacks

examples/COUPLE/python/example.py

@@ -0,0 +1,36 @@
+# this example requires the LAMMPS Python package (lammps.py) to be installed
+# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH
+
+import lammps
+
+def callback(caller, ntimestep, nlocal, tag, x, fext):
+    """
+    This callback receives a caller object that was setup when registering the callback
+
+    In addition to timestep and number of local atoms, the tag and x arrays are passed as
+    NumPy arrays. The fext array is a force array allocated for fix external, which
+    can be used to apply forces to all atoms. Simply update the value in the array,
+    it will be directly written into the LAMMPS C arrays
+    """
+    print("Data passed by caller (optional)", caller)
+    print("Timestep:", ntimestep)
+    print("Number of Atoms:", nlocal)
+    print("Atom Tags:", tag)
+    print("Atom Positions:", x)
+    print("Force Additions:", fext)
+    fext.fill(1.0)
+    print("Force additions after update:", fext)
+    print("="*40)
+
+L = lammps.lammps()
+L.file("in.fix_external")
+
+# you can pass an arbitrary Python object to the callback every time it is called
+# this can be useful if you need more state information such as the LAMMPS ptr to
+# make additional library calls
+custom_object = ["Some data", L]
+
+L.set_fix_external_callback("2", callback, custom_object)
+L.command("run 100")
+
+

examples/COUPLE/python/in.fix_external

@@ -0,0 +1,23 @@
+# LAMMPS input for coupling LAMMPS with Python via fix external
+
+units		metal
+dimension	3
+atom_style	atomic
+atom_modify	sort 0 0.0
+
+lattice		diamond 5.43
+region		box block 0 1 0 1 0 1
+create_box	1 box
+create_atoms	1 box
+mass		1 28.08
+
+velocity	all create 300.0 87293 loop geom
+
+fix		1 all nve
+fix		2 all external pf/callback 1 1
+
+#dump		2 all image 25 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+thermo		1

python/lammps.py

@@ -219,6 +219,12 @@ class lammps(object):
     self.c_imageint = get_ctypes_int(self.extract_setting("imageint"))
     self._installed_packages = None
 
+    # add way to insert Python callback for fix external
+    self.callback = {}
+    self.FIX_EXTERNAL_CALLBACK_FUNC = CFUNCTYPE(None, c_void_p, self.c_bigint, c_int, POINTER(self.c_tagint), POINTER(POINTER(c_double)), POINTER(POINTER(c_double)))
+    self.lib.lammps_set_fix_external_callback.argtypes = [c_void_p, c_char_p, self.FIX_EXTERNAL_CALLBACK_FUNC, c_void_p]
+    self.lib.lammps_set_fix_external_callback.restype = None
+
   # shut-down LAMMPS instance
 
   def __del__(self):
@@ -602,6 +608,42 @@ class lammps(object):
         self._installed_packages.append(sb.value.decode())
     return self._installed_packages
 
+  def set_fix_external_callback(self, fix_name, callback, caller=None):
+    import numpy as np
+    def _ctype_to_numpy_int(ctype_int):
+          if ctype_int == c_int32:
+            return np.int32
+          elif ctype_int == c_int64:
+            return np.int64
+          return np.intc
+
+    def callback_wrapper(caller_ptr, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr):
+      if cast(caller_ptr,POINTER(py_object)).contents:
+        pyCallerObj = cast(caller_ptr,POINTER(py_object)).contents.value
+      else:
+        pyCallerObj = None
+
+      tptr = cast(tag_ptr, POINTER(self.c_tagint * nlocal))
+      tag = np.frombuffer(tptr.contents, dtype=_ctype_to_numpy_int(self.c_tagint))
+      tag.shape = (nlocal)
+
+      xptr = cast(x_ptr[0], POINTER(c_double * nlocal * 3))
+      x = np.frombuffer(xptr.contents)
+      x.shape = (nlocal, 3)
+
+      fptr = cast(fext_ptr[0], POINTER(c_double * nlocal * 3))
+      f = np.frombuffer(fptr.contents)
+      f.shape = (nlocal, 3)
+
+      callback(pyCallerObj, ntimestep, nlocal, tag, x, f)
+
+    cFunc   = self.FIX_EXTERNAL_CALLBACK_FUNC(callback_wrapper)
+    cCaller = cast(pointer(py_object(caller)), c_void_p)
+
+    self.callback[fix_name] = { 'function': cFunc, 'caller': caller }
+
+    self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
+
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
 # -------------------------------------------------------------------------
@@ -872,8 +914,8 @@ class PyLammps(object):
     output = self.__getattr__('run')(*args, **kwargs)
 
     if(lammps.has_mpi4py):
-      output = self.lmp.comm.bcast(output, root=0) 
-    
+      output = self.lmp.comm.bcast(output, root=0)
+
     self.runs += get_thermo_data(output)
     return output
 

src/library.cpp

@@ -37,6 +37,7 @@
 #include "error.h"
 #include "force.h"
 #include "info.h"
+#include "fix_external.h"
 
 #if defined(LAMMPS_EXCEPTIONS)
 #include "exceptions.h"
@@ -1595,7 +1596,7 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
 
     if (lmp->atom->natoms != natoms_prev + n) {
       char str[128];
-      sprintf(str,"Library warning in lammps_create_atoms, "
+      snprintf(str, 128, "Library warning in lammps_create_atoms, "
               "invalid total atoms " BIGINT_FORMAT " " BIGINT_FORMAT,
               lmp->atom->natoms,natoms_prev+n);
       if (lmp->comm->me == 0)
@@ -1605,6 +1606,40 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type,
   END_CAPTURE
 }
 
+/* ----------------------------------------------------------------------
+   find fix external with given ID and set the callback function
+   and caller pointer
+------------------------------------------------------------------------- */
+
+void lammps_set_fix_external_callback(void *ptr, char *id, FixExternalFnPtr callback_ptr, void * caller)
+{
+  LAMMPS *lmp = (LAMMPS *) ptr;
+  FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr;
+
+  BEGIN_CAPTURE
+  {
+    int ifix = lmp->modify->find_fix(id);
+    if (ifix < 0) {
+      char str[128];
+      snprintf(str, 128, "Can not find fix with ID '%s'!", id);
+      lmp->error->all(FLERR,str);
+    }
+
+    Fix *fix = lmp->modify->fix[ifix];
+
+    if (strcmp("external",fix->style) != 0){
+      char str[128];
+      snprintf(str, 128, "Fix '%s' is not of style external!", id);
+      lmp->error->all(FLERR,str);
+    }
+
+    FixExternal * fext = (FixExternal*) fix;
+    fext->set_callback(callback, caller);
+  }
+  END_CAPTURE
+}
+
+
 // ----------------------------------------------------------------------
 // library API functions for accessing LAMMPS configuration
 // ----------------------------------------------------------------------

src/library.h

@@ -58,6 +58,14 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *);
 void lammps_scatter_atoms(void *, char *, int, int, void *);
 void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *);
 
+#ifdef LAMMPS_BIGBIG
+typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
+void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
+#else
+typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
+void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
+#endif
+
 int lammps_config_has_package(char * package_name);
 int lammps_config_package_count();
 int lammps_config_package_name(int index, char * buffer, int max_size);