document and add unit tests for lammps_set_fix_external_callback()

src/library.cpp

@@ -4804,15 +4804,38 @@ void lammps_decode_image_flags(imageint image, int *flags)
   flags[2] = (image >> IMG2BITS) - IMGMAX;
 }
 
-/* ----------------------------------------------------------------------
+/* ---------------------------------------------------------------------- */
-   find fix external with given ID and set the callback function
-   and caller pointer
-------------------------------------------------------------------------- */
 
-void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr callback_ptr, void * caller)
+/** Set the callback function for a fix external instance with given ID.
+    Optionally also set the pointer to the calling object.
+\verbatim embed:rst
+
+Fix :doc:`external <fix_external>` allows programs that are running LAMMPS through
+its library interface to modify certain LAMMPS properties on specific
+timesteps, similar to the way other fixes do.
+
+This function sets the callback function which has to have C language
+bindings with the prototype:
+
+.. code-block:: c
+
+   void func(void *ptr, bigint timestep, int nlocal, tagint *ids, double **x, double **fexternal);
+
+Please see the documentation for :doc:`fix external <fix_external>` for
+more information about how to use the fix and how to couple it with an
+external code.
+
+\endverbatim
+ *
+ * \param  handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param  id       fix ID of fix external instance
+ * \param  funcptr  pointer to callback function
+ * \param  ptr      pointer to object in calling code, passed to callback function as first argument */
+
+void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr funcptr, void *ptr)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
-  FixExternal::FnPtr callback = (FixExternal::FnPtr) callback_ptr;
+  FixExternal::FnPtr callback = (FixExternal::FnPtr) funcptr;
 
   BEGIN_CAPTURE
   {
@@ -4823,18 +4846,16 @@ void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr c
     Fix *fix = lmp->modify->fix[ifix];
 
     if (strcmp("external",fix->style) != 0)
-      lmp->error->all(FLERR,"Fix '{}' is not of style "
+      lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
-                                        "external!", id);
 
-    FixExternal * fext = (FixExternal*) fix;
+    FixExternal *fext = (FixExternal *) fix;
-    fext->set_callback(callback, caller);
+    fext->set_callback(callback, ptr);
   }
   END_CAPTURE
 }
 
 /* set global energy contribution from fix external */
-void lammps_fix_external_set_energy_global(void *handle, char *id,
+void lammps_fix_external_set_energy_global(void *handle, char *id, double energy)
-                                           double energy)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
 
@@ -4849,7 +4870,7 @@ void lammps_fix_external_set_energy_global(void *handle, char *id,
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    FixExternal * fext = (FixExternal*) fix;
+    FixExternal *fext = (FixExternal*) fix;
     fext->set_energy_global(energy);
   }
   END_CAPTURE

src/library.h

@@ -226,7 +226,7 @@ void lammps_decode_image_flags(int64_t image, int *flags);
 
 #if defined(LAMMPS_BIGBIG)
 typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
-void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);
+void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr funcptr, void *ptr);
 #elif defined(LAMMPS_SMALLBIG)
 typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
 void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void *);

unittest/c-library/CMakeLists.txt

@@ -7,6 +7,10 @@ add_executable(test_library_commands test_library_commands.cpp test_main.cpp)
 target_link_libraries(test_library_commands PRIVATE lammps GTest::GTest GTest::GMock)
 add_test(LibraryCommands test_library_commands)
 
+add_executable(test_library_external test_library_external.cpp test_main.cpp)
+target_link_libraries(test_library_external PRIVATE lammps GTest::GTest GTest::GMock)
+add_test(LibraryExternal test_library_external)
+
 add_executable(test_library_properties test_library_properties.cpp test_main.cpp)
 target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GMock)
 target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})

unittest/c-library/test_library_external.cpp

@@ -0,0 +1,73 @@
+// unit tests creating LAMMPS instances via the library interface
+
+#include "library.h"
+
+#include <cinttypes>
+#include <string>
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "test_main.h"
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+extern "C" {
+#ifdef LAMMPS_SMALLSMALL
+typedef int32_t step_t;
+typedef int32_t tag_t;
+#elif LAMMPS_SMALLBIG
+typedef int64_t step_t;
+typedef int32_t tag_t;
+#else
+typedef int64_t step_t;
+typedef int64_t tag_t;
+#endif
+static void callback_one(void *lmp, step_t timestep, int nlocal, tag_t *ids, double **x, double **f)
+{
+    for (int i = 0; i < nlocal; ++i)
+        f[i][0] = f[i][1] = f[i][2] = (double)timestep;
+}
+}
+
+TEST(lammps_external_pf, null_args)
+{
+    const char *args[] = {"liblammps", "-log", "none", "-nocite"};
+    char **argv        = (char **)args;
+    int argc           = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    void *handle       = lammps_open_no_mpi(argc, argv, NULL);
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    ::testing::internal::CaptureStdout();
+    lammps_commands_string(handle, "lattice sc 1.0\n"
+                                   "region box block -1 1 -1 1 -1 1\n"
+                                   "create_box 1 box\n"
+                                   "create_atoms 1 box\n"
+                                   "mass 1 1.0\n"
+                                   "pair_style zero 0.1\n"
+                                   "pair_coeff 1 1\n"
+                                   "velocity all set 0.1 0.0 -0.1\n"
+                                   "thermo 5\n"
+                                   "fix 1 all nve\n"
+                                   "fix ext all external pf/callback 5 1\n");
+
+    output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    ::testing::internal::CaptureStdout();
+    lammps_set_fix_external_callback(handle, (char *)"ext", &callback_one, handle);
+    lammps_command(handle, "run 10 post no");
+    double temp = lammps_get_thermo(handle,"temp");
+    output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+    EXPECT_DOUBLE_EQ(temp,1.0/30.0);
+
+    ::testing::internal::CaptureStdout();
+    lammps_close(handle);
+    output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+}

unittest/python/CMakeLists.txt

@@ -85,6 +85,11 @@ if(Python_EXECUTABLE)
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
+  add_test(NAME PythonFixExternal
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonFixExternal PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 else()
   message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
 endif()

unittest/python/python-fix-external.py

@@ -0,0 +1,42 @@
+import sys,os,unittest
+from ctypes import *
+from lammps import lammps
+
+# add timestep dependent force
+def callback_one(lmp, ntimestep, nlocal, tag, x, f):
+    for i in range(nlocal):
+        f[i][0] = float(ntimestep)
+        f[i][1] = float(ntimestep)
+        f[i][2] = float(ntimestep)
+
+class PythonExternal(unittest.TestCase):
+    def testExternalCallback(self):
+        """Test fix external from Python with pf/callback"""
+
+        machine=None
+        if 'LAMMPS_MACHINE_NAME' in os.environ:
+            machine=os.environ['LAMMPS_MACHINE_NAME']
+        lmp=lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
+
+        # a few commands to set up simple system
+        basic_system="""lattice sc 1.0
+                        region box block -1 1 -1 1 -1 1
+                        create_box 1 box
+                        create_atoms 1 box
+                        mass 1 1.0
+                        pair_style zero 0.1
+                        pair_coeff 1 1
+                        velocity all set 0.1 0.0 -0.1
+                        thermo 5
+                        fix 1 all nve
+                        fix ext all external pf/callback 5 1
+"""
+        lmp.commands_string(basic_system)
+        lmp.set_fix_external_callback("ext",callback_one,lmp)
+        lmp.command("run 10 post no")
+        self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
+
+##############################
+if __name__ == "__main__":
+    unittest.main()
+