library: add API for compute clearstep and addstep

python/lammps/core.py

@@ -339,6 +339,10 @@ class lammps(object):
     self.lib.lammps_extract_variable_datatype.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_extract_variable_datatype.restype = c_int
 
+    self.lib.lammps_compute_clearstep.argtype = [c_void_p]
+    self.lib.lammps_compute_addstep.argtype = [c_void_p, self.c_bigint]
+    self.lib.lammps_compute_addstep_all.argtype = [c_void_p, self.c_bigint]
+
     self.lib.lammps_fix_external_get_force.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_fix_external_get_force.restype = POINTER(POINTER(c_double))
 
@@ -1453,6 +1457,24 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def compute_clearstep(self, nextstep):
+    with ExceptionCheck(self):
+      return self.lib.lammps_compute_clearstep(self.lmp)
+
+  # -------------------------------------------------------------------------
+
+  def compute_addstep(self, nextstep):
+    with ExceptionCheck(self):
+      return self.lib.lammps_compute_addstep(self.lmp, nextstep)
+
+  # -------------------------------------------------------------------------
+
+  def compute_addstep_all(self, nextstep):
+    with ExceptionCheck(self):
+      return self.lib.lammps_compute_addstep_all(self.lmp, nextstep)
+
+  # -------------------------------------------------------------------------
+
   def flush_buffers(self):
     """Flush output buffers
 

src/library.cpp

@@ -2904,6 +2904,87 @@ int lammps_variable_info(void *handle, int idx, char *buffer, int buf_size) {
   return 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+/** Clear whether a compute has been invoked.
+ *
+\verbatim embed:rst
+
+.. versionadded:: TBD
+
+   This function clears the invoked flag of all computes.
+   Called everywhere that computes are used, before computes are invoked.
+   The invoked flag is used to avoid re-invoking same compute multiple times
+   and to flag computes that store invocation times as having been invoked
+
+\endverbatim
+
+ * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ */
+void lammps_compute_clearstep(void * handle) {
+  auto lmp = (LAMMPS *) handle;
+
+  BEGIN_CAPTURE
+  {
+    lmp->modify->clearstep_compute();
+  }
+  END_CAPTURE
+}
+
+/* ---------------------------------------------------------------------- */
+
+/** Add next timestep to all computes
+ *
+\verbatim embed:rst
+
+.. versionadded:: TBD
+
+   loop over all computes
+   schedule next invocation for those that store invocation times
+   called when not sure what computes will be needed on newstep
+   do not loop only over n_timeflag, since may not be set yet
+
+\endverbatim
+
+ * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param newstep  next timestep the compute will be invoked
+ */
+void lammps_compute_addstep_all(void * handle, bigint newstep) {
+  auto lmp = (LAMMPS *) handle;
+
+  BEGIN_CAPTURE
+  {
+    lmp->modify->addstep_compute_all(newstep);
+  }
+  END_CAPTURE
+}
+/* ---------------------------------------------------------------------- */
+
+/** Add next timestep to compute if it has been invoked in the current timestep
+ *
+\verbatim embed:rst
+
+.. versionadded:: TBD
+
+   loop over computes that store invocation times
+   if its invoked flag set on this timestep, schedule next invocation
+   called everywhere that computes are used, after computes are invoked
+
+\endverbatim
+
+ * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
+ * \param newstep  next timestep the compute will be invoked
+ */
+void lammps_compute_addstep(void * handle, bigint newstep) {
+  auto lmp = (LAMMPS *) handle;
+
+  BEGIN_CAPTURE
+  {
+    lmp->modify->addstep_compute(newstep);
+  }
+  END_CAPTURE
+}
+
 // ----------------------------------------------------------------------
 // Library functions for scatter/gather operations of data
 // ----------------------------------------------------------------------

src/library.h

@@ -190,6 +190,15 @@ int lammps_set_string_variable(void *handle, const char *name, const char *str);
 int lammps_set_internal_variable(void *handle, const char *name, double value);
 int lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
 
+void lammps_compute_clearstep(void * handle);
+#if defined(LAMMPS_SMALLSMALL)
+void lammps_compute_addstep_all(void * handle, int nextstep);
+void lammps_compute_addstep(void * handle, int nextstep);
+#else
+void lammps_compute_addstep_all(void * handle, int64_t nextstep);
+void lammps_compute_addstep(void * handle, int64_t nextstep);
+#endif
+
 /* ----------------------------------------------------------------------
  * Library functions for scatter/gather operations of data
  * ---------------------------------------------------------------------- */