Refactor PYTHON package and wrapper classes

2017-04-11 21:22:30 -04:00
parent 9a027a01da
commit 2d8bce78a6
11 changed files with 280 additions and 58 deletions
--- a/src/PYTHON/python_impl.h
+++ b/src/PYTHON/python_impl.h
@ -0,0 +1,130 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PYTHON_IMPL_H
+#define LMP_PYTHON_IMPL_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class PythonImpl : protected Pointers, public PythonInterface {
+ public:
+  bool external_interpreter;
+
+  PythonImpl(class LAMMPS *);
+  ~PythonImpl();
+  void command(int, char **);
+  void invoke_function(int, char *);
+  int find(char *);
+  int variable_match(char *, char *, int);
+  char *long_string(int);
+
+ private:
+  int ninput,noutput,length_longstr;
+  char **istr;
+  char *ostr,*format;
+  void *pyMain;
+
+  struct PyFunc {
+    char *name;
+    int ninput,noutput;
+    int *itype,*ivarflag;
+    int *ivalue;
+    double *dvalue;
+    char **svalue;
+    int otype;
+    char *ovarname;
+    char *longstr;
+    int length_longstr;
+    void *pFunc;
+  };
+
+  PyFunc *pfuncs;
+  int nfunc;
+
+  int create_entry(char *);
+  void deallocate(int);
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Invalid python command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Python invoke of undefined function
+
+Cannot invoke a function that has not been previously defined.
+
+E: Python variable does not match Python function
+
+This matching is defined by the python-style variable and the python
+command.
+
+E: Cannot embed Python when also extending Python with LAMMPS
+
+When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command.
+
+E: Could not initialize embedded Python
+
+The main module in Python was not accessible.
+
+E: Could not open Python file
+
+The specified file of Python code cannot be opened.  Check that the
+path and name are correct.
+
+E: Could not process Python file
+
+The Python code in the specified file was not run successfully by
+Python, probably due to errors in the Python code.
+
+E: Could not process Python string
+
+The Python code in the here string was not run successfully by Python,
+probably due to errors in the Python code.
+
+E: Could not find Python function
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Python function is not callable
+
+The provided Python code was run successfully, but it not
+define a callable function with the required name.
+
+E: Could not create Python function arguments
+
+This is an internal Python error, possibly because the number
+of inputs to the function is too large.
+
+E: Could not evaluate Python function input variable
+
+Self-explanatory.
+
+E: Python function evaluation failed
+
+The Python function did not run successfully and/or did not return a
+value (if it is supposed to return a value).  This is probably due to
+some error condition in the function.
+
+*/