git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13235 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
400
src/PYTHON/python.cpp
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400
src/PYTHON/python.cpp
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "Python.h"
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#include "python.h"
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#include "force.h"
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#include "input.h"
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#include "variable.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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enum{NONE,INT,DOUBLE,STRING,PTR};
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#define VALUELENGTH 64 // also in variable.cpp
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/* ---------------------------------------------------------------------- */
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Python::Python(LAMMPS *lmp) : Pointers(lmp)
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{
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python_exists = 1;
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pyMain = NULL;
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// pfuncs stores interface info for each Python function
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nfunc = 0;
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pfuncs = NULL;
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}
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/* ---------------------------------------------------------------------- */
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Python::~Python()
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{
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// clean up
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for (int i = 0; i < nfunc; i++) {
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delete [] pfuncs[i].name;
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deallocate(i);
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PyObject *pFunc = (PyObject *) pfuncs[i].pFunc;
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Py_XDECREF(pFunc);
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}
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// shutdown Python interpreter
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if (pyMain) Py_Finalize();
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memory->sfree(pfuncs);
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}
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/* ---------------------------------------------------------------------- */
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void Python::command(int narg, char **arg)
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{
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if (narg < 2) error->all(FLERR,"Invalid python command");
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// if invoke is only keyword, invoke the previously defined function
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if (narg == 2 && strcmp(arg[1],"invoke") == 0) {
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int ifunc = find(arg[0]);
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if (ifunc < 0) error->all(FLERR,"Python invoke of undefined function");
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char *str = NULL;
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if (noutput) {
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str = input->variable->pythonstyle(pfuncs[ifunc].ovarname,
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pfuncs[ifunc].name);
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if (!str)
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error->all(FLERR,"Python variable does not match Python function");
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}
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invoke_function(ifunc,str);
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return;
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}
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// parse optional args, invoke is not allowed in this mode
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ninput = noutput = 0;
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istr = NULL;
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ostr = NULL;
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format = NULL;
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char *pyfile = NULL;
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char *herestr = NULL;
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int existflag = 0;
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int iarg = 1;
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while (iarg < narg) {
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if (strcmp(arg[iarg],"input") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
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ninput = force->inumeric(FLERR,arg[iarg+1]);
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if (ninput < 0) error->all(FLERR,"Invalid python command");
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iarg += 2;
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istr = new char*[ninput];
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if (iarg+ninput > narg) error->all(FLERR,"Invalid python command");
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for (int i = 0; i < ninput; i++) istr[i] = arg[iarg+i];
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iarg += ninput;
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} else if (strcmp(arg[iarg],"return") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
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noutput = 1;
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ostr = arg[iarg+1];
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iarg += 2;
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} else if (strcmp(arg[iarg],"format") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
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int n = strlen(arg[iarg+1]) + 1;
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format = new char[n];
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strcpy(format,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"file") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
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int n = strlen(arg[iarg+1]) + 1;
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pyfile = new char[n];
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strcpy(pyfile,arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"here") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
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herestr = arg[iarg+1];
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iarg += 2;
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} else if (strcmp(arg[iarg],"exists") == 0) {
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existflag = 1;
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iarg++;
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} else error->all(FLERR,"Invalid python command");
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}
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if (pyfile && herestr) error->all(FLERR,"Invalid python command");
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if (pyfile && existflag) error->all(FLERR,"Invalid python command");
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if (herestr && existflag) error->all(FLERR,"Invalid python command");
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// create or overwrite entry in pfuncs vector with name = arg[0]
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int ifunc = create_entry(arg[0]);
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// one-time intitialization of Python interpreter
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// Py_SetArgv() enables finding of *.py module files in current dir
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// only needed for module load, not for direct file read into __main__
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// pymain stores pointer to main module
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if (pyMain == NULL) {
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if (Py_IsInitialized())
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error->all(FLERR,"Cannot embed Python when also "
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"extending Python with LAMMPS");
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Py_Initialize();
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//char *arg = (char *) "./lmp";
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//PySys_SetArgv(1,&arg);
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//PyObject *pName = PyString_FromString("__main__");
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//if (!pName) error->all(FLERR,"Bad pName");
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//PyObject *pModule = PyImport_Import(pName);
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//Py_DECREF(pName);
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PyObject *pModule = PyImport_AddModule("__main__");
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if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
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//if (!pModule) error->one(FLERR,"Could not initialize embedded Python");
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pyMain = (void *) pModule;
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}
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// send Python code to Python interpreter
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// file: read the file via PyRun_SimpleFile()
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// here: process the here string directly
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// exist: do nothing, assume code has already been run
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if (pyfile) {
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FILE *fp = fopen(pyfile,"r");
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if (fp == NULL) error->all(FLERR,"Could not open Python file");
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int err = PyRun_SimpleFile(fp,pyfile);
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if (err) error->all(FLERR,"Could not process Python file");
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} else if (herestr) {
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int err = PyRun_SimpleString(herestr);
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if (err) error->all(FLERR,"Could not process Python string");
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}
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// pFunc = function object for requested function
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PyObject *pModule = (PyObject *) pyMain;
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PyObject *pFunc = PyObject_GetAttrString(pModule,pfuncs[ifunc].name);
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if (!pFunc) error->all(FLERR,"Could not find Python function");
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if (!PyCallable_Check(pFunc))
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error->all(FLERR,"Python function is not callable");
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pfuncs[ifunc].pFunc = (void *) pFunc;
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// clean-up input storage
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delete [] istr;
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delete [] format;
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delete [] pyfile;
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}
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/* ------------------------------------------------------------------ */
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void Python::invoke_function(int ifunc, char *result)
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{
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PyObject *pValue;
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char *str;
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PyObject *pFunc = (PyObject *) pfuncs[ifunc].pFunc;
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// create Python tuple of input arguments
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int ninput = pfuncs[ifunc].ninput;
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PyObject *pArgs = PyTuple_New(ninput);
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if (!pArgs) error->all(FLERR,"Could not create Python function arguments");
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for (int i = 0; i < ninput; i++) {
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int itype = pfuncs[ifunc].itype[i];
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if (itype == INT) {
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if (pfuncs[ifunc].ivarflag[i]) {
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str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
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if (!str)
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error->all(FLERR,"Could not evaluate Python function input variable");
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pValue = PyInt_FromLong(atoi(str));
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} else pValue = PyInt_FromLong(pfuncs[ifunc].ivalue[i]);
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} else if (itype == DOUBLE) {
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if (pfuncs[ifunc].ivarflag[i]) {
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str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
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if (!str)
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error->all(FLERR,"Could not evaluate Python function input variable");
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pValue = PyFloat_FromDouble(atof(str));
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} else pValue = PyFloat_FromDouble(pfuncs[ifunc].dvalue[i]);
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} else if (itype == STRING) {
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if (pfuncs[ifunc].ivarflag[i]) {
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str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
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if (!str)
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error->all(FLERR,"Could not evaluate Python function input variable");
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pValue = PyString_FromString(str);
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} else pValue = PyString_FromString(pfuncs[ifunc].svalue[i]);
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} else if (itype == PTR) {
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pValue = PyCObject_FromVoidPtr((void *) lmp,NULL);
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}
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PyTuple_SetItem(pArgs,i,pValue);
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}
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// call the Python function
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// error check with one() since only some procs may fail
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pValue = PyObject_CallObject(pFunc,pArgs);
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if (!pValue) error->one(FLERR,"Python function evaluation failed");
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Py_DECREF(pArgs);
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// function returned a value
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// assign it to result string stored by python-style variable
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if (pfuncs[ifunc].noutput) {
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int otype = pfuncs[ifunc].otype;
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if (otype == INT) {
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sprintf(result,"%ld",PyInt_AsLong(pValue));
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} else if (otype == DOUBLE) {
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sprintf(result,"%.15g",PyFloat_AsDouble(pValue));
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} else if (otype == STRING) {
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char *pystr = PyString_AsString(pValue);
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strncpy(result,pystr,VALUELENGTH-1);
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}
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Py_DECREF(pValue);
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}
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}
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/* ------------------------------------------------------------------ */
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int Python::find(char *name)
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{
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for (int i = 0; i < nfunc; i++)
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if (strcmp(name,pfuncs[i].name) == 0) return i;
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return -1;
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}
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/* ------------------------------------------------------------------ */
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int Python::variable_match(char *name, char *varname, int numeric)
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{
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int ifunc = find(name);
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if (ifunc < 0) return -1;
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if (pfuncs[ifunc].noutput == 0) return -1;
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if (strcmp(pfuncs[ifunc].ovarname,varname) != 0) return -1;
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if (numeric && pfuncs[ifunc].otype == STRING) return -1;
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return ifunc;
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}
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/* ------------------------------------------------------------------ */
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int Python::create_entry(char *name)
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{
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// ifunc = index to entry by name in pfuncs vector, can be old or new
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// free old vectors if overwriting old pfunc
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int ifunc = find(name);
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if (ifunc < 0) {
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ifunc = nfunc;
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nfunc++;
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pfuncs = (PyFunc *)
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memory->srealloc(pfuncs,nfunc*sizeof(struct PyFunc),"python:pfuncs");
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int n = strlen(name) + 1;
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pfuncs[ifunc].name = new char[n];
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strcpy(pfuncs[ifunc].name,name);
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} else deallocate(ifunc);
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pfuncs[ifunc].ninput = ninput;
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pfuncs[ifunc].noutput = noutput;
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if (!format && ninput+noutput)
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error->all(FLERR,"Invalid python command");
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else if (format && strlen(format) != ninput+noutput)
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error->all(FLERR,"Invalid python command");
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// process inputs as values or variables
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pfuncs[ifunc].itype = new int[ninput];
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pfuncs[ifunc].ivarflag = new int[ninput];
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pfuncs[ifunc].ivalue = new int[ninput];
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pfuncs[ifunc].dvalue = new double[ninput];
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pfuncs[ifunc].svalue = new char*[ninput];
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for (int i = 0; i < ninput; i++) {
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pfuncs[ifunc].svalue[i] = NULL;
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char type = format[i];
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if (type == 'i') {
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pfuncs[ifunc].itype[i] = INT;
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if (strstr(istr[i],"v_") == istr[i]) {
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pfuncs[ifunc].ivarflag[i] = 1;
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int n = strlen(&istr[i][2]) + 1;
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pfuncs[ifunc].svalue[i] = new char[n];
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strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
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} else {
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pfuncs[ifunc].ivarflag[i] = 0;
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pfuncs[ifunc].ivalue[i] = force->inumeric(FLERR,istr[i]);
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}
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} else if (type == 'f') {
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pfuncs[ifunc].itype[i] = DOUBLE;
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if (strstr(istr[i],"v_") == istr[i]) {
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pfuncs[ifunc].ivarflag[i] = 1;
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int n = strlen(&istr[i][2]) + 1;
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pfuncs[ifunc].svalue[i] = new char[n];
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strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
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} else {
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pfuncs[ifunc].ivarflag[i] = 0;
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pfuncs[ifunc].dvalue[i] = force->numeric(FLERR,istr[i]);
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}
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} else if (type == 's') {
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pfuncs[ifunc].itype[i] = STRING;
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if (strstr(istr[i],"v_") == istr[i]) {
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pfuncs[ifunc].ivarflag[i] = 1;
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int n = strlen(&istr[i][2]) + 1;
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pfuncs[ifunc].svalue[i] = new char[n];
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strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
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} else {
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pfuncs[ifunc].ivarflag[i] = 0;
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int n = strlen(istr[i]) + 1;
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pfuncs[ifunc].svalue[i] = new char[n];
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strcpy(pfuncs[ifunc].svalue[i],istr[i]);
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}
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} else if (type == 'p') {
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pfuncs[ifunc].ivarflag[i] = 0;
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pfuncs[ifunc].itype[i] = PTR;
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if (strcmp(istr[i],"SELF") != 0)
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error->all(FLERR,"Invalid python command");
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} else error->all(FLERR,"Invalid python command");
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}
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// process output as value or variable
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pfuncs[ifunc].ovarname = NULL;
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if (!noutput) return ifunc;
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char type = format[ninput];
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if (type == 'i') pfuncs[ifunc].otype = INT;
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else if (type == 'f') pfuncs[ifunc].otype = DOUBLE;
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else if (type == 's') pfuncs[ifunc].otype = STRING;
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else error->all(FLERR,"Invalid python command");
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if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
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int n = strlen(&ostr[2]) + 1;
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pfuncs[ifunc].ovarname = new char[n];
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strcpy(pfuncs[ifunc].ovarname,&ostr[2]);
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return ifunc;
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}
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/* ------------------------------------------------------------------ */
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void Python::deallocate(int i)
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{
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delete [] pfuncs[i].itype;
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delete [] pfuncs[i].ivarflag;
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delete [] pfuncs[i].ivalue;
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delete [] pfuncs[i].dvalue;
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for (int j = 0; j < pfuncs[i].ninput; j++)
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delete [] pfuncs[i].svalue[j];
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delete [] pfuncs[i].svalue;
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delete [] pfuncs[i].ovarname;
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}
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