476 lines
14 KiB
C++
476 lines
14 KiB
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include <Python.h>
|
|
#include "python.h"
|
|
#include "force.h"
|
|
#include "input.h"
|
|
#include "variable.h"
|
|
#include "memory.h"
|
|
#include "error.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
|
|
enum{NONE,INT,DOUBLE,STRING,PTR};
|
|
|
|
#define VALUELENGTH 64 // also in variable.cpp
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
Python::Python(LAMMPS *lmp) : Pointers(lmp)
|
|
{
|
|
python_exists = 1;
|
|
|
|
pyMain = NULL;
|
|
|
|
// pfuncs stores interface info for each Python function
|
|
|
|
nfunc = 0;
|
|
pfuncs = NULL;
|
|
|
|
external_interpreter = false;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
Python::~Python()
|
|
{
|
|
if(pyMain) {
|
|
// clean up
|
|
PyGILState_STATE gstate = PyGILState_Ensure();
|
|
|
|
for (int i = 0; i < nfunc; i++) {
|
|
delete [] pfuncs[i].name;
|
|
deallocate(i);
|
|
PyObject *pFunc = (PyObject *) pfuncs[i].pFunc;
|
|
Py_XDECREF(pFunc);
|
|
}
|
|
|
|
// shutdown Python interpreter
|
|
|
|
if (!external_interpreter) {
|
|
Py_Finalize();
|
|
}
|
|
else {
|
|
PyGILState_Release(gstate);
|
|
}
|
|
}
|
|
|
|
memory->sfree(pfuncs);
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
void Python::command(int narg, char **arg)
|
|
{
|
|
if (narg < 2) error->all(FLERR,"Invalid python command");
|
|
|
|
// if invoke is only keyword, invoke the previously defined function
|
|
|
|
if (narg == 2 && strcmp(arg[1],"invoke") == 0) {
|
|
int ifunc = find(arg[0]);
|
|
if (ifunc < 0) error->all(FLERR,"Python invoke of undefined function");
|
|
|
|
char *str = NULL;
|
|
if (noutput) {
|
|
str = input->variable->pythonstyle(pfuncs[ifunc].ovarname,
|
|
pfuncs[ifunc].name);
|
|
if (!str)
|
|
error->all(FLERR,"Python variable does not match Python function");
|
|
}
|
|
|
|
invoke_function(ifunc,str);
|
|
return;
|
|
}
|
|
|
|
// parse optional args, invoke is not allowed in this mode
|
|
|
|
ninput = noutput = 0;
|
|
istr = NULL;
|
|
ostr = NULL;
|
|
format = NULL;
|
|
length_longstr = 0;
|
|
char *pyfile = NULL;
|
|
char *herestr = NULL;
|
|
int existflag = 0;
|
|
|
|
int iarg = 1;
|
|
while (iarg < narg) {
|
|
if (strcmp(arg[iarg],"input") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
ninput = force->inumeric(FLERR,arg[iarg+1]);
|
|
if (ninput < 0) error->all(FLERR,"Invalid python command");
|
|
iarg += 2;
|
|
istr = new char*[ninput];
|
|
if (iarg+ninput > narg) error->all(FLERR,"Invalid python command");
|
|
for (int i = 0; i < ninput; i++) istr[i] = arg[iarg+i];
|
|
iarg += ninput;
|
|
} else if (strcmp(arg[iarg],"return") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
noutput = 1;
|
|
ostr = arg[iarg+1];
|
|
iarg += 2;
|
|
} else if (strcmp(arg[iarg],"format") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
int n = strlen(arg[iarg+1]) + 1;
|
|
format = new char[n];
|
|
strcpy(format,arg[iarg+1]);
|
|
iarg += 2;
|
|
} else if (strcmp(arg[iarg],"length") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
length_longstr = force->inumeric(FLERR,arg[iarg+1]);
|
|
if (length_longstr <= 0) error->all(FLERR,"Invalid python command");
|
|
iarg += 2;
|
|
} else if (strcmp(arg[iarg],"file") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
delete[] pyfile;
|
|
int n = strlen(arg[iarg+1]) + 1;
|
|
pyfile = new char[n];
|
|
strcpy(pyfile,arg[iarg+1]);
|
|
iarg += 2;
|
|
} else if (strcmp(arg[iarg],"here") == 0) {
|
|
if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
|
|
herestr = arg[iarg+1];
|
|
iarg += 2;
|
|
} else if (strcmp(arg[iarg],"exists") == 0) {
|
|
existflag = 1;
|
|
iarg++;
|
|
} else error->all(FLERR,"Invalid python command");
|
|
}
|
|
|
|
if (pyfile && herestr) error->all(FLERR,"Invalid python command");
|
|
if (pyfile && existflag) error->all(FLERR,"Invalid python command");
|
|
if (herestr && existflag) error->all(FLERR,"Invalid python command");
|
|
|
|
// create or overwrite entry in pfuncs vector with name = arg[0]
|
|
|
|
int ifunc = create_entry(arg[0]);
|
|
|
|
// one-time initialization of Python interpreter
|
|
// pymain stores pointer to main module
|
|
PyGILState_STATE gstate;
|
|
|
|
if (pyMain == NULL) {
|
|
external_interpreter = Py_IsInitialized();
|
|
Py_Initialize();
|
|
PyEval_InitThreads();
|
|
gstate = PyGILState_Ensure();
|
|
|
|
PyObject *pModule = PyImport_AddModule("__main__");
|
|
if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
|
|
pyMain = (void *) pModule;
|
|
} else {
|
|
gstate = PyGILState_Ensure();
|
|
}
|
|
|
|
// send Python code to Python interpreter
|
|
// file: read the file via PyRun_SimpleFile()
|
|
// here: process the here string directly
|
|
// exist: do nothing, assume code has already been run
|
|
|
|
if (pyfile) {
|
|
FILE *fp = fopen(pyfile,"r");
|
|
|
|
if (fp == NULL) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not open Python file");
|
|
}
|
|
|
|
int err = PyRun_SimpleFile(fp,pyfile);
|
|
|
|
if (err) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not process Python file");
|
|
}
|
|
|
|
fclose(fp);
|
|
} else if (herestr) {
|
|
int err = PyRun_SimpleString(herestr);
|
|
|
|
if (err) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not process Python string");
|
|
}
|
|
}
|
|
|
|
// pFunc = function object for requested function
|
|
|
|
PyObject *pModule = (PyObject *) pyMain;
|
|
PyObject *pFunc = PyObject_GetAttrString(pModule,pfuncs[ifunc].name);
|
|
|
|
if (!pFunc) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not find Python function");
|
|
}
|
|
|
|
if (!PyCallable_Check(pFunc)) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Python function is not callable");
|
|
}
|
|
|
|
pfuncs[ifunc].pFunc = (void *) pFunc;
|
|
|
|
// clean-up input storage
|
|
|
|
delete [] istr;
|
|
delete [] format;
|
|
delete [] pyfile;
|
|
PyGILState_Release(gstate);
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
void Python::invoke_function(int ifunc, char *result)
|
|
{
|
|
PyGILState_STATE gstate = PyGILState_Ensure();
|
|
PyObject *pValue;
|
|
char *str;
|
|
|
|
PyObject *pFunc = (PyObject *) pfuncs[ifunc].pFunc;
|
|
|
|
// create Python tuple of input arguments
|
|
|
|
int ninput = pfuncs[ifunc].ninput;
|
|
PyObject *pArgs = PyTuple_New(ninput);
|
|
|
|
if (!pArgs) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not create Python function arguments");
|
|
}
|
|
|
|
for (int i = 0; i < ninput; i++) {
|
|
int itype = pfuncs[ifunc].itype[i];
|
|
if (itype == INT) {
|
|
if (pfuncs[ifunc].ivarflag[i]) {
|
|
str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
|
|
|
|
if (!str) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not evaluate Python function input variable");
|
|
}
|
|
|
|
pValue = PyInt_FromLong(atoi(str));
|
|
} else pValue = PyInt_FromLong(pfuncs[ifunc].ivalue[i]);
|
|
} else if (itype == DOUBLE) {
|
|
if (pfuncs[ifunc].ivarflag[i]) {
|
|
str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
|
|
|
|
if (!str) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not evaluate Python function input variable");
|
|
}
|
|
|
|
pValue = PyFloat_FromDouble(atof(str));
|
|
} else pValue = PyFloat_FromDouble(pfuncs[ifunc].dvalue[i]);
|
|
} else if (itype == STRING) {
|
|
if (pfuncs[ifunc].ivarflag[i]) {
|
|
str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
|
|
if (!str) {
|
|
PyGILState_Release(gstate);
|
|
error->all(FLERR,"Could not evaluate Python function input variable");
|
|
}
|
|
pValue = PyString_FromString(str);
|
|
} else pValue = PyString_FromString(pfuncs[ifunc].svalue[i]);
|
|
} else if (itype == PTR) {
|
|
pValue = PyCObject_FromVoidPtr((void *) lmp,NULL);
|
|
}
|
|
PyTuple_SetItem(pArgs,i,pValue);
|
|
}
|
|
|
|
// call the Python function
|
|
// error check with one() since only some procs may fail
|
|
|
|
pValue = PyObject_CallObject(pFunc,pArgs);
|
|
|
|
if (!pValue) {
|
|
PyGILState_Release(gstate);
|
|
error->one(FLERR,"Python function evaluation failed");
|
|
}
|
|
|
|
Py_DECREF(pArgs);
|
|
|
|
// function returned a value
|
|
// assign it to result string stored by python-style variable
|
|
// or if user specified a length, assign it to longstr
|
|
|
|
if (pfuncs[ifunc].noutput) {
|
|
int otype = pfuncs[ifunc].otype;
|
|
if (otype == INT) {
|
|
sprintf(result,"%ld",PyInt_AsLong(pValue));
|
|
} else if (otype == DOUBLE) {
|
|
sprintf(result,"%.15g",PyFloat_AsDouble(pValue));
|
|
} else if (otype == STRING) {
|
|
char *pystr = PyString_AsString(pValue);
|
|
if (pfuncs[ifunc].longstr)
|
|
strncpy(pfuncs[ifunc].longstr,pystr,pfuncs[ifunc].length_longstr);
|
|
else strncpy(result,pystr,VALUELENGTH-1);
|
|
}
|
|
Py_DECREF(pValue);
|
|
}
|
|
|
|
PyGILState_Release(gstate);
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
int Python::find(char *name)
|
|
{
|
|
for (int i = 0; i < nfunc; i++)
|
|
if (strcmp(name,pfuncs[i].name) == 0) return i;
|
|
return -1;
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
int Python::variable_match(char *name, char *varname, int numeric)
|
|
{
|
|
int ifunc = find(name);
|
|
if (ifunc < 0) return -1;
|
|
if (pfuncs[ifunc].noutput == 0) return -1;
|
|
if (strcmp(pfuncs[ifunc].ovarname,varname) != 0) return -1;
|
|
if (numeric && pfuncs[ifunc].otype == STRING) return -1;
|
|
return ifunc;
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
char *Python::long_string(int ifunc)
|
|
{
|
|
return pfuncs[ifunc].longstr;
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
int Python::create_entry(char *name)
|
|
{
|
|
// ifunc = index to entry by name in pfuncs vector, can be old or new
|
|
// free old vectors if overwriting old pfunc
|
|
|
|
int ifunc = find(name);
|
|
|
|
if (ifunc < 0) {
|
|
ifunc = nfunc;
|
|
nfunc++;
|
|
pfuncs = (PyFunc *)
|
|
memory->srealloc(pfuncs,nfunc*sizeof(struct PyFunc),"python:pfuncs");
|
|
int n = strlen(name) + 1;
|
|
pfuncs[ifunc].name = new char[n];
|
|
strcpy(pfuncs[ifunc].name,name);
|
|
} else deallocate(ifunc);
|
|
|
|
pfuncs[ifunc].ninput = ninput;
|
|
pfuncs[ifunc].noutput = noutput;
|
|
|
|
if (!format && ninput+noutput)
|
|
error->all(FLERR,"Invalid python command");
|
|
else if (format && strlen(format) != ninput+noutput)
|
|
error->all(FLERR,"Invalid python command");
|
|
|
|
// process inputs as values or variables
|
|
|
|
pfuncs[ifunc].itype = new int[ninput];
|
|
pfuncs[ifunc].ivarflag = new int[ninput];
|
|
pfuncs[ifunc].ivalue = new int[ninput];
|
|
pfuncs[ifunc].dvalue = new double[ninput];
|
|
pfuncs[ifunc].svalue = new char*[ninput];
|
|
|
|
for (int i = 0; i < ninput; i++) {
|
|
pfuncs[ifunc].svalue[i] = NULL;
|
|
char type = format[i];
|
|
if (type == 'i') {
|
|
pfuncs[ifunc].itype[i] = INT;
|
|
if (strstr(istr[i],"v_") == istr[i]) {
|
|
pfuncs[ifunc].ivarflag[i] = 1;
|
|
int n = strlen(&istr[i][2]) + 1;
|
|
pfuncs[ifunc].svalue[i] = new char[n];
|
|
strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
|
|
} else {
|
|
pfuncs[ifunc].ivarflag[i] = 0;
|
|
pfuncs[ifunc].ivalue[i] = force->inumeric(FLERR,istr[i]);
|
|
}
|
|
} else if (type == 'f') {
|
|
pfuncs[ifunc].itype[i] = DOUBLE;
|
|
if (strstr(istr[i],"v_") == istr[i]) {
|
|
pfuncs[ifunc].ivarflag[i] = 1;
|
|
int n = strlen(&istr[i][2]) + 1;
|
|
pfuncs[ifunc].svalue[i] = new char[n];
|
|
strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
|
|
} else {
|
|
pfuncs[ifunc].ivarflag[i] = 0;
|
|
pfuncs[ifunc].dvalue[i] = force->numeric(FLERR,istr[i]);
|
|
}
|
|
} else if (type == 's') {
|
|
pfuncs[ifunc].itype[i] = STRING;
|
|
if (strstr(istr[i],"v_") == istr[i]) {
|
|
pfuncs[ifunc].ivarflag[i] = 1;
|
|
int n = strlen(&istr[i][2]) + 1;
|
|
pfuncs[ifunc].svalue[i] = new char[n];
|
|
strcpy(pfuncs[ifunc].svalue[i],&istr[i][2]);
|
|
} else {
|
|
pfuncs[ifunc].ivarflag[i] = 0;
|
|
int n = strlen(istr[i]) + 1;
|
|
pfuncs[ifunc].svalue[i] = new char[n];
|
|
strcpy(pfuncs[ifunc].svalue[i],istr[i]);
|
|
}
|
|
} else if (type == 'p') {
|
|
pfuncs[ifunc].ivarflag[i] = 0;
|
|
pfuncs[ifunc].itype[i] = PTR;
|
|
if (strcmp(istr[i],"SELF") != 0)
|
|
error->all(FLERR,"Invalid python command");
|
|
|
|
} else error->all(FLERR,"Invalid python command");
|
|
}
|
|
|
|
// process output as value or variable
|
|
|
|
pfuncs[ifunc].ovarname = NULL;
|
|
pfuncs[ifunc].longstr = NULL;
|
|
if (!noutput) return ifunc;
|
|
|
|
char type = format[ninput];
|
|
if (type == 'i') pfuncs[ifunc].otype = INT;
|
|
else if (type == 'f') pfuncs[ifunc].otype = DOUBLE;
|
|
else if (type == 's') pfuncs[ifunc].otype = STRING;
|
|
else error->all(FLERR,"Invalid python command");
|
|
|
|
if (length_longstr) {
|
|
if (pfuncs[ifunc].otype != STRING)
|
|
error->all(FLERR,"Python command length keyword "
|
|
"cannot be used unless output is a string");
|
|
pfuncs[ifunc].length_longstr = length_longstr;
|
|
pfuncs[ifunc].longstr = new char[length_longstr+1];
|
|
}
|
|
|
|
if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
|
|
int n = strlen(&ostr[2]) + 1;
|
|
pfuncs[ifunc].ovarname = new char[n];
|
|
strcpy(pfuncs[ifunc].ovarname,&ostr[2]);
|
|
|
|
return ifunc;
|
|
}
|
|
|
|
/* ------------------------------------------------------------------ */
|
|
|
|
void Python::deallocate(int i)
|
|
{
|
|
delete [] pfuncs[i].itype;
|
|
delete [] pfuncs[i].ivarflag;
|
|
delete [] pfuncs[i].ivalue;
|
|
delete [] pfuncs[i].dvalue;
|
|
for (int j = 0; j < pfuncs[i].ninput; j++)
|
|
delete [] pfuncs[i].svalue[j];
|
|
delete [] pfuncs[i].svalue;
|
|
delete [] pfuncs[i].ovarname;
|
|
delete [] pfuncs[i].longstr;
|
|
}
|