static int
PyFFEnergyTerm_init(PyObject *self_po, PyObject *args, PyObject *kw)
{
PyFFEnergyTermObject *self = (PyFFEnergyTermObject *)self_po;
char *name;
PyObject *universe;
PyObject *term_names;
int thread_safe = 0;
int i;
if (! PyArg_ParseTuple(args, "OsO!|i",
&universe, &name,
&PyTuple_Type, &term_names,
&thread_safe))
return -1;
self->nterms = (int)PyTuple_Size(term_names);
if (self->nterms == 0) {
PyErr_SetString(PyExc_ValueError, "at least one term name required");
return -1;
}
if (self->nterms > MMTK_MAX_TERMS) {
PyErr_SetString(PyExc_ValueError, "too many terms");
return -1;
}
self->universe_spec = (PyUniverseSpecObject *)
PyObject_GetAttrString(universe, "_spec");
if (self->universe_spec == NULL)
return -1;
Py_INCREF(self->universe_spec);
self->evaluator_name = allocstring(name);
if (self->evaluator_name == NULL) {
PyErr_NoMemory();
return -1;
}
for (i = 0; i < self->nterms; i++) {
PyObject *name = PyTuple_GetItem(term_names, (Py_ssize_t)i);
if (!PyString_Check(name)) {
PyErr_SetString(PyExc_TypeError, "term names must be strings");
return -1;
}
self->term_names[i] = allocstring(PyString_AsString(name));
if (self->term_names[i] == NULL) {
PyErr_NoMemory();
return -1;
}
}
self->thread_safe = thread_safe;
return 0;
}
struct symbol*
setsymbol(const char *symname, struct value *val)
{
struct symbol *sym;
/* search for a matching symbol name */
sym = findsymbol(symname);
/* if there isn't one, add a new to the end of the list */
if(!sym){
sym = getlastsymbol();
sym->sym_next = xmalloc(sizeof(struct symbol));
sym = sym->sym_next;
/* set the name, ensure list integrity and move along as
* if nothing happened */
sym->name = allocstring(symname);
sym->sym_next = NULL;
}
/* if a symbol existed, clear the old value */
else freeval(&sym->val);
setval(&sym->val, val);
return sym;
}
static PyObject *
PoseDihedralTerm(PyObject *dummy, PyObject *args)
{
PyFFEnergyTermObject *self;
char *name = "pose dihedral angle";
self = PyFFEnergyTerm_New();
if (self == NULL)
return NULL;
if (!PyArg_ParseTuple(args, "O!OO|s",
&PyUniverseSpec_Type, &self->universe_spec,
&self->data[0], &self->data[1],
&name))
return NULL;
self->evaluator_name = "pose dihedral angle";
self->term_names[0] = allocstring(name);
if (self->term_names[0] == NULL)
return PyErr_NoMemory();
Py_INCREF(self->universe_spec);
Py_INCREF(self->data[0]);
Py_INCREF(self->data[1]);
self->n = ((PyArrayObject *)self->data[0])->dimensions[0];
self->nterms = 1;
self->eval_func = pose_dihedral_evaluator;
self->threaded = 1;
self->thread_safe = 1;
self->nbarriers = 0;
self->parallelized = 1;
return (PyObject *)self;
}
String*
getregexp(int delim)
{
String *buf, *r;
int i, c;
buf = allocstring(0);
for(i=0; ; i++){
if((c = getch())=='\\'){
if(nextc()==delim)
c = getch();
else if(nextc()=='\\'){
Straddc(buf, c);
c = getch();
}
}else if(c==delim || c=='\n')
break;
if(i >= RBUFSIZE)
editerror("regular expression too long");
Straddc(buf, c);
}
if(c!=delim && c)
ungetch();
if(buf->n > 0){
patset = TRUE;
freestring(lastpat);
lastpat = buf;
}else
freestring(buf);
if(lastpat->n == 0)
editerror("no regular expression defined");
r = newstring(lastpat->n);
runemove(r->r, lastpat->r, lastpat->n); /* newstring put \0 at end */
return r;
}
static PyObject *
ListOfNParticleTerms(PyObject *args, ff_eterm_function f,
char *eval_name, char *default_term_name)
{
PyFFEnergyTermObject *self;
char *name = default_term_name;
self = PyFFEnergyTerm_New();
if (self == NULL)
return NULL;
if (!PyArg_ParseTuple(args, "O!OO|s",
&PyUniverseSpec_Type, &self->universe_spec,
&self->data[0], &self->data[1],
&name))
return NULL;
self->evaluator_name = eval_name;
self->term_names[0] = allocstring(name);
if (self->term_names[0] == NULL)
return PyErr_NoMemory();
Py_INCREF(self->universe_spec);
Py_INCREF(self->data[0]); /* indices */
Py_INCREF(self->data[1]); /* parameters */
self->n = ((PyArrayObject *)self->data[0])->dimensions[0];
self->nterms = 1;
self->eval_func = f;
self->threaded = 1;
self->thread_safe = 1;
self->nbarriers = 0;
self->parallelized = 1;
return (PyObject *)self;
}
String*
newstring(int n)
{
String *p;
p = allocstring(n);
inslist(&stringlist, stringlist.nused, p);
return p;
}
static void ReadListFile(struct GlobalVars *gv,char *name,uint16_t flags)
/* read a file, which contains a list of object file names */
{
FILE *f;
struct InputFile *ifn;
int c;
char buf[256],*n=NULL;
if (f = fopen(name,"r")) {
do {
int len = 0;
c = fgetc(f);
if (c == '\"') { /* read file name in quotes */
n = buf;
len = 0;
while ((c = fgetc(f))!=EOF && c!='\"') {
if (len < 255) {
len++;
*n++ = c;
}
}
}
else if (c > ' ') {
if (n == NULL) {
n = buf;
len = 0;
}
if (len < 255) {
len++;
*n++ = c;
}
}
if (c<=' ' && n) { /* file name ends here */
*n = 0;
ifn = alloc(sizeof(struct InputFile));
ifn->name = allocstring(buf);
ifn->lib = FALSE;
ifn->flags = flags;
addtail(&gv->inputlist,&ifn->n);
n = NULL;
}
}
while (c != EOF);
fclose(f);
}
else
error(8,name); /* cannot open */
}
static void vobj_readconv(struct GlobalVars *gv,struct LinkFile *lf)
{
if (lf->type == ID_LIBARCH) {
if (ar_init(&ai,(char *)lf->data,lf->length,lf->filename)) {
while (ar_extract(&ai)) {
lf->objname = allocstring(ai.name);
vobj_read(gv,lf,(uint8_t *)ai.data);
}
}
else
ierror("vobj_readconv(): archive %s corrupted since last access",
lf->pathname);
}
else {
lf->objname = lf->filename;
vobj_read(gv,lf,lf->data);
}
}
void
editcmd(Text *ct, Rune *r, uint n)
{
char *err;
if(n == 0)
return;
if(2*n > RBUFSIZE){
warning(nil, "string too long\n");
return;
}
allwindows(alleditinit, nil);
if(cmdstartp)
free(cmdstartp);
cmdstartp = runemalloc(n+2);
runemove(cmdstartp, r, n);
if(r[n] != '\n')
cmdstartp[n++] = '\n';
cmdstartp[n] = '\0';
cmdendp = cmdstartp+n;
cmdp = cmdstartp;
if(ct->w == nil)
curtext = nil;
else
curtext = &ct->w->body;
resetxec();
if(editerrc == nil){
editerrc = chancreate(sizeof(char*), 0);
lastpat = allocstring(0);
}
threadcreate(editthread, nil, STACK);
err = recvp(editerrc);
editing = Inactive;
if(err != nil){
if(err[0] != '\0')
warning(nil, "Edit: %s\n", err);
free(err);
}
/* update everyone whose edit log has data */
allwindows(allupdate, nil);
}
/* The next function is meant to be called from Python. It creates the
energy term object at the C level and stores all the parameters in
there in a form that is convient to access for the C routine above.
This is the routine that is imported into and called by the Python
module, HarmonicOscillatorFF.py. */
static PyObject *
HarmonicOscillatorTerm(PyObject *dummy, PyObject *args)
{
PyFFEnergyTermObject *self;
int atom_index;
double x, y, z;
double force_constant;
/* Create a new energy term object and return if the creation fails. */
self = PyFFEnergyTerm_New();
if (self == NULL)
return NULL;
/* Convert the parameters to C data types. */
if (!PyArg_ParseTuple(args, "O!idddd",
&PyUniverseSpec_Type, &self->universe_spec,
&atom_index, &x, &y, &z, &force_constant))
return NULL;
/* We keep a reference to the universe_spec in the newly created
energy term object, so we have to increase the reference count. */
Py_INCREF(self->universe_spec);
/* A pointer to the evaluation routine. */
self->eval_func = harmonic_evaluator;
/* The name of the energy term object. */
self->evaluator_name = "harmonic_oscillator";
/* The names of the individual energy terms - just one here. */
self->term_names[0] = allocstring("harmonic_oscillator");
if (self->term_names[0] == NULL)
return PyErr_NoMemory();
self->nterms = 1;
/* self->param is a storage area for parameters. Note that there
are only 40 slots (double) there, if you need more space, you can use
self->data, an array for up to 40 Python object pointers. */
self->param[0] = x;
self->param[1] = y;
self->param[2] = z;
self->param[3] = force_constant;
self->param[4] = (double) atom_index;
/* Return the energy term object. */
return (PyObject *)self;
}
/* The next function is meant to be called from Python. It creates the
energy term object at the C level and stores all the parameters in
there in a form that is convient to access for the C routine above.
This is the routine that is imported into and called by the Python
module, ElectricField.py. */
static PyObject *
ElectricFieldTerm_z(PyObject *dummy, PyObject *args)
{
PyFFEnergyTermObject *self;
PyArrayObject *charges;
double z;
/* Create a new energy term object and return if the creation fails. */
self = PyFFEnergyTerm_New();
if (self == NULL)
return NULL;
/* Convert the parameters to C data types. */
if (!PyArg_ParseTuple(args, "O!O!d",
&PyUniverseSpec_Type, &self->universe_spec,
&PyArray_Type, &charges, &z))
return NULL;
/* We keep a reference to the universe_spec in the newly created
energy term object, so we have to increase the reference count. */
Py_INCREF(self->universe_spec);
/* A pointer to the evaluation routine. */
self->eval_func = ef_evaluator;
/* The name of the energy term object. */
self->evaluator_name = "electric_field_z";
/* The names of the individual energy terms - just one here. */
self->term_names[0] = allocstring("electric_field_z");
if (self->term_names[0] == NULL)
return PyErr_NoMemory();
self->nterms = 1;
/* self->param is a storage area for parameters. Note that there
are only 40 slots (double) there. */
self->param[2] = z;
/* self->data is the other storage area for parameters. There are
40 Python object slots there */
self->data[0] = (PyObject *)charges;
Py_INCREF(charges);
/* Return the energy term object. */
return (PyObject *)self;
}
static void armle_readconv(struct GlobalVars *gv,struct LinkFile *lf)
/* Read ELF-ARM little-endian executable / object / shared obj. */
{
if (lf->type == ID_LIBARCH) {
struct ar_info ai;
if (ar_init(&ai,(char *)lf->data,lf->length,lf->filename)) {
while (ar_extract(&ai)) {
lf->objname = allocstring(ai.name);
elf32_check_ar_type(fff[lf->format],lf->pathname,
(struct Elf32_Ehdr *)ai.data,
ELFCLASS32,ELFDATA2LSB,ELF_VER,1,EM_ARM);
elf32_parse(gv,lf,(struct Elf32_Ehdr *)ai.data,armle_reloc_elf2vlink);
}
}
else
ierror("armle_readconv(): archive %s corrupted since last access",
lf->pathname);
}
else {
lf->objname = lf->filename;
elf32_parse(gv,lf,(struct Elf32_Ehdr *)lf->data,armle_reloc_elf2vlink);
}
}
int
s_yylex()
{
register c;
register char *cp;
int f;
char delim;
if (yylineno == 0)
incrlineno();
while(1) {
/*
* skip white space
*/
if (c = lookaheadchar ) {
lookaheadchar = 0;
}
else
c = readkey();
cp = yytext;
while (c == ' ' || c == '\t' || c == 0 || c == 12 /* FF */) {
c = readkey();
}
yytext[0] = c; yytext[1] = yytext[2] = 0;
if( isascii(c) && (isalpha( c ) || c == '_') ) {
do {
*cp++ = c;
c = readkey();
} while (isascii(c) && (isalnum(c) || c == '_'));
*cp = 0;
lookaheadchar = c;
c = look_kw(yytext);
clearla();
if (c == 0) {
yylval.strval = allocstring(yytext);
return (YID);
}
return c;
}
else if( isascii(c) && isdigit(c) ) {
f = 0;
do {
*cp++ = c;
c = readkey();
} while (isascii(c) && isdigit(c));
if (c == '.') {
c = readkey();
if (c == '.') {
*cp = 0;
lookaheadchar = YDOTDOT;
yylval.strval = allocstring(yytext);
return (YINT);
}
infpnumb:
f++;
*cp++ = '.';
if (!isascii(c) || !isdigit(c)) {
scanerror("syntax error: digits required after decimal point");
*cp++ = '0';
} else
while (isdigit(c)) {
*cp++ = c;
c = readkey();
}
}
if (c == 'e' || c == 'E') {
f++;
*cp++ = c;
if ((c = lookaheadchar) == 0)
c = readkey();
if (c == '+' || c == '-') {
*cp++ = c;
c = readkey();
}
if (!isascii(c) || !isdigit(c)) {
scanerror("syntax error: digits required in exponent");
*cp++ = '0';
} else
while (isascii(c) && isdigit(c)) {
*cp++ = c;
c = readkey();
}
}
*cp = 0;
lookaheadchar = c;
clearla();
yylval.strval = allocstring(yytext);
if (f)
return (YNUMB);
return (YINT);
}
printt2("Select on char %d - %c\n", c, c );
switch (c) {
case EOF:
return 0;
case ' ':
case '\t':
case 12: /* form feed */
break;
case '"':
case '\'':
*cp++ = delim = c;
do {
do {
c = readkey();
if (c == '\n' || c == EOFCHAR) {
scanerror("syntax error: unmatched quote for string" );
if (cp == yytext)
*cp++ = ' ', cp++;
return YILLCH;
}
*cp++ = c;
} while (c != delim);
c = readkey();
} while (c == delim);
if( c == '^' || c== '#' ) {
par_error( "Can't imbed ^A or #nnn codes in strings. Try concatenating strings together\n" );
}
*--cp = 0;
#ifndef TURBO
if (cp == yytext && delim == '\'') {
scanerror("syntax error: null string not allowed");
*cp++ = ' ';
*cp++ = 0;
}
#endif
lookaheadchar = c;
clearla();
/* len of 2 means 1 char and 1 quote char */
if (delim == '"' || strlen(yytext) != 2) {
yylval.strval = allocstring(yytext);
return (YSTRING);
}
else {
yylval.intval = yytext[1];
return (YCHAR);
}
case '.':
c = readkey();
if (c == '.')
return (YDOTDOT);
if (isdigit(c)) {
scanerror("syntax error: digits required before decimal point");
*cp++ = '0';
goto infpnumb;
}
lookaheadchar = c;
clearla();
return '.';
case '\n':
break;
case '{': /* { ... } comment */
delim = '{';
comment:
c = readkey();
#ifdef TURBO
if (c == '$' && turbo_flag) {
f = scanturbo();
if (f >= 0)
return f;
}
else
#endif
if (c == '+') {
/* Stubs generated by alist, we know they use {} */
f = scanstub();
if (f == YC_BLCOMMENT) {
/* Kludge - throw away to keep grammar LALR.
* Doesn't matter since they will be generated
* in all appropriate places anyway.
*/
continue; /* outer while loop */
}
if (f >= 0)
return f;
}
else {
for (;;) {
if (delim=='{' && c == '}') {
break;
}
if (c == '\n') {
/* Break into one line pieces */
*cp++ = 0;
savecomment(yytext);
cp = yytext;
*cp = 0;
} else {
*cp++ = c;
if (c <= 0) {
/* nonterminated comment */
/* This "can't happen" */
fatal("Bug - nonterm comment");
}
}
c = readkey();
if (delim=='(' && c == ')' && cp[-1] == '*') {
*--cp = 0;
break;
}
}
*cp++ = 0;
}
/*
* Comments generated by the lister for procedure or
* function calls (in parens, ending in =) are ignored.
*/
if (parendepth <= 0 || cp[-2] != '=')
savecomment(yytext);
clearla();
cp = yytext;
*cp = 0;
if (allowcom)
return 0;
break;
case ':':
if ((c=readkey()) == '=') {
*++cp = c;
return YCOLEQUALS;
}
lookaheadchar = c;
clearla();
return ':';
case '(':
if ((c=readkey()) == '*') {
delim = '(';
goto comment;
}
lookaheadchar = c;
clearla();
parendepth++;
return '(';
case ')':
parendepth--;
return ')';
case '$':
while( isxdigit(c = readkey()) )
*++cp = c;
*++cp = 0;
lookaheadchar = c;
if( strlen(yytext) <= 1 )
return YILLCH;
yylval.strval = allocstring(yytext);
return YINT;
case '#':
c = readkey();
if( c == '$' ) {
unsigned hxnum;
while( isxdigit(c = readkey()) )
hxnum = (hxnum << 4) + ((c > '9') ? 9 : 0)
+ (c & 0xf);
lookaheadchar = c;
yylval.intval = hxnum;
return YCHAR;
}
else while (isdigit(c)) {
*++cp = c;
c = readkey();
}
*++cp = 0;
lookaheadchar = c;
yylval.intval = atoi(&yytext[1]);
return YCHAR;
case '^':
c = readkey();
if (strchr("\\_", c)) { /* others include []@^ */
yylval.intval = c & 0x1f;
return YCHAR;
}
else {
lookaheadchar = c;
yylval.intval = '^';
return YPTR;
}
case '@':
yylval.intval = '@';
return YPTR;
case ';':
case ',':
case '=':
case '*':
case '+':
case '/':
case '-':
case '[':
case ']':
case '<':
case '>':
case '_':
case '\\':
case '}': /* for DO..SET */
return c;
case YDOTDOT:
return YDOTDOT;
default:
if (c <= 0)
return (0);
do
lookaheadchar = readkey();
while (lookaheadchar == c);
clearla();
printt1("illegal char in scanner %o\n", c);
return (YILLCH);
}
} /* big while */
}
/* The next function is meant to be called from Python. It creates the
energy term object at the C level and stores all the parameters in
there in a form that is convient to access for the C routine above.
This is the routine that is imported into and called by the Python
module, OBC.py. */
static PyObject *
OBCTerm(PyObject *dummy, PyObject *args)
{
PyFFEnergyTermObject *self;
int numParticles;
PyArrayObject *charges;
PyArrayObject *atomicRadii;
PyArrayObject *scaleFactors;
double strength;
/* Create a new energy term object and return if the creation fails. */
self = PyFFEnergyTerm_New();
if (self == NULL)
return NULL;
/* Convert the parameters to C data types. */
if (!PyArg_ParseTuple(args, "O!idO!O!O!",
&PyUniverseSpec_Type, &self->universe_spec,
&numParticles, &strength,
&PyArray_Type, &charges,
&PyArray_Type, &atomicRadii,
&PyArray_Type, &scaleFactors))
return NULL;
/* We keep a reference to the universe_spec in the newly created
energy term object, so we have to increase the reference count. */
Py_INCREF(self->universe_spec);
/* A pointer to the evaluation routine. */
self->eval_func = ef_evaluator;
/* The name of the energy term object. */
self->evaluator_name = "OBC";
/* The names of the individual energy terms - just one here. */
self->term_names[0] = allocstring("OBC");
if (self->term_names[0] == NULL)
return PyErr_NoMemory();
self->nterms = 1;
struct ObcParameters* obcParameters = newObcParameters(
numParticles, strength, (double *)charges->data,
(double *)atomicRadii->data, (double *)scaleFactors->data);
struct ReferenceObc* obc = newReferenceObc(obcParameters);
/* self->param is a storage area for parameters. Note that there
are only 40 slots (double) there. */
self->param[0] = (double) numParticles;
self->param[1] = strength;
/* self->data is the other storage area for parameters. There are
40 Python object slots there */
self->data[0] = (PyObject *)charges;
Py_INCREF(charges);
self->data[1] = (PyObject *)atomicRadii;
Py_INCREF(atomicRadii);
self->data[2] = (PyObject *)scaleFactors;
Py_INCREF(scaleFactors);
self->data[3] = (PyObject *)obcParameters;
Py_INCREF(obcParameters); // Seems to increment the number of particles
setNumberOfAtoms(obcParameters, numParticles);
self->data[4] = (PyObject *)obc;
Py_INCREF(obc);
/* Return the energy term object. */
return (PyObject *)self;
}
