void gettab (char *name)
{
char line [LINESZ];
FILE *fd;
int i, o, oe, n, ne;
fd = fopen (name, "r");
if (! fd) {
fprintf (stderr, "cannot open %s\n", name);
exit (-1);
}
for (i=0; i<=255; ++i)
tab[i] = i;
while (fgets (line, sizeof (line), fd)) {
if (! getvalues (line, &o, &oe, &n, &ne))
continue;
if (ne == n)
for (i=o; i<=oe; ++i)
tab[i] = n;
else
for (i=o; i<=oe; ++i)
tab[i] = n++;
}
fclose (fd);
}
int generateRandom(char* filename,int* values)
{
Recipe* r=readRecipe(filename); //read files;
int resul=getvalues(r, values);
freeRecipe(r);
return resul;// get list of int
}
// getvalues(category, labeldict) -> list
// returns list containing value of label for every frame in the label
// if the label contains atoms from more than one molecule, only the first
// molecule is cycled (this the behavior of GeometryMol).
// XXX Note: this command is bad: the GeometryMol::calculate_all method
// twiddles the frame of the molecule, so this command isn't read only as
// its semantics would imply. But it should be possible to fix this
// in GeometryMol.
static PyObject *label_getvalues(PyObject *self, PyObject *args) {
char *type;
PyObject *labeldict;
if (!PyArg_ParseTuple(args, (char *)"sO!:label.getvalues",
&type, &PyDict_Type, &labeldict))
return NULL;
VMDApp *app = get_vmdapp();
int cat = app->geometryList->geom_list_index(type);
if (cat < 0) {
PyErr_SetString(PyExc_ValueError, (char *)"Unknown label category");
return NULL;
}
GeomListPtr glist = app->geometryList->geom_list(cat);
int gnum = glist->num();
for (int i=0; i<gnum; i++) {
if (dict2geom(labeldict, (*glist)[i]))
return getvalues((*glist)[i]);
}
PyErr_SetString(PyExc_ValueError, (char *)"Invalid label");
return NULL;
}
static void lineparse()
{
char* tokn, *env, *envName, *tmp1, *tmp2;
long l, in_template;
varname[0] = '\0';
objname[0] = '\0';
if (!strcmp(tok1,"end")) {strcpy(curstruct,"--"); in_template = 0;}
if (!strcmp(tok1,"structure")) {strcpy(curstruct,tok2);}
if (!strcmp(tok1,"database")) ;
if (!strcmp(tok1,"incname")) ;
if (!strcmp(tok1,"index")) ;
if (!strcmp(tok1,"provide")) ;
if (!strcmp(tok1,"parent")) ;
if (!strcmp(tok1,"child")) ;
if (!strcmp(tok1,"dimension")) ;
if (!strcmp(tok1,"template")) {in_template = 1; strcpy(curstruct,tok2);
n_instance = 0;}
if (!strcmp(tok1,"command")) {in_template = 1; strcpy(curstruct,tok2);}
if (!strcmp(tok1,"include")) { /* switch input to specified file */
/*
** Commented out, we use absolute path name in the includes.
** This allows us to go to more than one directory..
*/
/* strcpy(filename,dbpath); */
/* strcat(filename,tok2); */
/*
** We now implement translation of environmental variable
**
*/
if (tok2[0] == '$') {
tmp1 = strchr(&tok2[1], '/');
if (tmp1 == NULL) {
fprintf(stderr, "DBin error, Unkonw path %s\n", tok2);
return;
}
envName = (char *) malloc(sizeof(char) * (strlen(tok2)+1));
strcpy(envName, &tok2[1]);
tmp2 = strchr(envName, '/'); *tmp2 = '\0';
env = getenv(envName);
free(envName);
if (env == NULL) {
fprintf(stderr, "DBin error, Unkonw path %s\n", tok2);
return;
}
strcpy(filename,env); l = strlen(env); filename[l] = '/'; l++;
strcpy(&filename[l], tmp1);
} else strcpy(filename, tok2);
inc_depth++;
}
if (!strcmp(tok1,"make")) {
n_instance++;
strcpy(varname,"TEMPLATE_");
strcat(varname,stlower(tok2));
}
if (!strcmp(tok1,"define")) {
/* get first token (name) from values list */
tokn = token(&values," \t");
strcpy(varname,"TEMPLATE_");
strcat(varname,tok2);
strcpy(objname,tok2);
strcat(objname,"_");
strcat(objname,tokn);
}
if (!strcmp(tok1,"call")) {
/* get first token (name) from values list */
tokn = token(&values," \t");
strcpy(varname,"COMMAND_");
strcat(varname,tok2);
}
if (!strncmp(tok1,"int",3) || !strcmp(tok1,"real") || !strcmp(tok1,"double") ||
!strncmp(tok1,"char",4) || !strcmp(tok1,"material") ) {
if ((! strncmp(curstruct,"--",2)) && (in_template == 0)) {
fprintf(stdout,"dbin: Parameter \"%s\" not in structure; ignored:\n",
tok2);
fprintf(stdout," %s\n",line);
} else {
/* parse values */
strcpy(varname,curstruct);
strcat(varname,".");
strcat(varname,tok2);
getvalues();
}
}
}
