int parse_bondlist(NLEnergy *p, Tcl_Interp *interp,
Tcl_Obj *const obj, boolean invert) {
char *bondsel = Array_data(&(p->bondsel));
char *invsel = Array_data(&(p->invsel));
char *sel = (invert ? invsel : bondsel);
const int32 nbonds = Topology_bond_array_length(&(p->topo));
int32 id;
Tcl_Obj **objv;
int objc, n;
if (invert) {
memset(invsel, 0, nbonds);
}
if ((id=parse_bond(p,interp,obj)) >= 0) { /* could be a singleton */
sel[id] = TRUE;
}
else { /* could be a list of bonds */
if (TCL_ERROR==Tcl_ListObjGetElements(interp, obj, &objc, &objv)) {
return FAIL;
}
for (n = 0; n < objc; n++) {
if ((id=parse_bond(p,interp,objv[n])) < 0) {
return FAIL;
}
sel[id] = TRUE;
}
}
if (invert) {
for (id = 0; id < nbonds; id++) {
if (FALSE==invsel[id]) bondsel[id] = TRUE;
}
}
return OK;
}
void read_str_file()
{
int len = 1024;
int readed = -1;
STR buff;
int file_line = 0;
FILE* str_file;
if( str_filename == NULL ) UNERR("str_filename not defined");
buff = (STR) malloc( sizeof(char) * len );
CHMEM(buff);
str_file = fopen( str_filename, "r" );
if( str_file == NULL ) UNERR("Can't open str-file");
while( fgets( buff, len, str_file ) )
{
if( readed ) /*Non empty line*/
{
char* pos = strchr( buff, COMMENT_SIGN );
char* keyword;
file_line++;
if( pos ) *pos = '\0'; /* 'remove' comment */
if( !strlen(buff) ) continue;
keyword = strtok( buff, " \t\n" );
if( !keyword ) continue; /* ok we have only spaces and tabs */
if( strcmp( keyword , SUB_TAG ) == 0 )
{
parse_sub();
}
else if( strcmp( keyword, BOND_TAG ) == 0 )
{
parse_bond();
}
else if( strcmp( keyword, ANGLE_TAG ) == 0 )
{
parse_angle();
}
else if( strcmp( keyword, DIHE_TAG ) == 0 )
{
parse_dihe();
}
else
{
warning( keyword, __FILE__, __LINE__ );
UNERR( "Unknow tag in str file" );
}
}
}
end_sub();
end_angle();
end_angle_cos();
end_dihe();
end_dihe_angle();
end_bond();
free( buff );
fclose( str_file );
center_coords();/* Center coordinates */
}
