258 |
|
break; |
259 |
|
} |
260 |
|
return 0; |
261 |
+ |
} |
262 |
+ |
|
263 |
+ |
int MakeStamps::rigidBodyMembers( event* the_event ){ |
264 |
+ |
|
265 |
+ |
int i; |
266 |
+ |
|
267 |
+ |
if( the_event->evt.mbrs.nMembers > 0 ){ |
268 |
+ |
|
269 |
+ |
for (i = 0; i < the_event->evt.mbrs.nMembers; i++) { |
270 |
+ |
current_rigidbody->addMember( the_event->evt.mbrs.memberList[i]); |
271 |
+ |
} |
272 |
+ |
|
273 |
+ |
return 1; |
274 |
+ |
|
275 |
+ |
} else { |
276 |
+ |
the_event->err_msg = strdup( "MakeStamp error. No members in memberList " |
277 |
+ |
" for this rigidBody."); |
278 |
+ |
return 0; |
279 |
+ |
|
280 |
+ |
} |
281 |
|
} |
282 |
|
|
283 |
|
int MakeStamps::rigidBodyEnd( event* the_event ){ |
310 |
|
|
311 |
|
int MakeStamps::atomOrientation( event* the_event ){ |
312 |
|
|
313 |
< |
current_atom->setOrientation( the_event->evt.ornt.x, |
314 |
< |
the_event->evt.ornt.y, |
315 |
< |
the_event->evt.ornt.z ); |
313 |
> |
current_atom->setOrientation( the_event->evt.ornt.phi, |
314 |
> |
the_event->evt.ornt.theta, |
315 |
> |
the_event->evt.ornt.psi ); |
316 |
|
return 1; |
317 |
|
} |
318 |
|
|
404 |
|
} |
405 |
|
|
406 |
|
int MakeStamps::bondMembers( event* the_event ){ |
407 |
+ |
|
408 |
+ |
if( the_event->evt.mbrs.nMembers == 2 ){ |
409 |
+ |
|
410 |
+ |
current_bond->members( the_event->evt.mbrs.memberList[0], |
411 |
+ |
the_event->evt.mbrs.memberList[1] ); |
412 |
+ |
return 1; |
413 |
|
|
414 |
< |
current_bond->members( the_event->evt.mbrs.a, |
415 |
< |
the_event->evt.mbrs.b ); |
416 |
< |
return 1; |
414 |
> |
} else { |
415 |
> |
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
416 |
> |
" in bond"); |
417 |
> |
return 0; |
418 |
> |
|
419 |
> |
} |
420 |
> |
|
421 |
|
} |
422 |
|
|
423 |
|
int MakeStamps::bondConstraint( event* the_event ){ |
478 |
|
|
479 |
|
int MakeStamps::bendMembers( event* the_event ){ |
480 |
|
|
481 |
< |
current_bend->members( the_event->evt.mbrs.a, |
482 |
< |
the_event->evt.mbrs.b, |
483 |
< |
the_event->evt.mbrs.c ); |
484 |
< |
return 1; |
481 |
> |
|
482 |
> |
switch( the_event->evt.mbrs.nMembers ) { |
483 |
> |
case 3: |
484 |
> |
current_bend->members( the_event->evt.mbrs.memberList[0], |
485 |
> |
the_event->evt.mbrs.memberList[1], |
486 |
> |
the_event->evt.mbrs.memberList[2]); |
487 |
> |
return 1; |
488 |
> |
break; |
489 |
> |
case 2: |
490 |
> |
current_bend->members( the_event->evt.mbrs.memberList[0], |
491 |
> |
the_event->evt.mbrs.memberList[1], |
492 |
> |
0 ); |
493 |
> |
return 1; |
494 |
> |
break; |
495 |
> |
default: |
496 |
> |
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
497 |
> |
"in bend."); |
498 |
> |
return 0; |
499 |
> |
break; |
500 |
> |
} |
501 |
> |
return 0; |
502 |
|
} |
503 |
|
|
504 |
|
int MakeStamps::bendConstraint( event* the_event ){ |
559 |
|
|
560 |
|
int MakeStamps::torsionMembers( event* the_event ){ |
561 |
|
|
562 |
< |
current_torsion->members( the_event->evt.mbrs.a, |
563 |
< |
the_event->evt.mbrs.b, |
564 |
< |
the_event->evt.mbrs.c, |
565 |
< |
the_event->evt.mbrs.d ); |
566 |
< |
return 1; |
562 |
> |
if( the_event->evt.mbrs.nMembers == 4 ){ |
563 |
> |
|
564 |
> |
current_torsion->members( the_event->evt.mbrs.memberList[0], |
565 |
> |
the_event->evt.mbrs.memberList[1], |
566 |
> |
the_event->evt.mbrs.memberList[2], |
567 |
> |
the_event->evt.mbrs.memberList[3]); |
568 |
> |
return 1; |
569 |
> |
|
570 |
> |
} else { |
571 |
> |
the_event->err_msg = strdup( "MakeStamp error. Wrong number of members " |
572 |
> |
" in torsion"); |
573 |
> |
return 0; |
574 |
> |
|
575 |
> |
} |
576 |
|
} |
577 |
|
|
578 |
|
int MakeStamps::torsionConstraint( event* the_event ){ |
588 |
|
|
589 |
|
return 1; |
590 |
|
} |
535 |
– |
|
536 |
– |
int MakeStamps::newMember( event* the_event ){ |
537 |
– |
|
538 |
– |
current_member = new MemberStamp; |
539 |
– |
|
540 |
– |
the_event->err_msg = current_rigidbody->addMember( current_member, |
541 |
– |
the_event->evt.blk_index ); |
542 |
– |
if( the_event->err_msg != NULL ) return 0; |
543 |
– |
|
544 |
– |
return 1; |
545 |
– |
} |
546 |
– |
|
547 |
– |
int MakeStamps::memberAssign( event* the_event ){ |
548 |
– |
|
549 |
– |
switch( the_event->evt.asmt.asmt_type ){ |
550 |
– |
|
551 |
– |
case STRING: |
552 |
– |
current_member->assignString( the_event->evt.asmt.lhs, |
553 |
– |
the_event->evt.asmt.rhs.sval ); |
554 |
– |
return 1; |
555 |
– |
break; |
556 |
– |
|
557 |
– |
case DOUBLE: |
558 |
– |
current_member->assignDouble( the_event->evt.asmt.lhs, |
559 |
– |
the_event->evt.asmt.rhs.dval ); |
560 |
– |
return 1; |
561 |
– |
break; |
562 |
– |
|
563 |
– |
case INT: |
564 |
– |
current_member->assignInt( the_event->evt.asmt.lhs, |
565 |
– |
the_event->evt.asmt.rhs.ival ); |
566 |
– |
return 1; |
567 |
– |
break; |
568 |
– |
|
569 |
– |
default: |
570 |
– |
the_event->err_msg = strdup( "MakeStamp error. Invalid member" |
571 |
– |
" assignment type" ); |
572 |
– |
return 0; |
573 |
– |
break; |
574 |
– |
} |
575 |
– |
return 0; |
576 |
– |
} |
577 |
– |
|
578 |
– |
int MakeStamps::memberEnd( event* the_event ){ |
579 |
– |
|
580 |
– |
the_event->err_msg = current_member->checkMe(); |
581 |
– |
if( the_event->err_msg != NULL ) return 0; |
582 |
– |
|
583 |
– |
return 1; |
584 |
– |
} |