ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/trunk/src/mdParser/MDTreeParser.cpp

Comparing trunk/src/mdParser/MDTreeParser.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 2046 by gezelter, Tue Dec 2 22:11:04 2014 UTC

#	Line 1 | Line 1
1	<	/* $ANTLR 2.7.7 (20120725): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */
1	>	/* $ANTLR 2.7.7 (20141024): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */
2		#include "MDTreeParser.hpp"
3		#include <antlr/Token.hpp>
4		#include <antlr/AST.hpp>
#	Line 145 | Line 145 | void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE(
145		ANTLR_USE_NAMESPACE(antlr)RefAST tmp2_AST_in = _t;
146		match(_t,COMPONENT);
147		_t = _t->getFirstChild();
148	<	#line 72 "MDTreeParser.g"
148	>	#line 70 "MDTreeParser.g"
149		Component* currComponet = new Component(); blockStack.push(currComponet);
150		#line 151 "MDTreeParser.cpp"
151		{ // ( ... )*
#	Line 168 | Line 168 | void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE(
168		_t = _t->getNextSibling();
169		_t = __t10;
170		_t = _t->getNextSibling();
171	<	#line 74 "MDTreeParser.g"
171	>	#line 72 "MDTreeParser.g"
172		blockStack.top()->validate();blockStack.pop(); currConf->addComponent(currComponet);
173		#line 174 "MDTreeParser.cpp"
174		}
#	Line 188 | Line 188 | void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(a
188		ANTLR_USE_NAMESPACE(antlr)RefAST tmp4_AST_in = _t;
189		match(_t,MOLECULE);
190		_t = _t->getFirstChild();
191	<	#line 103 "MDTreeParser.g"
191	>	#line 101 "MDTreeParser.g"
192		MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);
193		#line 194 "MDTreeParser.cpp"
194		{ // ( ... )*
#	Line 211 | Line 211 | void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(a
211		_t = _t->getNextSibling();
212		_t = __t34;
213		_t = _t->getNextSibling();
214	<	#line 105 "MDTreeParser.g"
214	>	#line 103 "MDTreeParser.g"
215		blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp);
216		#line 217 "MDTreeParser.cpp"
217		}
#	Line 231 | Line 231 | void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC
231		ANTLR_USE_NAMESPACE(antlr)RefAST tmp6_AST_in = _t;
232		match(_t,ZCONSTRAINT);
233		_t = _t->getFirstChild();
234	<	#line 77 "MDTreeParser.g"
234	>	#line 75 "MDTreeParser.g"
235		ZConsStamp* currZConsStamp = new ZConsStamp(); blockStack.push(currZConsStamp);
236		#line 237 "MDTreeParser.cpp"
237		{ // ( ... )*
#	Line 254 | Line 254 | void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC
254		_t = _t->getNextSibling();
255		_t = __t14;
256		_t = _t->getNextSibling();
257	<	#line 79 "MDTreeParser.g"
257	>	#line 77 "MDTreeParser.g"
258		blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp);
259		#line 260 "MDTreeParser.cpp"
260		}
#	Line 274 | Line 274 | void MDTreeParser::restraintblock(ANTLR_USE_NAMESPACE(
274		ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t;
275		match(_t,RESTRAINT);
276		_t = _t->getFirstChild();
277	<	#line 82 "MDTreeParser.g"
277	>	#line 80 "MDTreeParser.g"
278		RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp);
279		#line 280 "MDTreeParser.cpp"
280		{ // ( ... )*
#	Line 297 | Line 297 | void MDTreeParser::restraintblock(ANTLR_USE_NAMESPACE(
297		_t = _t->getNextSibling();
298		_t = __t18;
299		_t = _t->getNextSibling();
300	<	#line 84 "MDTreeParser.g"
300	>	#line 82 "MDTreeParser.g"
301		blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp);
302		#line 303 "MDTreeParser.cpp"
303		}
#	Line 317 | Line 317 | void MDTreeParser::flucqblock(ANTLR_USE_NAMESPACE(antl
317		ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t;
318		match(_t,FLUCQ);
319		_t = _t->getFirstChild();
320	<	#line 87 "MDTreeParser.g"
320	>	#line 85 "MDTreeParser.g"
321		FluctuatingChargeParameters* flucQpars = new FluctuatingChargeParameters(); blockStack.push(flucQpars);
322		#line 323 "MDTreeParser.cpp"
323		{ // ( ... )*
#	Line 340 | Line 340 | void MDTreeParser::flucqblock(ANTLR_USE_NAMESPACE(antl
340		_t = _t->getNextSibling();
341		_t = __t22;
342		_t = _t->getNextSibling();
343	<	#line 89 "MDTreeParser.g"
343	>	#line 87 "MDTreeParser.g"
344		blockStack.top()->validate();blockStack.pop(); currConf->addFluctuatingChargeParameters(flucQpars);
345		#line 346 "MDTreeParser.cpp"
346		}
#	Line 360 | Line 360 | void MDTreeParser::rnemdblock(ANTLR_USE_NAMESPACE(antl
360		ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t;
361		match(_t,RNEMD);
362		_t = _t->getFirstChild();
363	<	#line 92 "MDTreeParser.g"
363	>	#line 90 "MDTreeParser.g"
364		RNEMDParameters* rnemdPars = new RNEMDParameters(); blockStack.push(rnemdPars);
365		#line 366 "MDTreeParser.cpp"
366		{ // ( ... )*
#	Line 383 | Line 383 | void MDTreeParser::rnemdblock(ANTLR_USE_NAMESPACE(antl
383		_t = _t->getNextSibling();
384		_t = __t26;
385		_t = _t->getNextSibling();
386	<	#line 94 "MDTreeParser.g"
386	>	#line 92 "MDTreeParser.g"
387		blockStack.top()->validate();blockStack.pop(); currConf->addRNEMDParameters(rnemdPars);
388		#line 389 "MDTreeParser.cpp"
389		}
#	Line 403 | Line 403 | void MDTreeParser::minimizerblock(ANTLR_USE_NAMESPACE(
403		ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t;
404		match(_t,MINIMIZER);
405		_t = _t->getFirstChild();
406	<	#line 97 "MDTreeParser.g"
406	>	#line 95 "MDTreeParser.g"
407		MinimizerParameters* minimizerPars = new MinimizerParameters(); blockStack.push(minimizerPars);
408		#line 409 "MDTreeParser.cpp"
409		{ // ( ... )*
#	Line 426 | Line 426 | void MDTreeParser::minimizerblock(ANTLR_USE_NAMESPACE(
426		_t = _t->getNextSibling();
427		_t = __t30;
428		_t = _t->getNextSibling();
429	<	#line 99 "MDTreeParser.g"
429	>	#line 97 "MDTreeParser.g"
430		blockStack.top()->validate();blockStack.pop(); currConf->addMinimizerParameters(minimizerPars);
431		#line 432 "MDTreeParser.cpp"
432		}
#	Line 448 | Line 448 | void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)
448
449		int ival;
450		RealType dval, x, y, z;
451	<	Vector3d dvec;
451	>	std::vector<RealType> dvec;
452
453		#line 454 "MDTreeParser.cpp"
454
#	Line 474 | Line 474 | void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)
474		#line 57 "MDTreeParser.g"
475		blockStack.top()->assign(id->getText(), dval);
476		#line 477 "MDTreeParser.cpp"
477	–	break;
478	–	}
479	–	case LPAREN:
480	–	{
481	–	ANTLR_USE_NAMESPACE(antlr)RefAST __t8 = _t;
482	–	ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t;
483	–	match(_t,LPAREN);
484	–	_t = _t->getFirstChild();
485	–	x=doubleNumber(_t);
486	–	_t = _retTree;
487	–	ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t;
488	–	match(_t,COMMA);
489	–	_t = _t->getNextSibling();
490	–	y=doubleNumber(_t);
491	–	_t = _retTree;
492	–	ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t;
493	–	match(_t,COMMA);
494	–	_t = _t->getNextSibling();
495	–	z=doubleNumber(_t);
496	–	_t = _retTree;
497	–	ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t;
498	–	match(_t,RPAREN);
499	–	_t = _t->getNextSibling();
500	–	_t = __t8;
501	–	_t = _t->getNextSibling();
502	–	#line 59 "MDTreeParser.g"
503	–	dvec.x() = x;
504	–	dvec.y() = y;
505	–	dvec.z() = z;
506	–	blockStack.top()->assign(id->getText(), dvec);
507	–
508	–	#line 509 "MDTreeParser.cpp"
477		break;
478		}
479		case ID:
#	Line 513 | Line 481 | void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)
481		str1 = _t;
482		match(_t,ID);
483		_t = _t->getNextSibling();
484	<	#line 64 "MDTreeParser.g"
484	>	#line 58 "MDTreeParser.g"
485		blockStack.top()->assign(id->getText(), str1->getText());
486	<	#line 519 "MDTreeParser.cpp"
486	>	#line 487 "MDTreeParser.cpp"
487		break;
488		}
489		case StringLiteral:
#	Line 523 | Line 491 | void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)
491		str2 = _t;
492		match(_t,StringLiteral);
493		_t = _t->getNextSibling();
494	<	#line 65 "MDTreeParser.g"
494	>	#line 59 "MDTreeParser.g"
495		std::string s =  str2->getText();
496		s = s.substr(1, s.length()-2);
497		blockStack.top()->assign(id->getText(),s);
498
499	<	#line 532 "MDTreeParser.cpp"
499	>	#line 500 "MDTreeParser.cpp"
500		break;
501		}
502	+	case LPAREN:
503	+	{
504	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t8 = _t;
505	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t;
506	+	match(_t,LPAREN);
507	+	_t = _t->getFirstChild();
508	+	dvec=doubleNumberTuple(_t);
509	+	_t = _retTree;
510	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t;
511	+	match(_t,RPAREN);
512	+	_t = _t->getNextSibling();
513	+	_t = __t8;
514	+	_t = _t->getNextSibling();
515	+	#line 64 "MDTreeParser.g"
516	+
517	+	blockStack.top()->assign(id->getText(), dvec);
518	+
519	+	#line 520 "MDTreeParser.cpp"
520	+	break;
521	+	}
522		default:
523		{
524		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 546 | Line 534 | int  MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)
534		}
535
536		int  MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
537	<	#line 294 "MDTreeParser.g"
537	>	#line 349 "MDTreeParser.g"
538		int ival;
539	<	#line 552 "MDTreeParser.cpp"
539	>	#line 540 "MDTreeParser.cpp"
540		ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
541		ANTLR_USE_NAMESPACE(antlr)RefAST i1 = ANTLR_USE_NAMESPACE(antlr)nullAST;
542		ANTLR_USE_NAMESPACE(antlr)RefAST i2 = ANTLR_USE_NAMESPACE(antlr)nullAST;
#	Line 562 | Line 550 | int  MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)
550		i1 = _t;
551		match(_t,NUM_INT);
552		_t = _t->getNextSibling();
553	<	#line 295 "MDTreeParser.g"
553	>	#line 350 "MDTreeParser.g"
554		ival = lexi_cast<int>(i1->getText());
555	<	#line 568 "MDTreeParser.cpp"
555	>	#line 556 "MDTreeParser.cpp"
556		break;
557		}
558		case NUM_LONG:
#	Line 572 | Line 560 | int  MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)
560		i2 = _t;
561		match(_t,NUM_LONG);
562		_t = _t->getNextSibling();
563	<	#line 296 "MDTreeParser.g"
563	>	#line 351 "MDTreeParser.g"
564		ival = lexi_cast<int>(i2->getText());
565	<	#line 578 "MDTreeParser.cpp"
565	>	#line 566 "MDTreeParser.cpp"
566		break;
567		}
568		default:
#	Line 593 | Line 581 | RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE
581		}
582
583		RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
584	<	#line 306 "MDTreeParser.g"
584	>	#line 361 "MDTreeParser.g"
585		RealType dval;
586	<	#line 599 "MDTreeParser.cpp"
586	>	#line 587 "MDTreeParser.cpp"
587		ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
588		ANTLR_USE_NAMESPACE(antlr)RefAST d1 = ANTLR_USE_NAMESPACE(antlr)nullAST;
589		ANTLR_USE_NAMESPACE(antlr)RefAST d2 = ANTLR_USE_NAMESPACE(antlr)nullAST;
#	Line 609 | Line 597 | RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE
597		d1 = _t;
598		match(_t,NUM_FLOAT);
599		_t = _t->getNextSibling();
600	<	#line 307 "MDTreeParser.g"
600	>	#line 362 "MDTreeParser.g"
601		dval = lexi_cast<RealType>(d1->getText());
602	<	#line 615 "MDTreeParser.cpp"
602	>	#line 603 "MDTreeParser.cpp"
603		break;
604		}
605		case NUM_DOUBLE:
#	Line 619 | Line 607 | RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE
607		d2 = _t;
608		match(_t,NUM_DOUBLE);
609		_t = _t->getNextSibling();
610	<	#line 308 "MDTreeParser.g"
610	>	#line 363 "MDTreeParser.g"
611		dval = lexi_cast<RealType>(d2->getText());
612	<	#line 625 "MDTreeParser.cpp"
612	>	#line 613 "MDTreeParser.cpp"
613		break;
614		}
615		default:
#	Line 639 | Line 627 | RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE
627		return dval;
628		}
629
630	<	RealType  MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
631	<	#line 300 "MDTreeParser.g"
630	>	vector<RealType>  MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
631	>	#line 333 "MDTreeParser.g"
632	>	vector<RealType> dvec;
633	>	#line 634 "MDTreeParser.cpp"
634	>	ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
635	>	#line 333 "MDTreeParser.g"
636	>
637		RealType dval;
645	–	#line 646 "MDTreeParser.cpp"
646	–	ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
647	–	ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST;
648	–	ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST;
638
639	+	#line 640 "MDTreeParser.cpp"
640	+
641		try {      // for error handling
642	<	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
643	<	_t = ASTNULL;
644	<	switch ( _t->getType()) {
645	<	case NUM_INT:
646	<	case NUM_LONG:
647	<	{
648	<	ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
649	<	intConst(_t);
650	<	_t = _retTree;
651	<	#line 301 "MDTreeParser.g"
652	<	dval = lexi_cast<RealType>(ic->getText());
653	<	#line 663 "MDTreeParser.cpp"
654	<	break;
655	<	}
656	<	case NUM_FLOAT:
657	<	case NUM_DOUBLE:
658	<	{
668	<	fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
669	<	floatConst(_t);
670	<	_t = _retTree;
671	<	#line 302 "MDTreeParser.g"
672	<	dval = lexi_cast<RealType>(fc->getText());
673	<	#line 674 "MDTreeParser.cpp"
674	<	break;
675	<	}
676	<	default:
677	<	{
678	<	throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
679	<	}
642	>	{ // ( ... )+
643	>	int _cnt122=0;
644	>	for (;;) {
645	>	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
646	>	_t = ASTNULL;
647	>	if (((_t->getType() >= NUM_INT && _t->getType() <= NUM_DOUBLE))) {
648	>	dval=doubleNumber(_t);
649	>	_t = _retTree;
650	>	#line 337 "MDTreeParser.g"
651	>	dvec.push_back(dval);
652	>	#line 653 "MDTreeParser.cpp"
653	>	}
654	>	else {
655	>	if ( _cnt122>=1 ) { goto _loop122; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);}
656	>	}
657	>
658	>	_cnt122++;
659		}
660	+	_loop122:;
661	+	}  // ( ... )+
662		}
663		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
664		reportError(ex);
#	Line 685 | Line 666 | RealType  MDTreeParser::doubleNumber(ANTLR_USE_NAMESPA
666		_t = _t->getNextSibling();
667		}
668		_retTree = _t;
669	<	return dval;
669	>	return dvec;
670		}
671
672		void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
#	Line 749 | Line 730 | void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPA
730		_t = _retTree;
731		break;
732		}
733	+	case CONSTRAINT:
734	+	{
735	+	constraintblock(_t);
736	+	_t = _retTree;
737	+	break;
738	+	}
739		default:
740		{
741		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 765 | Line 752 | void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr
752
753		void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
754		ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
755	<	#line 119 "MDTreeParser.g"
755	>	#line 118 "MDTreeParser.g"
756
757		int index;
758
759	<	#line 773 "MDTreeParser.cpp"
759	>	#line 760 "MDTreeParser.cpp"
760
761		try {      // for error handling
762		ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t;
763	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t;
763	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t;
764		match(_t,ATOM);
765		_t = _t->getFirstChild();
766		index=intConst(_t);
767		_t = _retTree;
768	<	#line 123 "MDTreeParser.g"
768	>	#line 122 "MDTreeParser.g"
769		AtomStamp* currAtomStamp = new AtomStamp(index); blockStack.push(currAtomStamp);
770	<	#line 784 "MDTreeParser.cpp"
770	>	#line 771 "MDTreeParser.cpp"
771		{ // ( ... )*
772		for (;;) {
773		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
774		_t = ASTNULL;
775	<	if ((_t->getType() == POSITION || _t->getType() == ORIENTATION || _t->getType() == ASSIGNEQUAL)) {
775	>	if ((_tokenSet_2.member(_t->getType()))) {
776		atomstatement(_t);
777		_t = _retTree;
778		}
#	Line 796 | Line 783 | void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr
783		}
784		_loop41:;
785		} // ( ... )*
786	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t;
786	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t;
787		match(_t,ENDBLOCK);
788		_t = _t->getNextSibling();
789		_t = __t39;
790		_t = _t->getNextSibling();
791	<	#line 125 "MDTreeParser.g"
791	>	#line 124 "MDTreeParser.g"
792
793		blockStack.top()->validate();
794		blockStack.pop();
795		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
796		currMoleculeStamp->addAtomStamp(currAtomStamp);
797
798	<	#line 812 "MDTreeParser.cpp"
798	>	#line 799 "MDTreeParser.cpp"
799		}
800		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
801		reportError(ex);
#	Line 822 | Line 809 | void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr
809		ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
810
811		try {      // for error handling
812	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t46 = _t;
813	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t;
812	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t47 = _t;
813	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t;
814		match(_t,BOND);
815		_t = _t->getFirstChild();
816	<	#line 145 "MDTreeParser.g"
816	>	#line 147 "MDTreeParser.g"
817		BondStamp* currBondStamp = new BondStamp(); blockStack.push(currBondStamp);
818	<	#line 832 "MDTreeParser.cpp"
818	>	#line 819 "MDTreeParser.cpp"
819		{ // ( ... )*
820		for (;;) {
821		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
822		_t = ASTNULL;
823	<	if ((_t->getType() == MEMBERS || _t->getType() == ASSIGNEQUAL)) {
823	>	if ((_tokenSet_3.member(_t->getType()))) {
824		bondstatement(_t);
825		_t = _retTree;
826		}
827		else {
828	<	goto _loop48;
828	>	goto _loop49;
829		}
830
831		}
832	<	_loop48:;
832	>	_loop49:;
833		} // ( ... )*
834	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t;
834	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t;
835		match(_t,ENDBLOCK);
836		_t = _t->getNextSibling();
837	<	_t = __t46;
837	>	_t = __t47;
838		_t = _t->getNextSibling();
839	<	#line 147 "MDTreeParser.g"
839	>	#line 149 "MDTreeParser.g"
840
841	+	blockStack.top()->validate();
842		blockStack.pop();
843		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
844		currMoleculeStamp->addBondStamp(currBondStamp);
845
846	<	#line 859 "MDTreeParser.cpp"
846	>	#line 847 "MDTreeParser.cpp"
847		}
848		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
849		reportError(ex);
#	Line 869 | Line 857 | void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr
857		ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
858
859		try {      // for error handling
860	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t52 = _t;
861	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t;
860	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t59 = _t;
861	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t;
862		match(_t,BEND);
863		_t = _t->getFirstChild();
864	<	#line 163 "MDTreeParser.g"
864	>	#line 174 "MDTreeParser.g"
865		BendStamp* currBendStamp = new BendStamp(); blockStack.push(currBendStamp);
866	<	#line 879 "MDTreeParser.cpp"
866	>	#line 867 "MDTreeParser.cpp"
867		{ // ( ... )*
868		for (;;) {
869		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
870		_t = ASTNULL;
871	<	if ((_t->getType() == MEMBERS || _t->getType() == ASSIGNEQUAL)) {
871	>	if ((_tokenSet_4.member(_t->getType()))) {
872		bendstatement(_t);
873		_t = _retTree;
874		}
875		else {
876	<	goto _loop54;
876	>	goto _loop61;
877		}
878
879		}
880	<	_loop54:;
880	>	_loop61:;
881		} // ( ... )*
882	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t;
882	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t;
883		match(_t,ENDBLOCK);
884		_t = _t->getNextSibling();
885	<	_t = __t52;
885	>	_t = __t59;
886		_t = _t->getNextSibling();
887	<	#line 165 "MDTreeParser.g"
887	>	#line 176 "MDTreeParser.g"
888
889		blockStack.top()->validate();
890		blockStack.pop();
891		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
892		currMoleculeStamp->addBendStamp(currBendStamp);
893
894	<	#line 907 "MDTreeParser.cpp"
894	>	#line 895 "MDTreeParser.cpp"
895		}
896		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
897		reportError(ex);
#	Line 917 | Line 905 | void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(an
905		ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
906
907		try {      // for error handling
908	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t58 = _t;
909	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t;
908	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t72 = _t;
909	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t;
910		match(_t,TORSION);
911		_t = _t->getFirstChild();
912	<	#line 182 "MDTreeParser.g"
912	>	#line 201 "MDTreeParser.g"
913		TorsionStamp* currTorsionStamp = new TorsionStamp(); blockStack.push(currTorsionStamp);
914	<	#line 927 "MDTreeParser.cpp"
914	>	#line 915 "MDTreeParser.cpp"
915		{ // ( ... )*
916		for (;;) {
917		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
918		_t = ASTNULL;
919	<	if ((_t->getType() == MEMBERS || _t->getType() == ASSIGNEQUAL)) {
919	>	if ((_tokenSet_5.member(_t->getType()))) {
920		torsionstatement(_t);
921		_t = _retTree;
922		}
923		else {
924	<	goto _loop60;
924	>	goto _loop74;
925		}
926
927		}
928	<	_loop60:;
928	>	_loop74:;
929		} // ( ... )*
930	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t;
930	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t;
931		match(_t,ENDBLOCK);
932		_t = _t->getNextSibling();
933	<	_t = __t58;
933	>	_t = __t72;
934		_t = _t->getNextSibling();
935	<	#line 184 "MDTreeParser.g"
935	>	#line 203 "MDTreeParser.g"
936
937		blockStack.top()->validate();
938		blockStack.pop();
939		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
940		currMoleculeStamp->addTorsionStamp(currTorsionStamp);
941
942	<	#line 955 "MDTreeParser.cpp"
942	>	#line 943 "MDTreeParser.cpp"
943		}
944		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
945		reportError(ex);
#	Line 965 | Line 953 | void MDTreeParser::inversionblock(ANTLR_USE_NAMESPACE(
953		ANTLR_USE_NAMESPACE(antlr)RefAST inversionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
954
955		try {      // for error handling
956	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t64 = _t;
957	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t;
956	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t86 = _t;
957	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t;
958		match(_t,INVERSION);
959		_t = _t->getFirstChild();
960	<	#line 201 "MDTreeParser.g"
960	>	#line 230 "MDTreeParser.g"
961		InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp);
962	<	#line 975 "MDTreeParser.cpp"
962	>	#line 963 "MDTreeParser.cpp"
963		{ // ( ... )*
964		for (;;) {
965		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
966		_t = ASTNULL;
967	<	if ((_t->getType() == CENTER || _t->getType() == ASSIGNEQUAL)) {
967	>	if ((_tokenSet_6.member(_t->getType()))) {
968		inversionstatement(_t);
969		_t = _retTree;
970		}
971		else {
972	<	goto _loop66;
972	>	goto _loop88;
973		}
974
975		}
976	<	_loop66:;
976	>	_loop88:;
977		} // ( ... )*
978	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t;
978	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t;
979		match(_t,ENDBLOCK);
980		_t = _t->getNextSibling();
981	<	_t = __t64;
981	>	_t = __t86;
982		_t = _t->getNextSibling();
983	<	#line 203 "MDTreeParser.g"
983	>	#line 232 "MDTreeParser.g"
984
985		blockStack.top()->validate();
986		blockStack.pop();
987		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
988		currMoleculeStamp->addInversionStamp(currInversionStamp);
989
990	<	#line 1003 "MDTreeParser.cpp"
990	>	#line 991 "MDTreeParser.cpp"
991		}
992		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
993		reportError(ex);
#	Line 1011 | Line 999 | void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE(
999
1000		void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1001		ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1002	<	#line 220 "MDTreeParser.g"
1002	>	#line 258 "MDTreeParser.g"
1003
1004		int index;
1005
1006	<	#line 1019 "MDTreeParser.cpp"
1006	>	#line 1007 "MDTreeParser.cpp"
1007
1008		try {      // for error handling
1009	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t70 = _t;
1010	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t;
1009	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t98 = _t;
1010	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t;
1011		match(_t,RIGIDBODY);
1012		_t = _t->getFirstChild();
1013		index=intConst(_t);
1014		_t = _retTree;
1015	<	#line 224 "MDTreeParser.g"
1015	>	#line 262 "MDTreeParser.g"
1016		RigidBodyStamp* currRigidBodyStamp = new RigidBodyStamp(index); blockStack.push(currRigidBodyStamp);
1017	<	#line 1030 "MDTreeParser.cpp"
1017	>	#line 1018 "MDTreeParser.cpp"
1018		{ // ( ... )*
1019		for (;;) {
1020		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1036 | Line 1024 | void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE(
1024		_t = _retTree;
1025		}
1026		else {
1027	<	goto _loop72;
1027	>	goto _loop100;
1028		}
1029
1030		}
1031	<	_loop72:;
1031	>	_loop100:;
1032		} // ( ... )*
1033	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp31_AST_in = _t;
1033	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t;
1034		match(_t,ENDBLOCK);
1035		_t = _t->getNextSibling();
1036	<	_t = __t70;
1036	>	_t = __t98;
1037		_t = _t->getNextSibling();
1038	<	#line 226 "MDTreeParser.g"
1038	>	#line 264 "MDTreeParser.g"
1039
1040		blockStack.top()->validate();
1041		blockStack.pop();
1042		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
1043		currMoleculeStamp->addRigidBodyStamp(currRigidBodyStamp);
1044
1045	<	#line 1058 "MDTreeParser.cpp"
1045	>	#line 1046 "MDTreeParser.cpp"
1046		}
1047		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
1048		reportError(ex);
#	Line 1068 | Line 1056 | void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPAC
1056		ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1057
1058		try {      // for error handling
1059	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t76 = _t;
1060	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST_in = _t;
1059	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t104 = _t;
1060	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t;
1061		match(_t,CUTOFFGROUP);
1062		_t = _t->getFirstChild();
1063	<	#line 243 "MDTreeParser.g"
1063	>	#line 281 "MDTreeParser.g"
1064		CutoffGroupStamp* currCutoffGroupStamp = new CutoffGroupStamp(); blockStack.push(currCutoffGroupStamp);
1065	<	#line 1078 "MDTreeParser.cpp"
1065	>	#line 1066 "MDTreeParser.cpp"
1066		{ // ( ... )*
1067		for (;;) {
1068		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1084 | Line 1072 | void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPAC
1072		_t = _retTree;
1073		}
1074		else {
1075	<	goto _loop78;
1075	>	goto _loop106;
1076		}
1077
1078		}
1079	<	_loop78:;
1079	>	_loop106:;
1080		} // ( ... )*
1081	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST_in = _t;
1081	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp31_AST_in = _t;
1082		match(_t,ENDBLOCK);
1083		_t = _t->getNextSibling();
1084	<	_t = __t76;
1084	>	_t = __t104;
1085		_t = _t->getNextSibling();
1086	<	#line 245 "MDTreeParser.g"
1086	>	#line 283 "MDTreeParser.g"
1087
1088		blockStack.top()->validate();
1089		blockStack.pop();
1090		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
1091		currMoleculeStamp->addCutoffGroupStamp(currCutoffGroupStamp);
1092
1093	<	#line 1106 "MDTreeParser.cpp"
1093	>	#line 1094 "MDTreeParser.cpp"
1094		}
1095		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
1096		reportError(ex);
#	Line 1114 | Line 1102 | void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a
1102
1103		void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1104		ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1105	<	#line 262 "MDTreeParser.g"
1105	>	#line 300 "MDTreeParser.g"
1106		int ival;
1107	<	#line 1120 "MDTreeParser.cpp"
1107	>	#line 1108 "MDTreeParser.cpp"
1108
1109		try {      // for error handling
1110	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t82 = _t;
1111	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp34_AST_in = _t;
1110	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t110 = _t;
1111	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST_in = _t;
1112		match(_t,FRAGMENT);
1113		_t = _t->getFirstChild();
1114		ival=intConst(_t);
1115		_t = _retTree;
1116	<	#line 263 "MDTreeParser.g"
1116	>	#line 301 "MDTreeParser.g"
1117		FragmentStamp* currFragmentStamp = new FragmentStamp(ival); blockStack.push(currFragmentStamp);
1118	<	#line 1131 "MDTreeParser.cpp"
1118	>	#line 1119 "MDTreeParser.cpp"
1119		{ // ( ... )*
1120		for (;;) {
1121		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1137 | Line 1125 | void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a
1125		_t = _retTree;
1126		}
1127		else {
1128	<	goto _loop84;
1128	>	goto _loop112;
1129		}
1130
1131		}
1132	<	_loop84:;
1132	>	_loop112:;
1133		} // ( ... )*
1134	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp35_AST_in = _t;
1134	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST_in = _t;
1135		match(_t,ENDBLOCK);
1136		_t = _t->getNextSibling();
1137	<	_t = __t82;
1137	>	_t = __t110;
1138		_t = _t->getNextSibling();
1139	<	#line 265 "MDTreeParser.g"
1139	>	#line 303 "MDTreeParser.g"
1140
1141		blockStack.top()->validate();
1142		blockStack.pop();
1143		MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
1144		currMoleculeStamp->addFragmentStamp(currFragmentStamp);
1145
1146	<	#line 1159 "MDTreeParser.cpp"
1146	>	#line 1147 "MDTreeParser.cpp"
1147		}
1148		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
1149		reportError(ex);
#	Line 1165 | Line 1153 | void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a
1153		_retTree = _t;
1154		}
1155
1156	+	void MDTreeParser::constraintblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1157	+	ANTLR_USE_NAMESPACE(antlr)RefAST constraintblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1158	+
1159	+	try {      // for error handling
1160	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t115 = _t;
1161	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp34_AST_in = _t;
1162	+	match(_t,CONSTRAINT);
1163	+	_t = _t->getFirstChild();
1164	+	#line 314 "MDTreeParser.g"
1165	+	ConstraintStamp* currConstraintStamp = new ConstraintStamp(); blockStack.push(currConstraintStamp);
1166	+	#line 1167 "MDTreeParser.cpp"
1167	+	{ // ( ... )*
1168	+	for (;;) {
1169	+	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
1170	+	_t = ASTNULL;
1171	+	if ((_t->getType() == MEMBERS || _t->getType() == ASSIGNEQUAL)) {
1172	+	constraintstatement(_t);
1173	+	_t = _retTree;
1174	+	}
1175	+	else {
1176	+	goto _loop117;
1177	+	}
1178	+
1179	+	}
1180	+	_loop117:;
1181	+	} // ( ... )*
1182	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp35_AST_in = _t;
1183	+	match(_t,ENDBLOCK);
1184	+	_t = _t->getNextSibling();
1185	+	_t = __t115;
1186	+	_t = _t->getNextSibling();
1187	+	#line 316 "MDTreeParser.g"
1188	+
1189	+	blockStack.pop();
1190	+	MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top());
1191	+	currMoleculeStamp->addConstraintStamp(currConstraintStamp);
1192	+
1193	+	#line 1194 "MDTreeParser.cpp"
1194	+	}
1195	+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
1196	+	reportError(ex);
1197	+	if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST )
1198	+	_t = _t->getNextSibling();
1199	+	}
1200	+	_retTree = _t;
1201	+	}
1202	+
1203		void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1204		ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1205	<	#line 133 "MDTreeParser.g"
1205	>	#line 132 "MDTreeParser.g"
1206
1207		vector<RealType> dvec;
1208	+	RealType rval;
1209		AtomStamp* currAtomStamp =  static_cast<AtomStamp*>(blockStack.top());
1210
1211
1212	<	#line 1177 "MDTreeParser.cpp"
1212	>	#line 1213 "MDTreeParser.cpp"
1213
1214		try {      // for error handling
1215		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1197 | Line 1233 | void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a
1233		_t = _t->getNextSibling();
1234		#line 140 "MDTreeParser.g"
1235		currAtomStamp->setPosition(dvec);
1236	<	#line 1201 "MDTreeParser.cpp"
1236	>	#line 1237 "MDTreeParser.cpp"
1237		break;
1238		}
1239		case ORIENTATION:
#	Line 1212 | Line 1248 | void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a
1248		_t = _t->getNextSibling();
1249		#line 141 "MDTreeParser.g"
1250		currAtomStamp->setOrientation(dvec);
1251	<	#line 1216 "MDTreeParser.cpp"
1251	>	#line 1252 "MDTreeParser.cpp"
1252		break;
1253		}
1254	+	case CHARGE:
1255	+	{
1256	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t;
1257	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp38_AST_in = _t;
1258	+	match(_t,CHARGE);
1259	+	_t = _t->getFirstChild();
1260	+	rval=doubleNumber(_t);
1261	+	_t = _retTree;
1262	+	_t = __t45;
1263	+	_t = _t->getNextSibling();
1264	+	#line 142 "MDTreeParser.g"
1265	+	currAtomStamp->overrideCharge(rval);
1266	+	#line 1267 "MDTreeParser.cpp"
1267	+	break;
1268	+	}
1269		default:
1270		{
1271		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 1229 | Line 1280 | void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a
1280		_retTree = _t;
1281		}
1282
1283	<	vector<RealType>  MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1284	<	#line 278 "MDTreeParser.g"
1234	<	vector<RealType> dvec;
1235	<	#line 1236 "MDTreeParser.cpp"
1236	<	ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1237	<	#line 278 "MDTreeParser.g"
1238	<
1283	>	RealType  MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1284	>	#line 355 "MDTreeParser.g"
1285		RealType dval;
1286	+	#line 1287 "MDTreeParser.cpp"
1287	+	ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1288	+	ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST;
1289	+	ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST;
1290
1241	–	#line 1242 "MDTreeParser.cpp"
1242	–
1291		try {      // for error handling
1292	<	{ // ( ... )+
1293	<	int _cnt88=0;
1294	<	for (;;) {
1295	<	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
1296	<	_t = ASTNULL;
1297	<	if (((_t->getType() >= NUM_INT && _t->getType() <= NUM_DOUBLE))) {
1298	<	dval=doubleNumber(_t);
1299	<	_t = _retTree;
1300	<	#line 282 "MDTreeParser.g"
1301	<	dvec.push_back(dval);
1302	<	#line 1255 "MDTreeParser.cpp"
1303	<	}
1304	<	else {
1257	<	if ( _cnt88>=1 ) { goto _loop88; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);}
1258	<	}
1259	<
1260	<	_cnt88++;
1292	>	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
1293	>	_t = ASTNULL;
1294	>	switch ( _t->getType()) {
1295	>	case NUM_INT:
1296	>	case NUM_LONG:
1297	>	{
1298	>	ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1299	>	intConst(_t);
1300	>	_t = _retTree;
1301	>	#line 356 "MDTreeParser.g"
1302	>	dval = lexi_cast<RealType>(ic->getText());
1303	>	#line 1304 "MDTreeParser.cpp"
1304	>	break;
1305		}
1306	<	_loop88:;
1307	<	}  // ( ... )+
1306	>	case NUM_FLOAT:
1307	>	case NUM_DOUBLE:
1308	>	{
1309	>	fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1310	>	floatConst(_t);
1311	>	_t = _retTree;
1312	>	#line 357 "MDTreeParser.g"
1313	>	dval = lexi_cast<RealType>(fc->getText());
1314	>	#line 1315 "MDTreeParser.cpp"
1315	>	break;
1316	>	}
1317	>	default:
1318	>	{
1319	>	throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
1320	>	}
1321	>	}
1322		}
1323		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
1324		reportError(ex);
#	Line 1268 | Line 1326 | vector<RealType>  MDTreeParser::doubleNumberTuple(ANTL
1326		_t = _t->getNextSibling();
1327		}
1328		_retTree = _t;
1329	<	return dvec;
1329	>	return dval;
1330		}
1331
1332		void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1333		ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1334	<	#line 154 "MDTreeParser.g"
1334	>	#line 157 "MDTreeParser.g"
1335
1336		vector<int> ivec;
1337	+	RealType rval;
1338	+	vector<RealType> dvec;
1339		BondStamp* currBondStamp = static_cast<BondStamp*>(blockStack.top());
1340
1341	<	#line 1282 "MDTreeParser.cpp"
1341	>	#line 1342 "MDTreeParser.cpp"
1342
1343		try {      // for error handling
1344		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1292 | Line 1352 | void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(a
1352		}
1353		case MEMBERS:
1354		{
1355	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t50 = _t;
1356	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp38_AST_in = _t;
1355	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t51 = _t;
1356	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp39_AST_in = _t;
1357		match(_t,MEMBERS);
1358		_t = _t->getFirstChild();
1359		ivec=inttuple(_t);
1360		_t = _retTree;
1361	<	_t = __t50;
1361	>	_t = __t51;
1362		_t = _t->getNextSibling();
1363	<	#line 160 "MDTreeParser.g"
1363	>	#line 165 "MDTreeParser.g"
1364		currBondStamp->setMembers(ivec);
1365	<	#line 1306 "MDTreeParser.cpp"
1365	>	#line 1366 "MDTreeParser.cpp"
1366		break;
1367		}
1368	+	case FIXED:
1369	+	{
1370	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t52 = _t;
1371	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp40_AST_in = _t;
1372	+	match(_t,FIXED);
1373	+	_t = _t->getFirstChild();
1374	+	rval=doubleNumber(_t);
1375	+	_t = _retTree;
1376	+	_t = __t52;
1377	+	_t = _t->getNextSibling();
1378	+	#line 166 "MDTreeParser.g"
1379	+	currBondStamp->overrideType("Fixed", rval);
1380	+	#line 1381 "MDTreeParser.cpp"
1381	+	break;
1382	+	}
1383	+	case HARMONIC:
1384	+	{
1385	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t53 = _t;
1386	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp41_AST_in = _t;
1387	+	match(_t,HARMONIC);
1388	+	_t = _t->getFirstChild();
1389	+	dvec=doubleNumberTuple(_t);
1390	+	_t = _retTree;
1391	+	_t = __t53;
1392	+	_t = _t->getNextSibling();
1393	+	#line 167 "MDTreeParser.g"
1394	+	currBondStamp->overrideType("Harmonic", dvec);
1395	+	#line 1396 "MDTreeParser.cpp"
1396	+	break;
1397	+	}
1398	+	case CUBIC:
1399	+	{
1400	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t54 = _t;
1401	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp42_AST_in = _t;
1402	+	match(_t,CUBIC);
1403	+	_t = _t->getFirstChild();
1404	+	dvec=doubleNumberTuple(_t);
1405	+	_t = _retTree;
1406	+	_t = __t54;
1407	+	_t = _t->getNextSibling();
1408	+	#line 168 "MDTreeParser.g"
1409	+	currBondStamp->overrideType("Cubic", dvec);
1410	+	#line 1411 "MDTreeParser.cpp"
1411	+	break;
1412	+	}
1413	+	case QUARTIC:
1414	+	{
1415	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t55 = _t;
1416	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp43_AST_in = _t;
1417	+	match(_t,QUARTIC);
1418	+	_t = _t->getFirstChild();
1419	+	dvec=doubleNumberTuple(_t);
1420	+	_t = _retTree;
1421	+	_t = __t55;
1422	+	_t = _t->getNextSibling();
1423	+	#line 169 "MDTreeParser.g"
1424	+	currBondStamp->overrideType("Quartic", dvec);
1425	+	#line 1426 "MDTreeParser.cpp"
1426	+	break;
1427	+	}
1428	+	case POLYNOMIAL:
1429	+	{
1430	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t56 = _t;
1431	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp44_AST_in = _t;
1432	+	match(_t,POLYNOMIAL);
1433	+	_t = _t->getFirstChild();
1434	+	dvec=doubleNumberTuple(_t);
1435	+	_t = _retTree;
1436	+	_t = __t56;
1437	+	_t = _t->getNextSibling();
1438	+	#line 170 "MDTreeParser.g"
1439	+	currBondStamp->overrideType("Polynomial", dvec);
1440	+	#line 1441 "MDTreeParser.cpp"
1441	+	break;
1442	+	}
1443	+	case MORSE:
1444	+	{
1445	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t;
1446	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp45_AST_in = _t;
1447	+	match(_t,MORSE);
1448	+	_t = _t->getFirstChild();
1449	+	dvec=doubleNumberTuple(_t);
1450	+	_t = _retTree;
1451	+	_t = __t57;
1452	+	_t = _t->getNextSibling();
1453	+	#line 171 "MDTreeParser.g"
1454	+	currBondStamp->overrideType("Morse", dvec);
1455	+	#line 1456 "MDTreeParser.cpp"
1456	+	break;
1457	+	}
1458		default:
1459		{
1460		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 1320 | Line 1470 | vector<int>  MDTreeParser::inttuple(ANTLR_USE_NAMESPAC
1470		}
1471
1472		vector<int>  MDTreeParser::inttuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1473	<	#line 286 "MDTreeParser.g"
1473	>	#line 341 "MDTreeParser.g"
1474		vector<int> ivec;
1475	<	#line 1326 "MDTreeParser.cpp"
1475	>	#line 1476 "MDTreeParser.cpp"
1476		ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1477	<	#line 286 "MDTreeParser.g"
1477	>	#line 341 "MDTreeParser.g"
1478
1479		int ival;
1480
1481	<	#line 1332 "MDTreeParser.cpp"
1481	>	#line 1482 "MDTreeParser.cpp"
1482
1483		try {      // for error handling
1484		{ // ( ... )+
1485	<	int _cnt91=0;
1485	>	int _cnt125=0;
1486		for (;;) {
1487		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
1488		_t = ASTNULL;
1489		if ((_t->getType() == NUM_INT || _t->getType() == NUM_LONG)) {
1490		ival=intConst(_t);
1491		_t = _retTree;
1492	<	#line 290 "MDTreeParser.g"
1492	>	#line 345 "MDTreeParser.g"
1493		ivec.push_back(ival);
1494	<	#line 1345 "MDTreeParser.cpp"
1494	>	#line 1495 "MDTreeParser.cpp"
1495		}
1496		else {
1497	<	if ( _cnt91>=1 ) { goto _loop91; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);}
1497	>	if ( _cnt125>=1 ) { goto _loop125; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);}
1498		}
1499
1500	<	_cnt91++;
1500	>	_cnt125++;
1501		}
1502	<	_loop91:;
1502	>	_loop125:;
1503		}  // ( ... )+
1504		}
1505		catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
#	Line 1363 | Line 1513 | void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(a
1513
1514		void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1515		ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1516	<	#line 173 "MDTreeParser.g"
1516	>	#line 184 "MDTreeParser.g"
1517
1518		vector<int> ivec;
1519	+	vector<RealType> dvec;
1520		BendStamp* currBendStamp = static_cast<BendStamp*>(blockStack.top());
1521
1522	<	#line 1372 "MDTreeParser.cpp"
1522	>	#line 1523 "MDTreeParser.cpp"
1523
1524		try {      // for error handling
1525		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1382 | Line 1533 | void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(a
1533		}
1534		case MEMBERS:
1535		{
1536	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t56 = _t;
1537	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp39_AST_in = _t;
1536	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t63 = _t;
1537	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp46_AST_in = _t;
1538		match(_t,MEMBERS);
1539		_t = _t->getFirstChild();
1540		ivec=inttuple(_t);
1541		_t = _retTree;
1542	<	_t = __t56;
1542	>	_t = __t63;
1543		_t = _t->getNextSibling();
1544	<	#line 179 "MDTreeParser.g"
1544	>	#line 191 "MDTreeParser.g"
1545		currBendStamp->setMembers(ivec);
1546	<	#line 1396 "MDTreeParser.cpp"
1546	>	#line 1547 "MDTreeParser.cpp"
1547		break;
1548		}
1549	+	case HARMONIC:
1550	+	{
1551	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t64 = _t;
1552	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp47_AST_in = _t;
1553	+	match(_t,HARMONIC);
1554	+	_t = _t->getFirstChild();
1555	+	dvec=doubleNumberTuple(_t);
1556	+	_t = _retTree;
1557	+	_t = __t64;
1558	+	_t = _t->getNextSibling();
1559	+	#line 192 "MDTreeParser.g"
1560	+	currBendStamp->overrideType("Harmonic", dvec);
1561	+	#line 1562 "MDTreeParser.cpp"
1562	+	break;
1563	+	}
1564	+	case GHOSTBEND:
1565	+	{
1566	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t65 = _t;
1567	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp48_AST_in = _t;
1568	+	match(_t,GHOSTBEND);
1569	+	_t = _t->getFirstChild();
1570	+	dvec=doubleNumberTuple(_t);
1571	+	_t = _retTree;
1572	+	_t = __t65;
1573	+	_t = _t->getNextSibling();
1574	+	#line 193 "MDTreeParser.g"
1575	+	currBendStamp->overrideType("GhostBend", dvec);
1576	+	#line 1577 "MDTreeParser.cpp"
1577	+	break;
1578	+	}
1579	+	case UREYBRADLEY:
1580	+	{
1581	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t66 = _t;
1582	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp49_AST_in = _t;
1583	+	match(_t,UREYBRADLEY);
1584	+	_t = _t->getFirstChild();
1585	+	dvec=doubleNumberTuple(_t);
1586	+	_t = _retTree;
1587	+	_t = __t66;
1588	+	_t = _t->getNextSibling();
1589	+	#line 194 "MDTreeParser.g"
1590	+	currBendStamp->overrideType("UreyBradley", dvec);
1591	+	#line 1592 "MDTreeParser.cpp"
1592	+	break;
1593	+	}
1594	+	case CUBIC:
1595	+	{
1596	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t67 = _t;
1597	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp50_AST_in = _t;
1598	+	match(_t,CUBIC);
1599	+	_t = _t->getFirstChild();
1600	+	dvec=doubleNumberTuple(_t);
1601	+	_t = _retTree;
1602	+	_t = __t67;
1603	+	_t = _t->getNextSibling();
1604	+	#line 195 "MDTreeParser.g"
1605	+	currBendStamp->overrideType("Cubic", dvec);
1606	+	#line 1607 "MDTreeParser.cpp"
1607	+	break;
1608	+	}
1609	+	case QUARTIC:
1610	+	{
1611	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t68 = _t;
1612	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp51_AST_in = _t;
1613	+	match(_t,QUARTIC);
1614	+	_t = _t->getFirstChild();
1615	+	dvec=doubleNumberTuple(_t);
1616	+	_t = _retTree;
1617	+	_t = __t68;
1618	+	_t = _t->getNextSibling();
1619	+	#line 196 "MDTreeParser.g"
1620	+	currBendStamp->overrideType("Quartic", dvec);
1621	+	#line 1622 "MDTreeParser.cpp"
1622	+	break;
1623	+	}
1624	+	case POLYNOMIAL:
1625	+	{
1626	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t69 = _t;
1627	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp52_AST_in = _t;
1628	+	match(_t,POLYNOMIAL);
1629	+	_t = _t->getFirstChild();
1630	+	dvec=doubleNumberTuple(_t);
1631	+	_t = _retTree;
1632	+	_t = __t69;
1633	+	_t = _t->getNextSibling();
1634	+	#line 197 "MDTreeParser.g"
1635	+	currBendStamp->overrideType("Polynomial", dvec);
1636	+	#line 1637 "MDTreeParser.cpp"
1637	+	break;
1638	+	}
1639	+	case COSINE:
1640	+	{
1641	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t70 = _t;
1642	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp53_AST_in = _t;
1643	+	match(_t,COSINE);
1644	+	_t = _t->getFirstChild();
1645	+	dvec=doubleNumberTuple(_t);
1646	+	_t = _retTree;
1647	+	_t = __t70;
1648	+	_t = _t->getNextSibling();
1649	+	#line 198 "MDTreeParser.g"
1650	+	currBendStamp->overrideType("Cosine", dvec);
1651	+	#line 1652 "MDTreeParser.cpp"
1652	+	break;
1653	+	}
1654		default:
1655		{
1656		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 1411 | Line 1667 | void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC
1667
1668		void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1669		ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1670	<	#line 192 "MDTreeParser.g"
1670	>	#line 211 "MDTreeParser.g"
1671
1672		vector<int> ivec;
1673	+	vector<RealType> dvec;
1674		TorsionStamp* currTorsionStamp = static_cast<TorsionStamp*>(blockStack.top());
1675
1676	<	#line 1420 "MDTreeParser.cpp"
1676	>	#line 1677 "MDTreeParser.cpp"
1677
1678		try {      // for error handling
1679		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1430 | Line 1687 | void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC
1687		}
1688		case MEMBERS:
1689		{
1690	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t62 = _t;
1691	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp40_AST_in = _t;
1690	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t76 = _t;
1691	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp54_AST_in = _t;
1692		match(_t,MEMBERS);
1693		_t = _t->getFirstChild();
1694		ivec=inttuple(_t);
1695		_t = _retTree;
1696	<	_t = __t62;
1696	>	_t = __t76;
1697		_t = _t->getNextSibling();
1698	<	#line 198 "MDTreeParser.g"
1698	>	#line 218 "MDTreeParser.g"
1699		currTorsionStamp->setMembers(ivec);
1700	<	#line 1444 "MDTreeParser.cpp"
1700	>	#line 1701 "MDTreeParser.cpp"
1701		break;
1702		}
1703	+	case GHOSTTORSION:
1704	+	{
1705	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t77 = _t;
1706	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp55_AST_in = _t;
1707	+	match(_t,GHOSTTORSION);
1708	+	_t = _t->getFirstChild();
1709	+	dvec=doubleNumberTuple(_t);
1710	+	_t = _retTree;
1711	+	_t = __t77;
1712	+	_t = _t->getNextSibling();
1713	+	#line 219 "MDTreeParser.g"
1714	+	currTorsionStamp->overrideType("GhostTorsion", dvec);
1715	+	#line 1716 "MDTreeParser.cpp"
1716	+	break;
1717	+	}
1718	+	case CUBIC:
1719	+	{
1720	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t78 = _t;
1721	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp56_AST_in = _t;
1722	+	match(_t,CUBIC);
1723	+	_t = _t->getFirstChild();
1724	+	dvec=doubleNumberTuple(_t);
1725	+	_t = _retTree;
1726	+	_t = __t78;
1727	+	_t = _t->getNextSibling();
1728	+	#line 220 "MDTreeParser.g"
1729	+	currTorsionStamp->overrideType("Cubic", dvec);
1730	+	#line 1731 "MDTreeParser.cpp"
1731	+	break;
1732	+	}
1733	+	case QUARTIC:
1734	+	{
1735	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t79 = _t;
1736	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp57_AST_in = _t;
1737	+	match(_t,QUARTIC);
1738	+	_t = _t->getFirstChild();
1739	+	dvec=doubleNumberTuple(_t);
1740	+	_t = _retTree;
1741	+	_t = __t79;
1742	+	_t = _t->getNextSibling();
1743	+	#line 221 "MDTreeParser.g"
1744	+	currTorsionStamp->overrideType("Quartic", dvec);
1745	+	#line 1746 "MDTreeParser.cpp"
1746	+	break;
1747	+	}
1748	+	case POLYNOMIAL:
1749	+	{
1750	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t80 = _t;
1751	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp58_AST_in = _t;
1752	+	match(_t,POLYNOMIAL);
1753	+	_t = _t->getFirstChild();
1754	+	dvec=doubleNumberTuple(_t);
1755	+	_t = _retTree;
1756	+	_t = __t80;
1757	+	_t = _t->getNextSibling();
1758	+	#line 222 "MDTreeParser.g"
1759	+	currTorsionStamp->overrideType("Polynomial", dvec);
1760	+	#line 1761 "MDTreeParser.cpp"
1761	+	break;
1762	+	}
1763	+	case CHARMM:
1764	+	{
1765	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t81 = _t;
1766	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp59_AST_in = _t;
1767	+	match(_t,CHARMM);
1768	+	_t = _t->getFirstChild();
1769	+	dvec=doubleNumberTuple(_t);
1770	+	_t = _retTree;
1771	+	_t = __t81;
1772	+	_t = _t->getNextSibling();
1773	+	#line 223 "MDTreeParser.g"
1774	+	currTorsionStamp->overrideType("Charmm", dvec);
1775	+	#line 1776 "MDTreeParser.cpp"
1776	+	break;
1777	+	}
1778	+	case OPLS:
1779	+	{
1780	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t82 = _t;
1781	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp60_AST_in = _t;
1782	+	match(_t,OPLS);
1783	+	_t = _t->getFirstChild();
1784	+	dvec=doubleNumberTuple(_t);
1785	+	_t = _retTree;
1786	+	_t = __t82;
1787	+	_t = _t->getNextSibling();
1788	+	#line 224 "MDTreeParser.g"
1789	+	currTorsionStamp->overrideType("Opls", dvec);
1790	+	#line 1791 "MDTreeParser.cpp"
1791	+	break;
1792	+	}
1793	+	case TRAPPE:
1794	+	{
1795	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t83 = _t;
1796	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp61_AST_in = _t;
1797	+	match(_t,TRAPPE);
1798	+	_t = _t->getFirstChild();
1799	+	dvec=doubleNumberTuple(_t);
1800	+	_t = _retTree;
1801	+	_t = __t83;
1802	+	_t = _t->getNextSibling();
1803	+	#line 225 "MDTreeParser.g"
1804	+	currTorsionStamp->overrideType("Trappe", dvec);
1805	+	#line 1806 "MDTreeParser.cpp"
1806	+	break;
1807	+	}
1808	+	case HARMONIC:
1809	+	{
1810	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t84 = _t;
1811	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp62_AST_in = _t;
1812	+	match(_t,HARMONIC);
1813	+	_t = _t->getFirstChild();
1814	+	dvec=doubleNumberTuple(_t);
1815	+	_t = _retTree;
1816	+	_t = __t84;
1817	+	_t = _t->getNextSibling();
1818	+	#line 226 "MDTreeParser.g"
1819	+	currTorsionStamp->overrideType("Harmonic", dvec);
1820	+	#line 1821 "MDTreeParser.cpp"
1821	+	break;
1822	+	}
1823		default:
1824		{
1825		throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
#	Line 1459 | Line 1836 | void MDTreeParser::inversionstatement(ANTLR_USE_NAMESP
1836
1837		void MDTreeParser::inversionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1838		ANTLR_USE_NAMESPACE(antlr)RefAST inversionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1839	<	#line 211 "MDTreeParser.g"
1839	>	#line 240 "MDTreeParser.g"
1840
1841		int icent;
1842	+	vector<int> ivec;
1843	+	vector<RealType> dvec;
1844		InversionStamp* currInversionStamp = static_cast<InversionStamp*>(blockStack.top());
1845
1846	<	#line 1468 "MDTreeParser.cpp"
1846	>	#line 1847 "MDTreeParser.cpp"
1847
1848		try {      // for error handling
1849		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1478 | Line 1857 | void MDTreeParser::inversionstatement(ANTLR_USE_NAMESP
1857		}
1858		case CENTER:
1859		{
1860	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t68 = _t;
1861	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp41_AST_in = _t;
1860	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t90 = _t;
1861	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp63_AST_in = _t;
1862		match(_t,CENTER);
1863		_t = _t->getFirstChild();
1864		icent=intConst(_t);
1865		_t = _retTree;
1866	<	_t = __t68;
1866	>	_t = __t90;
1867		_t = _t->getNextSibling();
1868	<	#line 217 "MDTreeParser.g"
1868	>	#line 248 "MDTreeParser.g"
1869		currInversionStamp->setCenter(icent);
1870	<	#line 1492 "MDTreeParser.cpp"
1870	>	#line 1871 "MDTreeParser.cpp"
1871	>	break;
1872	>	}
1873	>	case SATELLITES:
1874	>	{
1875	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t91 = _t;
1876	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp64_AST_in = _t;
1877	>	match(_t,SATELLITES);
1878	>	_t = _t->getFirstChild();
1879	>	ivec=inttuple(_t);
1880	>	_t = _retTree;
1881	>	_t = __t91;
1882	>	_t = _t->getNextSibling();
1883	>	#line 249 "MDTreeParser.g"
1884	>	currInversionStamp->setSatellites(ivec);
1885	>	#line 1886 "MDTreeParser.cpp"
1886	>	break;
1887	>	}
1888	>	case AMBERIMPROPER:
1889	>	{
1890	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t92 = _t;
1891	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp65_AST_in = _t;
1892	>	match(_t,AMBERIMPROPER);
1893	>	_t = _t->getFirstChild();
1894	>	dvec=doubleNumberTuple(_t);
1895	>	_t = _retTree;
1896	>	_t = __t92;
1897	>	_t = _t->getNextSibling();
1898	>	#line 250 "MDTreeParser.g"
1899	>	currInversionStamp->overrideType("AmberImproper", dvec);
1900	>	#line 1901 "MDTreeParser.cpp"
1901	>	break;
1902	>	}
1903	>	case IMPROPERCOSINE:
1904	>	{
1905	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t93 = _t;
1906	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp66_AST_in = _t;
1907	>	match(_t,IMPROPERCOSINE);
1908	>	_t = _t->getFirstChild();
1909	>	dvec=doubleNumberTuple(_t);
1910	>	_t = _retTree;
1911	>	_t = __t93;
1912	>	_t = _t->getNextSibling();
1913	>	#line 251 "MDTreeParser.g"
1914	>	currInversionStamp->overrideType("ImproperCosine", dvec);
1915	>	#line 1916 "MDTreeParser.cpp"
1916	>	break;
1917	>	}
1918	>	case HARMONIC:
1919	>	{
1920	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t94 = _t;
1921	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp67_AST_in = _t;
1922	>	match(_t,HARMONIC);
1923	>	_t = _t->getFirstChild();
1924	>	dvec=doubleNumberTuple(_t);
1925	>	_t = _retTree;
1926	>	_t = __t94;
1927	>	_t = _t->getNextSibling();
1928	>	#line 252 "MDTreeParser.g"
1929	>	currInversionStamp->overrideType("Harmonic", dvec);
1930	>	#line 1931 "MDTreeParser.cpp"
1931	>	break;
1932	>	}
1933	>	case CENTRALATOMHEIGHT:
1934	>	{
1935	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t95 = _t;
1936	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp68_AST_in = _t;
1937	>	match(_t,CENTRALATOMHEIGHT);
1938	>	_t = _t->getFirstChild();
1939	>	dvec=doubleNumberTuple(_t);
1940	>	_t = _retTree;
1941	>	_t = __t95;
1942	>	_t = _t->getNextSibling();
1943	>	#line 253 "MDTreeParser.g"
1944	>	currInversionStamp->overrideType("CentralAtomHeight", dvec);
1945	>	#line 1946 "MDTreeParser.cpp"
1946	>	break;
1947	>	}
1948	>	case DREIDING:
1949	>	{
1950	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t96 = _t;
1951	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp69_AST_in = _t;
1952	>	match(_t,DREIDING);
1953	>	_t = _t->getFirstChild();
1954	>	dvec=doubleNumberTuple(_t);
1955	>	_t = _retTree;
1956	>	_t = __t96;
1957	>	_t = _t->getNextSibling();
1958	>	#line 254 "MDTreeParser.g"
1959	>	currInversionStamp->overrideType("Dreiding", dvec);
1960	>	#line 1961 "MDTreeParser.cpp"
1961		break;
1962		}
1963		default:
#	Line 1507 | Line 1976 | void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESP
1976
1977		void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
1978		ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
1979	<	#line 234 "MDTreeParser.g"
1979	>	#line 272 "MDTreeParser.g"
1980
1981		vector<int> ivec;
1982		RigidBodyStamp* currRigidBodyStamp = static_cast<RigidBodyStamp*>(blockStack.top());
1983
1984	<	#line 1516 "MDTreeParser.cpp"
1984	>	#line 1985 "MDTreeParser.cpp"
1985
1986		try {      // for error handling
1987		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1526 | Line 1995 | void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESP
1995		}
1996		case MEMBERS:
1997		{
1998	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t74 = _t;
1999	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp42_AST_in = _t;
1998	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t102 = _t;
1999	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp70_AST_in = _t;
2000		match(_t,MEMBERS);
2001		_t = _t->getFirstChild();
2002		ivec=inttuple(_t);
2003		_t = _retTree;
2004	<	_t = __t74;
2004	>	_t = __t102;
2005		_t = _t->getNextSibling();
2006	<	#line 240 "MDTreeParser.g"
2006	>	#line 278 "MDTreeParser.g"
2007		currRigidBodyStamp->setMembers(ivec);
2008	<	#line 1540 "MDTreeParser.cpp"
2008	>	#line 2009 "MDTreeParser.cpp"
2009		break;
2010		}
2011		default:
#	Line 1555 | Line 2024 | void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME
2024
2025		void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
2026		ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
2027	<	#line 253 "MDTreeParser.g"
2027	>	#line 291 "MDTreeParser.g"
2028
2029		vector<int> ivec;
2030		CutoffGroupStamp* currCutoffGroupStamp = static_cast<CutoffGroupStamp*>(blockStack.top());
2031
2032	<	#line 1564 "MDTreeParser.cpp"
2032	>	#line 2033 "MDTreeParser.cpp"
2033
2034		try {      // for error handling
2035		if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
#	Line 1574 | Line 2043 | void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME
2043		}
2044		case MEMBERS:
2045		{
2046	<	ANTLR_USE_NAMESPACE(antlr)RefAST __t80 = _t;
2047	<	ANTLR_USE_NAMESPACE(antlr)RefAST tmp43_AST_in = _t;
2046	>	ANTLR_USE_NAMESPACE(antlr)RefAST __t108 = _t;
2047	>	ANTLR_USE_NAMESPACE(antlr)RefAST tmp71_AST_in = _t;
2048		match(_t,MEMBERS);
2049		_t = _t->getFirstChild();
2050		ivec=inttuple(_t);
2051		_t = _retTree;
2052	<	_t = __t80;
2052	>	_t = __t108;
2053		_t = _t->getNextSibling();
2054	<	#line 259 "MDTreeParser.g"
2054	>	#line 297 "MDTreeParser.g"
2055		currCutoffGroupStamp->setMembers(ivec);
2056	<	#line 1588 "MDTreeParser.cpp"
2056	>	#line 2057 "MDTreeParser.cpp"
2057		break;
2058		}
2059		default:
#	Line 1616 | Line 2085 | void MDTreeParser::fragmentstatement(ANTLR_USE_NAMESPA
2085		_retTree = _t;
2086		}
2087
2088	+	void MDTreeParser::constraintstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) {
2089	+	ANTLR_USE_NAMESPACE(antlr)RefAST constraintstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t;
2090	+	#line 323 "MDTreeParser.g"
2091	+
2092	+	vector<int> ivec;
2093	+	ConstraintStamp* currConstraintStamp = static_cast<ConstraintStamp*>(blockStack.top());
2094	+
2095	+	#line 2096 "MDTreeParser.cpp"
2096	+
2097	+	try {      // for error handling
2098	+	if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST )
2099	+	_t = ASTNULL;
2100	+	switch ( _t->getType()) {
2101	+	case ASSIGNEQUAL:
2102	+	{
2103	+	assignment(_t);
2104	+	_t = _retTree;
2105	+	break;
2106	+	}
2107	+	case MEMBERS:
2108	+	{
2109	+	ANTLR_USE_NAMESPACE(antlr)RefAST __t119 = _t;
2110	+	ANTLR_USE_NAMESPACE(antlr)RefAST tmp72_AST_in = _t;
2111	+	match(_t,MEMBERS);
2112	+	_t = _t->getFirstChild();
2113	+	ivec=inttuple(_t);
2114	+	_t = _retTree;
2115	+	_t = __t119;
2116	+	_t = _t->getNextSibling();
2117	+	#line 329 "MDTreeParser.g"
2118	+	currConstraintStamp->setMembers(ivec);
2119	+	#line 2120 "MDTreeParser.cpp"
2120	+	break;
2121	+	}
2122	+	default:
2123	+	{
2124	+	throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);
2125	+	}
2126	+	}
2127	+	}
2128	+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
2129	+	reportError(ex);
2130	+	if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST )
2131	+	_t = _t->getNextSibling();
2132	+	}
2133	+	_retTree = _t;
2134	+	}
2135	+
2136		void MDTreeParser::initializeASTFactory( ANTLR_USE_NAMESPACE(antlr)ASTFactory& )
2137		{
2138		}
#	Line 1635 | Line 2152 | const char* MDTreeParser::tokenNames[] = {
2152		"\"inversion\"",
2153		"\"rigidBody\"",
2154		"\"cutoffGroup\"",
2155	+	"\"constraint\"",
2156	+	"\"distance\"",
2157		"\"fragment\"",
2158		"\"members\"",
2159		"\"center\"",
2160	+	"\"satellites\"",
2161		"\"position\"",
2162		"\"orientation\"",
2163		"\"flucQ\"",
2164		"\"RNEMD\"",
2165		"\"minimizer\"",
2166	+	"\"Fixed\"",
2167	+	"\"Harmonic\"",
2168	+	"\"Cubic\"",
2169	+	"\"Quartic\"",
2170	+	"\"Polynomial\"",
2171	+	"\"Morse\"",
2172	+	"\"GhostBend\"",
2173	+	"\"UreyBradley\"",
2174	+	"\"Cosine\"",
2175	+	"\"GhostTorsion\"",
2176	+	"\"Charmm\"",
2177	+	"\"Opls\"",
2178	+	"\"Trappe\"",
2179	+	"\"AmberImproper\"",
2180	+	"\"ImproperCosine\"",
2181	+	"\"CentralAtomHeight\"",
2182	+	"\"Dreiding\"",
2183	+	"\"charge\"",
2184		"ENDBLOCK",
2185		"ID",
2186		"ASSIGNEQUAL",
#	Line 1680 | Line 2218 | const char* MDTreeParser::tokenNames[] = {
2218		0
2219		};
2220
2221	<	const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 40894704UL, 0UL, 0UL, 0UL };
2221	>	const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 58720496UL, 16384UL, 0UL, 0UL };
2222		// "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" "minimizer"
2223		// ASSIGNEQUAL
2224		const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_0(_tokenSet_0_data_,4);
2225	<	const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 33619712UL, 0UL, 0UL, 0UL };
2225	>	const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 196352UL, 16384UL, 0UL, 0UL };
2226		// "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup"
2227	<	// "fragment" ASSIGNEQUAL
2227	>	// "constraint" "fragment" ASSIGNEQUAL
2228		const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_1(_tokenSet_1_data_,4);
2229	+	const unsigned long MDTreeParser::_tokenSet_2_data_[] = { 6291456UL, 18432UL, 0UL, 0UL };
2230	+	// "position" "orientation" "charge" ASSIGNEQUAL
2231	+	const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_2(_tokenSet_2_data_,4);
2232	+	const unsigned long MDTreeParser::_tokenSet_3_data_[] = { 4228120576UL, 16384UL, 0UL, 0UL };
2233	+	// "members" "Fixed" "Harmonic" "Cubic" "Quartic" "Polynomial" "Morse"
2234	+	// ASSIGNEQUAL
2235	+	const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_3(_tokenSet_3_data_,4);
2236	+	const unsigned long MDTreeParser::_tokenSet_4_data_[] = { 2013528064UL, 16391UL, 0UL, 0UL };
2237	+	// "members" "Harmonic" "Cubic" "Quartic" "Polynomial" "GhostBend" "UreyBradley"
2238	+	// "Cosine" ASSIGNEQUAL
2239	+	const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_4(_tokenSet_4_data_,4);
2240	+	const unsigned long MDTreeParser::_tokenSet_5_data_[] = { 2013528064UL, 16504UL, 0UL, 0UL };
2241	+	// "members" "Harmonic" "Cubic" "Quartic" "Polynomial" "GhostTorsion" "Charmm"
2242	+	// "Opls" "Trappe" ASSIGNEQUAL
2243	+	const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_5(_tokenSet_5_data_,4);
2244	+	const unsigned long MDTreeParser::_tokenSet_6_data_[] = { 135790592UL, 18304UL, 0UL, 0UL };
2245	+	// "center" "satellites" "Harmonic" "AmberImproper" "ImproperCosine" "CentralAtomHeight"
2246	+	// "Dreiding" ASSIGNEQUAL
2247	+	const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_6(_tokenSet_6_data_,4);
2248
2249

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines