--- trunk/src/mdParser/MDParser.cpp	2005/12/16 02:57:00	814
+++ branches/development/src/mdParser/MDParser.cpp	2012/05/31 12:25:30	1731
@@ -1,4 +1,4 @@
-/* $ANTLR 2.7.5 (20050406): "MDParser.g" -> "MDParser.cpp"$ */
+/* $ANTLR 2.7.7 (20110725): "MDParser.g" -> "MDParser.cpp"$ */
 #include "MDParser.hpp"
 #include <antlr/NoViableAltException.hpp>
 #include <antlr/SemanticException.hpp>
@@ -93,6 +93,27 @@ void MDParser::statement() {
 			statement_AST = currentAST.root;
 			break;
 		}
+		case RESTRAINT:
+		{
+			restraintblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			statement_AST = currentAST.root;
+			break;
+		}
+		case FLUCQ:
+		{
+			flucqblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			statement_AST = currentAST.root;
+			break;
+		}
+		case RNEMD:
+		{
+			rnemdblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			statement_AST = currentAST.root;
+			break;
+		}
 		default:
 		{
 			throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(LT(1), getFilename());
@@ -160,9 +181,9 @@ void MDParser::componentblock() {
 		tmp6_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp6_AST);
 		match(RCURLY);
-#line 63 "MDParser.g"
+#line 71 "MDParser.g"
 		tmp6_AST->setType(ENDBLOCK);
-#line 166 "MDParser.cpp"
+#line 187 "MDParser.cpp"
 		componentblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -190,19 +211,19 @@ void MDParser::moleculeblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop15;
+				goto _loop24;
 			}
 			
 		}
-		_loop15:;
+		_loop24:;
 		} // ( ... )*
 		ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 		tmp9_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp9_AST);
 		match(RCURLY);
-#line 69 "MDParser.g"
+#line 86 "MDParser.g"
 		tmp9_AST->setType(ENDBLOCK);
-#line 206 "MDParser.cpp"
+#line 227 "MDParser.cpp"
 		moleculeblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -240,9 +261,9 @@ void MDParser::zconstraintblock() {
 		tmp12_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp12_AST);
 		match(RCURLY);
-#line 66 "MDParser.g"
+#line 74 "MDParser.g"
 		tmp12_AST->setType(ENDBLOCK);
-#line 246 "MDParser.cpp"
+#line 267 "MDParser.cpp"
 		zconstraintblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -250,8 +271,128 @@ void MDParser::zconstraintblock() {
 		recover(ex,_tokenSet_2);
 	}
 	returnAST = zconstraintblock_AST;
+}
+
+void MDParser::restraintblock() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST restraintblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp13_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp13_AST);
+		match(RESTRAINT);
+		match(LCURLY);
+		{ // ( ... )*
+		for (;;) {
+			if ((LA(1) == ID)) {
+				assignment();
+				astFactory->addASTChild( currentAST, returnAST );
+			}
+			else {
+				goto _loop15;
+			}
+			
+		}
+		_loop15:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp15_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp15_AST);
+		match(RCURLY);
+#line 77 "MDParser.g"
+		tmp15_AST->setType(ENDBLOCK);
+#line 307 "MDParser.cpp"
+		restraintblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_2);
+	}
+	returnAST = restraintblock_AST;
 }
 
+void MDParser::flucqblock() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST flucqblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp16_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp16_AST);
+		match(FLUCQ);
+		match(LCURLY);
+		{ // ( ... )*
+		for (;;) {
+			if ((LA(1) == ID)) {
+				assignment();
+				astFactory->addASTChild( currentAST, returnAST );
+			}
+			else {
+				goto _loop18;
+			}
+			
+		}
+		_loop18:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp18_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp18_AST);
+		match(RCURLY);
+#line 80 "MDParser.g"
+		tmp18_AST->setType(ENDBLOCK);
+#line 347 "MDParser.cpp"
+		flucqblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_2);
+	}
+	returnAST = flucqblock_AST;
+}
+
+void MDParser::rnemdblock() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST rnemdblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp19_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp19_AST);
+		match(RNEMD);
+		match(LCURLY);
+		{ // ( ... )*
+		for (;;) {
+			if ((LA(1) == ID)) {
+				assignment();
+				astFactory->addASTChild( currentAST, returnAST );
+			}
+			else {
+				goto _loop21;
+			}
+			
+		}
+		_loop21:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp21_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp21_AST);
+		match(RCURLY);
+#line 83 "MDParser.g"
+		tmp21_AST->setType(ENDBLOCK);
+#line 387 "MDParser.cpp"
+		rnemdblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_2);
+	}
+	returnAST = rnemdblock_AST;
+}
+
 void MDParser::constant() {
 	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
@@ -277,18 +418,18 @@ void MDParser::constant() {
 		}
 		case ID:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp13_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp13_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp22_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp22_AST);
 			match(ID);
 			constant_AST = currentAST.root;
 			break;
 		}
 		case StringLiteral:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp14_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp14_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp23_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp23_AST);
 			match(StringLiteral);
 			constant_AST = currentAST.root;
 			break;
@@ -315,18 +456,18 @@ void MDParser::intConst() {
 		switch ( LA(1)) {
 		case NUM_INT:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp15_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp15_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp24_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp24_AST);
 			match(NUM_INT);
 			intConst_AST = currentAST.root;
 			break;
 		}
 		case NUM_LONG:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp16_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp16_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp25_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp25_AST);
 			match(NUM_LONG);
 			intConst_AST = currentAST.root;
 			break;
@@ -353,18 +494,18 @@ void MDParser::floatConst() {
 		switch ( LA(1)) {
 		case NUM_FLOAT:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp17_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp17_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp26_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp26_AST);
 			match(NUM_FLOAT);
 			floatConst_AST = currentAST.root;
 			break;
 		}
 		case NUM_DOUBLE:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp18_AST = astFactory->create(LT(1));
-			astFactory->addASTChild(currentAST, tmp18_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp27_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp27_AST);
 			match(NUM_DOUBLE);
 			floatConst_AST = currentAST.root;
 			break;
@@ -420,6 +561,13 @@ void MDParser::moleculestatement() {
 		case TORSION:
 		{
 			torsionblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			moleculestatement_AST = currentAST.root;
+			break;
+		}
+		case INVERSION:
+		{
+			inversionblock();
 			astFactory->addASTChild( currentAST, returnAST );
 			moleculestatement_AST = currentAST.root;
 			break;
@@ -464,9 +612,9 @@ void MDParser::atomblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp19_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp19_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp28_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp28_AST);
 		match(ATOM);
 		match(LBRACKET);
 		intConst();
@@ -480,19 +628,19 @@ void MDParser::atomblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop19;
+				goto _loop28;
 			}
 			
 		}
-		_loop19:;
+		_loop28:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp23_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp23_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp32_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp32_AST);
 		match(RCURLY);
-#line 82 "MDParser.g"
-		tmp23_AST->setType(ENDBLOCK);
-#line 496 "MDParser.cpp"
+#line 100 "MDParser.g"
+		tmp32_AST->setType(ENDBLOCK);
+#line 644 "MDParser.cpp"
 		atomblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -508,9 +656,9 @@ void MDParser::bondblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp24_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp24_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp33_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp33_AST);
 		match(BOND);
 		{
 		switch ( LA(1)) {
@@ -539,19 +687,19 @@ void MDParser::bondblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop24;
+				goto _loop33;
 			}
 			
 		}
-		_loop24:;
+		_loop33:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp28_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp28_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp37_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp37_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp37_AST);
 		match(RCURLY);
-#line 91 "MDParser.g"
-		tmp28_AST->setType(ENDBLOCK);
-#line 555 "MDParser.cpp"
+#line 109 "MDParser.g"
+		tmp37_AST->setType(ENDBLOCK);
+#line 703 "MDParser.cpp"
 		bondblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -567,9 +715,9 @@ void MDParser::bendblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp29_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp29_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp38_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp38_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp38_AST);
 		match(BEND);
 		{
 		switch ( LA(1)) {
@@ -598,19 +746,19 @@ void MDParser::bendblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop29;
+				goto _loop38;
 			}
 			
 		}
-		_loop29:;
+		_loop38:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp33_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp33_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp42_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp42_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp42_AST);
 		match(RCURLY);
-#line 98 "MDParser.g"
-		tmp33_AST->setType(ENDBLOCK);
-#line 614 "MDParser.cpp"
+#line 116 "MDParser.g"
+		tmp42_AST->setType(ENDBLOCK);
+#line 762 "MDParser.cpp"
 		bendblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -626,9 +774,9 @@ void MDParser::torsionblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp34_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp34_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp34_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp43_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp43_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp43_AST);
 		match(TORSION);
 		{
 		switch ( LA(1)) {
@@ -657,19 +805,19 @@ void MDParser::torsionblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop34;
+				goto _loop43;
 			}
 			
 		}
-		_loop34:;
+		_loop43:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp38_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp38_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp38_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp47_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp47_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp47_AST);
 		match(RCURLY);
-#line 105 "MDParser.g"
-		tmp38_AST->setType(ENDBLOCK);
-#line 673 "MDParser.cpp"
+#line 123 "MDParser.g"
+		tmp47_AST->setType(ENDBLOCK);
+#line 821 "MDParser.cpp"
 		torsionblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -679,15 +827,74 @@ void MDParser::torsionblock() {
 	returnAST = torsionblock_AST;
 }
 
+void MDParser::inversionblock() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST inversionblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp48_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp48_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp48_AST);
+		match(INVERSION);
+		{
+		switch ( LA(1)) {
+		case LBRACKET:
+		{
+			match(LBRACKET);
+			intConst();
+			match(RBRACKET);
+			break;
+		}
+		case LCURLY:
+		{
+			break;
+		}
+		default:
+		{
+			throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(LT(1), getFilename());
+		}
+		}
+		}
+		match(LCURLY);
+		{ // ( ... )*
+		for (;;) {
+			if ((LA(1) == CENTER || LA(1) == ID)) {
+				inversionstatement();
+				astFactory->addASTChild( currentAST, returnAST );
+			}
+			else {
+				goto _loop48;
+			}
+			
+		}
+		_loop48:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp52_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp52_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp52_AST);
+		match(RCURLY);
+#line 130 "MDParser.g"
+		tmp52_AST->setType(ENDBLOCK);
+#line 880 "MDParser.cpp"
+		inversionblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_8);
+	}
+	returnAST = inversionblock_AST;
+}
+
 void MDParser::rigidbodyblock() {
 	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
 	ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp39_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp39_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp39_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp53_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp53_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp53_AST);
 		match(RIGIDBODY);
 		match(LBRACKET);
 		intConst();
@@ -701,19 +908,19 @@ void MDParser::rigidbodyblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop38;
+				goto _loop52;
 			}
 			
 		}
-		_loop38:;
+		_loop52:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp43_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp43_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp43_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp57_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp57_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp57_AST);
 		match(RCURLY);
-#line 112 "MDParser.g"
-		tmp43_AST->setType(ENDBLOCK);
-#line 717 "MDParser.cpp"
+#line 137 "MDParser.g"
+		tmp57_AST->setType(ENDBLOCK);
+#line 924 "MDParser.cpp"
 		rigidbodyblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -729,9 +936,9 @@ void MDParser::cutoffgroupblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp44_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp44_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp44_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp58_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp58_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp58_AST);
 		match(CUTOFFGROUP);
 		{
 		switch ( LA(1)) {
@@ -760,19 +967,19 @@ void MDParser::cutoffgroupblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop43;
+				goto _loop57;
 			}
 			
 		}
-		_loop43:;
+		_loop57:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp48_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp48_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp48_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp62_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp62_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp62_AST);
 		match(RCURLY);
-#line 119 "MDParser.g"
-		tmp48_AST->setType(ENDBLOCK);
-#line 776 "MDParser.cpp"
+#line 144 "MDParser.g"
+		tmp62_AST->setType(ENDBLOCK);
+#line 983 "MDParser.cpp"
 		cutoffgroupblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -788,9 +995,9 @@ void MDParser::fragmentblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp49_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp49_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp49_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp63_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp63_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp63_AST);
 		match(FRAGMENT);
 		match(LBRACKET);
 		intConst();
@@ -804,19 +1011,19 @@ void MDParser::fragmentblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop47;
+				goto _loop61;
 			}
 			
 		}
-		_loop47:;
+		_loop61:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp53_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp53_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp53_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp67_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp67_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp67_AST);
 		match(RCURLY);
-#line 126 "MDParser.g"
-		tmp53_AST->setType(ENDBLOCK);
-#line 820 "MDParser.cpp"
+#line 151 "MDParser.g"
+		tmp67_AST->setType(ENDBLOCK);
+#line 1027 "MDParser.cpp"
 		fragmentblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -842,9 +1049,9 @@ void MDParser::atomstatement() {
 		}
 		case POSITION:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp54_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp54_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp54_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp68_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp68_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp68_AST);
 			match(POSITION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -856,9 +1063,9 @@ void MDParser::atomstatement() {
 		}
 		case ORIENTATION:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp58_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp58_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp58_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp72_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp72_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp72_AST);
 			match(ORIENTATION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -897,11 +1104,11 @@ void MDParser::doubleNumberTuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop51;
+				goto _loop65;
 			}
 			
 		}
-		_loop51:;
+		_loop65:;
 		} // ( ... )*
 		doubleNumberTuple_AST = currentAST.root;
 	}
@@ -928,9 +1135,9 @@ void MDParser::bondstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp63_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp63_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp63_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp77_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp77_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp77_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -969,11 +1176,11 @@ void MDParser::inttuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop54;
+				goto _loop68;
 			}
 			
 		}
-		_loop54:;
+		_loop68:;
 		} // ( ... )*
 		inttuple_AST = currentAST.root;
 	}
@@ -1000,9 +1207,9 @@ void MDParser::bendstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp68_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp68_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp68_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp82_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp82_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp82_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1041,9 +1248,9 @@ void MDParser::torsionstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp72_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp72_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp72_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp86_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp86_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp86_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1066,6 +1273,47 @@ void MDParser::torsionstatement() {
 	returnAST = torsionstatement_AST;
 }
 
+void MDParser::inversionstatement() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST inversionstatement_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		switch ( LA(1)) {
+		case ID:
+		{
+			assignment();
+			astFactory->addASTChild( currentAST, returnAST );
+			inversionstatement_AST = currentAST.root;
+			break;
+		}
+		case CENTER:
+		{
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp90_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp90_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp90_AST);
+			match(CENTER);
+			match(LPAREN);
+			intConst();
+			astFactory->addASTChild( currentAST, returnAST );
+			match(RPAREN);
+			match(SEMICOLON);
+			inversionstatement_AST = currentAST.root;
+			break;
+		}
+		default:
+		{
+			throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(LT(1), getFilename());
+		}
+		}
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_13);
+	}
+	returnAST = inversionstatement_AST;
+}
+
 void MDParser::rigidbodystatement() {
 	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
@@ -1082,9 +1330,9 @@ void MDParser::rigidbodystatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp76_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp76_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp76_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp94_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp94_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp94_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1123,9 +1371,9 @@ void MDParser::cutoffgroupstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp80_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp80_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp80_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp98_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp98_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp98_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1160,7 +1408,7 @@ void MDParser::fragmentstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_13);
+		recover(ex,_tokenSet_14);
 	}
 	returnAST = fragmentstatement_AST;
 }
@@ -1197,14 +1445,14 @@ void MDParser::doubleNumber() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_14);
+		recover(ex,_tokenSet_15);
 	}
 	returnAST = doubleNumber_AST;
 }
 
 void MDParser::initializeASTFactory( ANTLR_USE_NAMESPACE(antlr)ASTFactory& factory )
 {
-	factory.setMaxNodeType(50);
+	factory.setMaxNodeType(55);
 }
 const char* MDParser::tokenNames[] = {
 	"<0>",
@@ -1214,16 +1462,21 @@ const char* MDParser::tokenNames[] = {
 	"\"component\"",
 	"\"molecule\"",
 	"\"zconstraint\"",
+	"\"restraint\"",
 	"\"atom\"",
 	"\"bond\"",
 	"\"bend\"",
 	"\"torsion\"",
+	"\"inversion\"",
 	"\"rigidBody\"",
 	"\"cutoffGroup\"",
 	"\"fragment\"",
 	"\"members\"",
+	"\"center\"",
 	"\"position\"",
 	"\"orientation\"",
+	"\"flucQ\"",
+	"\"RNEMD\"",
 	"ENDBLOCK",
 	"ID",
 	"ASSIGNEQUAL",
@@ -1261,54 +1514,58 @@ const char* MDParser::tokenNames[] = {
 	0
 };
 
-const unsigned long MDParser::_tokenSet_0_data_[] = { 262256UL, 0UL, 0UL, 0UL };
-// "component" "molecule" "zconstraint" ID 
+const unsigned long MDParser::_tokenSet_0_data_[] = { 11534576UL, 0UL, 0UL, 0UL };
+// "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_0(_tokenSet_0_data_,4);
 const unsigned long MDParser::_tokenSet_1_data_[] = { 2UL, 0UL, 0UL, 0UL };
 // EOF 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_1(_tokenSet_1_data_,4);
-const unsigned long MDParser::_tokenSet_2_data_[] = { 262258UL, 0UL, 0UL, 0UL };
-// EOF "component" "molecule" "zconstraint" ID 
+const unsigned long MDParser::_tokenSet_2_data_[] = { 11534578UL, 0UL, 0UL, 0UL };
+// EOF "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" 
+// ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_2(_tokenSet_2_data_,4);
-const unsigned long MDParser::_tokenSet_3_data_[] = { 8781810UL, 0UL, 0UL, 0UL };
-// EOF "component" "molecule" "zconstraint" "atom" "bond" "bend" "torsion" 
-// "rigidBody" "cutoffGroup" "fragment" "members" "position" "orientation" 
-// ID RCURLY 
+const unsigned long MDParser::_tokenSet_3_data_[] = { 281018354UL, 0UL, 0UL, 0UL };
+// EOF "component" "molecule" "zconstraint" "restraint" "atom" "bond" "bend" 
+// "torsion" "inversion" "rigidBody" "cutoffGroup" "fragment" "members" 
+// "center" "position" "orientation" "flucQ" "RNEMD" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_3(_tokenSet_3_data_,4);
-const unsigned long MDParser::_tokenSet_4_data_[] = { 278400UL, 0UL, 0UL, 0UL };
-// "atom" "bond" "bend" "torsion" "rigidBody" "cutoffGroup" "fragment" 
-// ID 
+const unsigned long MDParser::_tokenSet_4_data_[] = { 8453888UL, 0UL, 0UL, 0UL };
+// "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" 
+// "fragment" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_4(_tokenSet_4_data_,4);
-const unsigned long MDParser::_tokenSet_5_data_[] = { 1048576UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_5_data_[] = { 33554432UL, 0UL, 0UL, 0UL };
 // SEMICOLON 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_5(_tokenSet_5_data_,4);
-const unsigned long MDParser::_tokenSet_6_data_[] = { 437256192UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_6_data_[] = { 1107296256UL, 3UL, 0UL, 0UL };
 // SEMICOLON RBRACKET RPAREN COMMA 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_6(_tokenSet_6_data_,4);
-const unsigned long MDParser::_tokenSet_7_data_[] = { 403701760UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_7_data_[] = { 33554432UL, 3UL, 0UL, 0UL };
 // SEMICOLON RPAREN COMMA 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_7(_tokenSet_7_data_,4);
-const unsigned long MDParser::_tokenSet_8_data_[] = { 8667008UL, 0UL, 0UL, 0UL };
-// "atom" "bond" "bend" "torsion" "rigidBody" "cutoffGroup" "fragment" 
-// ID RCURLY 
+const unsigned long MDParser::_tokenSet_8_data_[] = { 276889344UL, 0UL, 0UL, 0UL };
+// "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" 
+// "fragment" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_8(_tokenSet_8_data_,4);
-const unsigned long MDParser::_tokenSet_9_data_[] = { 360448UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_9_data_[] = { 9175040UL, 0UL, 0UL, 0UL };
 // "position" "orientation" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_9(_tokenSet_9_data_,4);
-const unsigned long MDParser::_tokenSet_10_data_[] = { 8749056UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_10_data_[] = { 277610496UL, 0UL, 0UL, 0UL };
 // "position" "orientation" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_10(_tokenSet_10_data_,4);
-const unsigned long MDParser::_tokenSet_11_data_[] = { 134217728UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_11_data_[] = { 0UL, 1UL, 0UL, 0UL };
 // RPAREN 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_11(_tokenSet_11_data_,4);
-const unsigned long MDParser::_tokenSet_12_data_[] = { 8667136UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_12_data_[] = { 276889600UL, 0UL, 0UL, 0UL };
 // "members" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_12(_tokenSet_12_data_,4);
-const unsigned long MDParser::_tokenSet_13_data_[] = { 8650752UL, 0UL, 0UL, 0UL };
-// ID RCURLY 
+const unsigned long MDParser::_tokenSet_13_data_[] = { 276955136UL, 0UL, 0UL, 0UL };
+// "center" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_13(_tokenSet_13_data_,4);
-const unsigned long MDParser::_tokenSet_14_data_[] = { 402653184UL, 0UL, 0UL, 0UL };
-// RPAREN COMMA 
+const unsigned long MDParser::_tokenSet_14_data_[] = { 276824064UL, 0UL, 0UL, 0UL };
+// ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_14(_tokenSet_14_data_,4);
+const unsigned long MDParser::_tokenSet_15_data_[] = { 0UL, 3UL, 0UL, 0UL };
+// RPAREN COMMA 
+const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_15(_tokenSet_15_data_,4);