--- trunk/src/mdParser/MDParser.cpp	2005/12/16 02:57:00	814
+++ trunk/src/mdParser/MDParser.cpp	2010/05/10 17:28:26	1442
@@ -1,4 +1,4 @@
-/* $ANTLR 2.7.5 (20050406): "MDParser.g" -> "MDParser.cpp"$ */
+/* $ANTLR 2.7.7 (20090623): "MDParser.g" -> "MDParser.cpp"$ */
 #include "MDParser.hpp"
 #include <antlr/NoViableAltException.hpp>
 #include <antlr/SemanticException.hpp>
@@ -93,6 +93,13 @@ void MDParser::statement() {
 			statement_AST = currentAST.root;
 			break;
 		}
+		case RESTRAINT:
+		{
+			restraintblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			statement_AST = currentAST.root;
+			break;
+		}
 		default:
 		{
 			throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(LT(1), getFilename());
@@ -160,9 +167,9 @@ void MDParser::componentblock() {
 		tmp6_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp6_AST);
 		match(RCURLY);
-#line 63 "MDParser.g"
+#line 67 "MDParser.g"
 		tmp6_AST->setType(ENDBLOCK);
-#line 166 "MDParser.cpp"
+#line 173 "MDParser.cpp"
 		componentblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -190,19 +197,19 @@ void MDParser::moleculeblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop15;
+				goto _loop18;
 			}
 			
 		}
-		_loop15:;
+		_loop18:;
 		} // ( ... )*
 		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 76 "MDParser.g"
 		tmp9_AST->setType(ENDBLOCK);
-#line 206 "MDParser.cpp"
+#line 213 "MDParser.cpp"
 		moleculeblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -240,9 +247,9 @@ void MDParser::zconstraintblock() {
 		tmp12_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp12_AST);
 		match(RCURLY);
-#line 66 "MDParser.g"
+#line 70 "MDParser.g"
 		tmp12_AST->setType(ENDBLOCK);
-#line 246 "MDParser.cpp"
+#line 253 "MDParser.cpp"
 		zconstraintblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -252,6 +259,46 @@ void MDParser::zconstraintblock() {
 	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 73 "MDParser.g"
+		tmp15_AST->setType(ENDBLOCK);
+#line 293 "MDParser.cpp"
+		restraintblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_2);
+	}
+	returnAST = restraintblock_AST;
+}
+
 void MDParser::constant() {
 	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
@@ -277,18 +324,18 @@ 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 tmp16_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp16_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp16_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 tmp17_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp17_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp17_AST);
 			match(StringLiteral);
 			constant_AST = currentAST.root;
 			break;
@@ -315,18 +362,18 @@ 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 tmp18_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp18_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp18_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 tmp19_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp19_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp19_AST);
 			match(NUM_LONG);
 			intConst_AST = currentAST.root;
 			break;
@@ -353,18 +400,18 @@ 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 tmp20_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp20_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp20_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 tmp21_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp21_AST = astFactory->create(LT(1));
+			astFactory->addASTChild(currentAST, tmp21_AST);
 			match(NUM_DOUBLE);
 			floatConst_AST = currentAST.root;
 			break;
@@ -424,6 +471,13 @@ void MDParser::moleculestatement() {
 			moleculestatement_AST = currentAST.root;
 			break;
 		}
+		case INVERSION:
+		{
+			inversionblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			moleculestatement_AST = currentAST.root;
+			break;
+		}
 		case RIGIDBODY:
 		{
 			rigidbodyblock();
@@ -464,9 +518,9 @@ 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 tmp22_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp22_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp22_AST);
 		match(ATOM);
 		match(LBRACKET);
 		intConst();
@@ -480,19 +534,19 @@ void MDParser::atomblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop19;
+				goto _loop22;
 			}
 			
 		}
-		_loop19:;
+		_loop22:;
 		} // ( ... )*
-		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 tmp26_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp26_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp26_AST);
 		match(RCURLY);
-#line 82 "MDParser.g"
-		tmp23_AST->setType(ENDBLOCK);
-#line 496 "MDParser.cpp"
+#line 90 "MDParser.g"
+		tmp26_AST->setType(ENDBLOCK);
+#line 550 "MDParser.cpp"
 		atomblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -508,9 +562,9 @@ 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 tmp27_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp27_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp27_AST);
 		match(BOND);
 		{
 		switch ( LA(1)) {
@@ -539,19 +593,19 @@ void MDParser::bondblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop24;
+				goto _loop27;
 			}
 			
 		}
-		_loop24:;
+		_loop27:;
 		} // ( ... )*
-		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 tmp31_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp31_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp31_AST);
 		match(RCURLY);
-#line 91 "MDParser.g"
-		tmp28_AST->setType(ENDBLOCK);
-#line 555 "MDParser.cpp"
+#line 99 "MDParser.g"
+		tmp31_AST->setType(ENDBLOCK);
+#line 609 "MDParser.cpp"
 		bondblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -567,9 +621,9 @@ 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 tmp32_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp32_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp32_AST);
 		match(BEND);
 		{
 		switch ( LA(1)) {
@@ -598,19 +652,19 @@ void MDParser::bendblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop29;
+				goto _loop32;
 			}
 			
 		}
-		_loop29:;
+		_loop32:;
 		} // ( ... )*
-		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 tmp36_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp36_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp36_AST);
 		match(RCURLY);
-#line 98 "MDParser.g"
-		tmp33_AST->setType(ENDBLOCK);
-#line 614 "MDParser.cpp"
+#line 106 "MDParser.g"
+		tmp36_AST->setType(ENDBLOCK);
+#line 668 "MDParser.cpp"
 		bendblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -626,9 +680,9 @@ 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 tmp37_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp37_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp37_AST);
 		match(TORSION);
 		{
 		switch ( LA(1)) {
@@ -657,19 +711,19 @@ void MDParser::torsionblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop34;
+				goto _loop37;
 			}
 			
 		}
-		_loop34:;
+		_loop37:;
 		} // ( ... )*
-		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 tmp41_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp41_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp41_AST);
 		match(RCURLY);
-#line 105 "MDParser.g"
-		tmp38_AST->setType(ENDBLOCK);
-#line 673 "MDParser.cpp"
+#line 113 "MDParser.g"
+		tmp41_AST->setType(ENDBLOCK);
+#line 727 "MDParser.cpp"
 		torsionblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -677,6 +731,65 @@ void MDParser::torsionblock() {
 		recover(ex,_tokenSet_8);
 	}
 	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 tmp42_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp42_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp42_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 _loop42;
+			}
+			
+		}
+		_loop42:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp46_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp46_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp46_AST);
+		match(RCURLY);
+#line 120 "MDParser.g"
+		tmp46_AST->setType(ENDBLOCK);
+#line 786 "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() {
@@ -685,9 +798,9 @@ void MDParser::rigidbodyblock() {
 	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 tmp47_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp47_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp47_AST);
 		match(RIGIDBODY);
 		match(LBRACKET);
 		intConst();
@@ -701,19 +814,19 @@ void MDParser::rigidbodyblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop38;
+				goto _loop46;
 			}
 			
 		}
-		_loop38:;
+		_loop46:;
 		} // ( ... )*
-		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 tmp51_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp51_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp51_AST);
 		match(RCURLY);
-#line 112 "MDParser.g"
-		tmp43_AST->setType(ENDBLOCK);
-#line 717 "MDParser.cpp"
+#line 127 "MDParser.g"
+		tmp51_AST->setType(ENDBLOCK);
+#line 830 "MDParser.cpp"
 		rigidbodyblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -729,9 +842,9 @@ 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 tmp52_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp52_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp52_AST);
 		match(CUTOFFGROUP);
 		{
 		switch ( LA(1)) {
@@ -760,19 +873,19 @@ void MDParser::cutoffgroupblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop43;
+				goto _loop51;
 			}
 			
 		}
-		_loop43:;
+		_loop51:;
 		} // ( ... )*
-		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 tmp56_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp56_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp56_AST);
 		match(RCURLY);
-#line 119 "MDParser.g"
-		tmp48_AST->setType(ENDBLOCK);
-#line 776 "MDParser.cpp"
+#line 134 "MDParser.g"
+		tmp56_AST->setType(ENDBLOCK);
+#line 889 "MDParser.cpp"
 		cutoffgroupblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -788,9 +901,9 @@ 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 tmp57_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp57_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp57_AST);
 		match(FRAGMENT);
 		match(LBRACKET);
 		intConst();
@@ -804,19 +917,19 @@ void MDParser::fragmentblock() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop47;
+				goto _loop55;
 			}
 			
 		}
-		_loop47:;
+		_loop55:;
 		} // ( ... )*
-		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 tmp61_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp61_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp61_AST);
 		match(RCURLY);
-#line 126 "MDParser.g"
-		tmp53_AST->setType(ENDBLOCK);
-#line 820 "MDParser.cpp"
+#line 141 "MDParser.g"
+		tmp61_AST->setType(ENDBLOCK);
+#line 933 "MDParser.cpp"
 		fragmentblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -842,9 +955,9 @@ 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 tmp62_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp62_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp62_AST);
 			match(POSITION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -856,9 +969,9 @@ 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 tmp66_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp66_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp66_AST);
 			match(ORIENTATION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -897,11 +1010,11 @@ void MDParser::doubleNumberTuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop51;
+				goto _loop59;
 			}
 			
 		}
-		_loop51:;
+		_loop59:;
 		} // ( ... )*
 		doubleNumberTuple_AST = currentAST.root;
 	}
@@ -928,9 +1041,9 @@ 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 tmp71_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp71_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp71_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -969,11 +1082,11 @@ void MDParser::inttuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop54;
+				goto _loop62;
 			}
 			
 		}
-		_loop54:;
+		_loop62:;
 		} // ( ... )*
 		inttuple_AST = currentAST.root;
 	}
@@ -1000,9 +1113,9 @@ 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 tmp76_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp76_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp76_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1041,9 +1154,9 @@ 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 tmp80_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp80_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp80_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1064,6 +1177,47 @@ void MDParser::torsionstatement() {
 		recover(ex,_tokenSet_12);
 	}
 	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 tmp84_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp84_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp84_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() {
@@ -1082,9 +1236,9 @@ 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 tmp88_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp88_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp88_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1123,9 +1277,9 @@ 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 tmp92_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp92_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp92_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1160,7 +1314,7 @@ 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 +1351,14 @@ 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(53);
 }
 const char* MDParser::tokenNames[] = {
 	"<0>",
@@ -1214,14 +1368,17 @@ const char* MDParser::tokenNames[] = {
 	"\"component\"",
 	"\"molecule\"",
 	"\"zconstraint\"",
+	"\"restraint\"",
 	"\"atom\"",
 	"\"bond\"",
 	"\"bend\"",
 	"\"torsion\"",
+	"\"inversion\"",
 	"\"rigidBody\"",
 	"\"cutoffGroup\"",
 	"\"fragment\"",
 	"\"members\"",
+	"\"center\"",
 	"\"position\"",
 	"\"orientation\"",
 	"ENDBLOCK",
@@ -1261,54 +1418,57 @@ 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_[] = { 2097392UL, 0UL, 0UL, 0UL };
+// "component" "molecule" "zconstraint" "restraint" 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_[] = { 2097394UL, 0UL, 0UL, 0UL };
+// EOF "component" "molecule" "zconstraint" "restraint" 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_[] = { 70254578UL, 0UL, 0UL, 0UL };
+// EOF "component" "molecule" "zconstraint" "restraint" "atom" "bond" "bend" 
+// "torsion" "inversion" "rigidBody" "cutoffGroup" "fragment" "members" 
+// "center" "position" "orientation" 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_[] = { 2162432UL, 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_[] = { 8388608UL, 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_[] = { 3498049536UL, 0UL, 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_[] = { 3229614080UL, 0UL, 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_[] = { 69271296UL, 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_[] = { 2883584UL, 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_[] = { 69992448UL, 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_[] = { 1073741824UL, 0UL, 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_[] = { 69271552UL, 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_[] = { 69337088UL, 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_[] = { 69206016UL, 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_[] = { 3221225472UL, 0UL, 0UL, 0UL };
+// RPAREN COMMA 
+const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_15(_tokenSet_15_data_,4);