--- trunk/src/mdParser/MDParser.cpp	2012/08/22 02:28:28	1782
+++ trunk/src/mdParser/MDParser.cpp	2014/11/13 17:49:44	2040
@@ -1,4 +1,4 @@
-/* $ANTLR 2.7.7 (20120725): "MDParser.g" -> "MDParser.cpp"$ */
+/* $ANTLR 2.7.7 (20141024): "MDParser.g" -> "MDParser.cpp"$ */
 #include "MDParser.hpp"
 #include <antlr/NoViableAltException.hpp>
 #include <antlr/SemanticException.hpp>
@@ -188,7 +188,7 @@ void MDParser::componentblock() {
 		tmp6_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp6_AST);
 		match(RCURLY);
-#line 74 "MDParser.g"
+#line 77 "MDParser.g"
 		tmp6_AST->setType(ENDBLOCK);
 #line 194 "MDParser.cpp"
 		componentblock_AST = currentAST.root;
@@ -228,7 +228,7 @@ void MDParser::moleculeblock() {
 		tmp9_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp9_AST);
 		match(RCURLY);
-#line 92 "MDParser.g"
+#line 95 "MDParser.g"
 		tmp9_AST->setType(ENDBLOCK);
 #line 234 "MDParser.cpp"
 		moleculeblock_AST = currentAST.root;
@@ -268,7 +268,7 @@ void MDParser::zconstraintblock() {
 		tmp12_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp12_AST);
 		match(RCURLY);
-#line 77 "MDParser.g"
+#line 80 "MDParser.g"
 		tmp12_AST->setType(ENDBLOCK);
 #line 274 "MDParser.cpp"
 		zconstraintblock_AST = currentAST.root;
@@ -308,7 +308,7 @@ void MDParser::restraintblock() {
 		tmp15_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp15_AST);
 		match(RCURLY);
-#line 80 "MDParser.g"
+#line 83 "MDParser.g"
 		tmp15_AST->setType(ENDBLOCK);
 #line 314 "MDParser.cpp"
 		restraintblock_AST = currentAST.root;
@@ -348,7 +348,7 @@ void MDParser::flucqblock() {
 		tmp18_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp18_AST);
 		match(RCURLY);
-#line 83 "MDParser.g"
+#line 86 "MDParser.g"
 		tmp18_AST->setType(ENDBLOCK);
 #line 354 "MDParser.cpp"
 		flucqblock_AST = currentAST.root;
@@ -388,7 +388,7 @@ void MDParser::rnemdblock() {
 		tmp21_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp21_AST);
 		match(RCURLY);
-#line 86 "MDParser.g"
+#line 89 "MDParser.g"
 		tmp21_AST->setType(ENDBLOCK);
 #line 394 "MDParser.cpp"
 		rnemdblock_AST = currentAST.root;
@@ -428,7 +428,7 @@ void MDParser::minimizerblock() {
 		tmp24_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp24_AST);
 		match(RCURLY);
-#line 89 "MDParser.g"
+#line 92 "MDParser.g"
 		tmp24_AST->setType(ENDBLOCK);
 #line 434 "MDParser.cpp"
 		minimizerblock_AST = currentAST.root;
@@ -587,23 +587,11 @@ void MDParser::vectorConst() {
 		tmp31_AST = astFactory->create(LT(1));
 		astFactory->makeASTRoot(currentAST, tmp31_AST);
 		match(LPAREN);
-		doubleNumber();
+		doubleNumberTuple();
 		astFactory->addASTChild( currentAST, returnAST );
 		ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 		tmp32_AST = astFactory->create(LT(1));
 		astFactory->addASTChild(currentAST, tmp32_AST);
-		match(COMMA);
-		doubleNumber();
-		astFactory->addASTChild( currentAST, returnAST );
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp33_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp33_AST);
-		match(COMMA);
-		doubleNumber();
-		astFactory->addASTChild( currentAST, returnAST );
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp34_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp34_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp34_AST);
 		match(RPAREN);
 		vectorConst_AST = currentAST.root;
 	}
@@ -680,6 +668,13 @@ void MDParser::moleculestatement() {
 		case FRAGMENT:
 		{
 			fragmentblock();
+			astFactory->addASTChild( currentAST, returnAST );
+			moleculestatement_AST = currentAST.root;
+			break;
+		}
+		case CONSTRAINT:
+		{
+			constraintblock();
 			astFactory->addASTChild( currentAST, returnAST );
 			moleculestatement_AST = currentAST.root;
 			break;
@@ -703,9 +698,9 @@ void MDParser::atomblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp35_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp35_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp35_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(ATOM);
 		match(LBRACKET);
 		intConst();
@@ -725,13 +720,13 @@ void MDParser::atomblock() {
 		}
 		_loop31:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp39_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp39_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp39_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 106 "MDParser.g"
-		tmp39_AST->setType(ENDBLOCK);
-#line 735 "MDParser.cpp"
+#line 110 "MDParser.g"
+		tmp37_AST->setType(ENDBLOCK);
+#line 730 "MDParser.cpp"
 		atomblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -747,9 +742,9 @@ void MDParser::bondblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp40_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp40_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp40_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(BOND);
 		{
 		switch ( LA(1)) {
@@ -784,13 +779,13 @@ void MDParser::bondblock() {
 		}
 		_loop36:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp44_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp44_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp44_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 115 "MDParser.g"
-		tmp44_AST->setType(ENDBLOCK);
-#line 794 "MDParser.cpp"
+#line 119 "MDParser.g"
+		tmp42_AST->setType(ENDBLOCK);
+#line 789 "MDParser.cpp"
 		bondblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -806,9 +801,9 @@ void MDParser::bendblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp45_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp45_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp45_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(BEND);
 		{
 		switch ( LA(1)) {
@@ -843,13 +838,13 @@ void MDParser::bendblock() {
 		}
 		_loop41:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp49_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp49_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp49_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 122 "MDParser.g"
-		tmp49_AST->setType(ENDBLOCK);
-#line 853 "MDParser.cpp"
+#line 126 "MDParser.g"
+		tmp47_AST->setType(ENDBLOCK);
+#line 848 "MDParser.cpp"
 		bendblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -865,9 +860,9 @@ void MDParser::torsionblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp50_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp50_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp50_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp48_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp48_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp48_AST);
 		match(TORSION);
 		{
 		switch ( LA(1)) {
@@ -902,13 +897,13 @@ void MDParser::torsionblock() {
 		}
 		_loop46:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp54_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp54_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp54_AST);
+		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 129 "MDParser.g"
-		tmp54_AST->setType(ENDBLOCK);
-#line 912 "MDParser.cpp"
+#line 133 "MDParser.g"
+		tmp52_AST->setType(ENDBLOCK);
+#line 907 "MDParser.cpp"
 		torsionblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -924,9 +919,9 @@ void MDParser::inversionblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST inversionblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp55_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp55_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp55_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(INVERSION);
 		{
 		switch ( LA(1)) {
@@ -950,7 +945,7 @@ void MDParser::inversionblock() {
 		match(LCURLY);
 		{ // ( ... )*
 		for (;;) {
-			if ((LA(1) == CENTER || LA(1) == ID)) {
+			if ((_tokenSet_10.member(LA(1)))) {
 				inversionstatement();
 				astFactory->addASTChild( currentAST, returnAST );
 			}
@@ -961,13 +956,13 @@ void MDParser::inversionblock() {
 		}
 		_loop51:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp59_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp59_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp59_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 136 "MDParser.g"
-		tmp59_AST->setType(ENDBLOCK);
-#line 971 "MDParser.cpp"
+#line 140 "MDParser.g"
+		tmp57_AST->setType(ENDBLOCK);
+#line 966 "MDParser.cpp"
 		inversionblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -983,9 +978,9 @@ void MDParser::rigidbodyblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp60_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp60_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp60_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(RIGIDBODY);
 		match(LBRACKET);
 		intConst();
@@ -1005,13 +1000,13 @@ void MDParser::rigidbodyblock() {
 		}
 		_loop55:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp64_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp64_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp64_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 143 "MDParser.g"
-		tmp64_AST->setType(ENDBLOCK);
-#line 1015 "MDParser.cpp"
+#line 148 "MDParser.g"
+		tmp62_AST->setType(ENDBLOCK);
+#line 1010 "MDParser.cpp"
 		rigidbodyblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -1027,9 +1022,9 @@ void MDParser::cutoffgroupblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp65_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp65_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp65_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(CUTOFFGROUP);
 		{
 		switch ( LA(1)) {
@@ -1064,13 +1059,13 @@ void MDParser::cutoffgroupblock() {
 		}
 		_loop60:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp69_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp69_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp69_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 150 "MDParser.g"
-		tmp69_AST->setType(ENDBLOCK);
-#line 1074 "MDParser.cpp"
+#line 155 "MDParser.g"
+		tmp67_AST->setType(ENDBLOCK);
+#line 1069 "MDParser.cpp"
 		cutoffgroupblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -1086,9 +1081,9 @@ void MDParser::fragmentblock() {
 	ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
 	
 	try {      // for error handling
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp70_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp70_AST = astFactory->create(LT(1));
-		astFactory->makeASTRoot(currentAST, tmp70_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(FRAGMENT);
 		match(LBRACKET);
 		intConst();
@@ -1108,13 +1103,13 @@ void MDParser::fragmentblock() {
 		}
 		_loop64:;
 		} // ( ... )*
-		ANTLR_USE_NAMESPACE(antlr)RefAST tmp74_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-		tmp74_AST = astFactory->create(LT(1));
-		astFactory->addASTChild(currentAST, tmp74_AST);
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp72_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp72_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp72_AST);
 		match(RCURLY);
-#line 157 "MDParser.g"
-		tmp74_AST->setType(ENDBLOCK);
-#line 1118 "MDParser.cpp"
+#line 162 "MDParser.g"
+		tmp72_AST->setType(ENDBLOCK);
+#line 1113 "MDParser.cpp"
 		fragmentblock_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
@@ -1122,6 +1117,65 @@ void MDParser::fragmentblock() {
 		recover(ex,_tokenSet_8);
 	}
 	returnAST = fragmentblock_AST;
+}
+
+void MDParser::constraintblock() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST constraintblock_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp73_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp73_AST = astFactory->create(LT(1));
+		astFactory->makeASTRoot(currentAST, tmp73_AST);
+		match(CONSTRAINT);
+		{
+		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) == MEMBERS || LA(1) == ID)) {
+				constraintstatement();
+				astFactory->addASTChild( currentAST, returnAST );
+			}
+			else {
+				goto _loop69;
+			}
+			
+		}
+		_loop69:;
+		} // ( ... )*
+		ANTLR_USE_NAMESPACE(antlr)RefAST tmp77_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+		tmp77_AST = astFactory->create(LT(1));
+		astFactory->addASTChild(currentAST, tmp77_AST);
+		match(RCURLY);
+#line 168 "MDParser.g"
+		tmp77_AST->setType(ENDBLOCK);
+#line 1172 "MDParser.cpp"
+		constraintblock_AST = currentAST.root;
+	}
+	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
+		reportError(ex);
+		recover(ex,_tokenSet_8);
+	}
+	returnAST = constraintblock_AST;
 }
 
 void MDParser::atomstatement() {
@@ -1140,9 +1194,9 @@ void MDParser::atomstatement() {
 		}
 		case POSITION:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp75_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp75_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp75_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp78_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp78_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp78_AST);
 			match(POSITION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -1154,9 +1208,9 @@ void MDParser::atomstatement() {
 		}
 		case ORIENTATION:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp79_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp79_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp79_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(ORIENTATION);
 			match(LPAREN);
 			doubleNumberTuple();
@@ -1174,7 +1228,7 @@ void MDParser::atomstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_10);
+		recover(ex,_tokenSet_11);
 	}
 	returnAST = atomstatement_AST;
 }
@@ -1195,17 +1249,17 @@ void MDParser::doubleNumberTuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop68;
+				goto _loop73;
 			}
 			
 		}
-		_loop68:;
+		_loop73:;
 		} // ( ... )*
 		doubleNumberTuple_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_11);
+		recover(ex,_tokenSet_12);
 	}
 	returnAST = doubleNumberTuple_AST;
 }
@@ -1226,9 +1280,9 @@ void MDParser::bondstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp84_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp84_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp84_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp87_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp87_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp87_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1246,7 +1300,7 @@ void MDParser::bondstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_12);
+		recover(ex,_tokenSet_13);
 	}
 	returnAST = bondstatement_AST;
 }
@@ -1267,17 +1321,17 @@ void MDParser::inttuple() {
 				astFactory->addASTChild( currentAST, returnAST );
 			}
 			else {
-				goto _loop71;
+				goto _loop76;
 			}
 			
 		}
-		_loop71:;
+		_loop76:;
 		} // ( ... )*
 		inttuple_AST = currentAST.root;
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_11);
+		recover(ex,_tokenSet_12);
 	}
 	returnAST = inttuple_AST;
 }
@@ -1298,9 +1352,9 @@ void MDParser::bendstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp89_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp89_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp89_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();
@@ -1318,7 +1372,7 @@ void MDParser::bendstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_12);
+		recover(ex,_tokenSet_13);
 	}
 	returnAST = bendstatement_AST;
 }
@@ -1339,9 +1393,9 @@ void MDParser::torsionstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp93_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp93_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp93_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp96_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp96_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp96_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1359,7 +1413,7 @@ void MDParser::torsionstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_12);
+		recover(ex,_tokenSet_13);
 	}
 	returnAST = torsionstatement_AST;
 }
@@ -1380,9 +1434,9 @@ void MDParser::inversionstatement() {
 		}
 		case CENTER:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp97_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp97_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp97_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp100_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp100_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp100_AST);
 			match(CENTER);
 			match(LPAREN);
 			intConst();
@@ -1392,6 +1446,20 @@ void MDParser::inversionstatement() {
 			inversionstatement_AST = currentAST.root;
 			break;
 		}
+		case SATELLITES:
+		{
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp104_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp104_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp104_AST);
+			match(SATELLITES);
+			match(LPAREN);
+			inttuple();
+			astFactory->addASTChild( currentAST, returnAST );
+			match(RPAREN);
+			match(SEMICOLON);
+			inversionstatement_AST = currentAST.root;
+			break;
+		}
 		default:
 		{
 			throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(LT(1), getFilename());
@@ -1400,7 +1468,7 @@ void MDParser::inversionstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_13);
+		recover(ex,_tokenSet_14);
 	}
 	returnAST = inversionstatement_AST;
 }
@@ -1421,9 +1489,9 @@ void MDParser::rigidbodystatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp101_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp101_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp101_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp108_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp108_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp108_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1441,7 +1509,7 @@ void MDParser::rigidbodystatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_12);
+		recover(ex,_tokenSet_13);
 	}
 	returnAST = rigidbodystatement_AST;
 }
@@ -1462,9 +1530,9 @@ void MDParser::cutoffgroupstatement() {
 		}
 		case MEMBERS:
 		{
-			ANTLR_USE_NAMESPACE(antlr)RefAST tmp105_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
-			tmp105_AST = astFactory->create(LT(1));
-			astFactory->makeASTRoot(currentAST, tmp105_AST);
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp112_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp112_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp112_AST);
 			match(MEMBERS);
 			match(LPAREN);
 			inttuple();
@@ -1482,7 +1550,7 @@ void MDParser::cutoffgroupstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_12);
+		recover(ex,_tokenSet_13);
 	}
 	returnAST = cutoffgroupstatement_AST;
 }
@@ -1499,9 +1567,50 @@ void MDParser::fragmentstatement() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_14);
+		recover(ex,_tokenSet_15);
 	}
 	returnAST = fragmentstatement_AST;
+}
+
+void MDParser::constraintstatement() {
+	returnAST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	ANTLR_USE_NAMESPACE(antlr)ASTPair currentAST;
+	ANTLR_USE_NAMESPACE(antlr)RefAST constraintstatement_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+	
+	try {      // for error handling
+		switch ( LA(1)) {
+		case ID:
+		{
+			assignment();
+			astFactory->addASTChild( currentAST, returnAST );
+			constraintstatement_AST = currentAST.root;
+			break;
+		}
+		case MEMBERS:
+		{
+			ANTLR_USE_NAMESPACE(antlr)RefAST tmp116_AST = ANTLR_USE_NAMESPACE(antlr)nullAST;
+			tmp116_AST = astFactory->create(LT(1));
+			astFactory->makeASTRoot(currentAST, tmp116_AST);
+			match(MEMBERS);
+			match(LPAREN);
+			inttuple();
+			astFactory->addASTChild( currentAST, returnAST );
+			match(RPAREN);
+			match(SEMICOLON);
+			constraintstatement_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 = constraintstatement_AST;
 }
 
 void MDParser::doubleNumber() {
@@ -1536,14 +1645,14 @@ void MDParser::doubleNumber() {
 	}
 	catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) {
 		reportError(ex);
-		recover(ex,_tokenSet_15);
+		recover(ex,_tokenSet_16);
 	}
 	returnAST = doubleNumber_AST;
 }
 
 void MDParser::initializeASTFactory( ANTLR_USE_NAMESPACE(antlr)ASTFactory& factory )
 {
-	factory.setMaxNodeType(56);
+	factory.setMaxNodeType(59);
 }
 const char* MDParser::tokenNames[] = {
 	"<0>",
@@ -1561,9 +1670,12 @@ const char* MDParser::tokenNames[] = {
 	"\"inversion\"",
 	"\"rigidBody\"",
 	"\"cutoffGroup\"",
+	"\"constraint\"",
+	"\"distance\"",
 	"\"fragment\"",
 	"\"members\"",
 	"\"center\"",
+	"\"satellites\"",
 	"\"position\"",
 	"\"orientation\"",
 	"\"flucQ\"",
@@ -1606,59 +1718,63 @@ const char* MDParser::tokenNames[] = {
 	0
 };
 
-const unsigned long MDParser::_tokenSet_0_data_[] = { 24117488UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_0_data_[] = { 192938224UL, 0UL, 0UL, 0UL };
 // "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" "minimizer" 
 // 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_[] = { 24117490UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_2_data_[] = { 192938226UL, 0UL, 0UL, 0UL };
 // EOF "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" 
 // "minimizer" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_2(_tokenSet_2_data_,4);
-const unsigned long MDParser::_tokenSet_3_data_[] = { 562036722UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_3_data_[] = { 201261042UL, 1UL, 0UL, 0UL };
 // EOF "component" "molecule" "zconstraint" "restraint" "atom" "bond" "bend" 
-// "torsion" "inversion" "rigidBody" "cutoffGroup" "fragment" "members" 
-// "center" "position" "orientation" "flucQ" "RNEMD" "minimizer" ID RCURLY 
+// "torsion" "inversion" "rigidBody" "cutoffGroup" "constraint" "fragment" 
+// "members" "center" "satellites" "position" "orientation" "flucQ" "RNEMD" 
+// "minimizer" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_3(_tokenSet_3_data_,4);
-const unsigned long MDParser::_tokenSet_4_data_[] = { 16842496UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_4_data_[] = { 134414080UL, 0UL, 0UL, 0UL };
 // "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" 
-// "fragment" ID 
+// "constraint" "fragment" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_4(_tokenSet_4_data_,4);
-const unsigned long MDParser::_tokenSet_5_data_[] = { 67108864UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_5_data_[] = { 536870912UL, 0UL, 0UL, 0UL };
 // SEMICOLON 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_5(_tokenSet_5_data_,4);
-const unsigned long MDParser::_tokenSet_6_data_[] = { 2214592512UL, 6UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_6_data_[] = { 536870912UL, 52UL, 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_[] = { 67108864UL, 6UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_7_data_[] = { 536870912UL, 48UL, 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_[] = { 553713408UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_8_data_[] = { 134414080UL, 1UL, 0UL, 0UL };
 // "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" 
-// "fragment" ID RCURLY 
+// "constraint" "fragment" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_8(_tokenSet_8_data_,4);
-const unsigned long MDParser::_tokenSet_9_data_[] = { 17563648UL, 0UL, 0UL, 0UL };
+const unsigned long MDParser::_tokenSet_9_data_[] = { 140509184UL, 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_[] = { 554434560UL, 0UL, 0UL, 0UL };
-// "position" "orientation" ID RCURLY 
+const unsigned long MDParser::_tokenSet_10_data_[] = { 135790592UL, 0UL, 0UL, 0UL };
+// "center" "satellites" ID 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_10(_tokenSet_10_data_,4);
-const unsigned long MDParser::_tokenSet_11_data_[] = { 0UL, 2UL, 0UL, 0UL };
-// RPAREN 
+const unsigned long MDParser::_tokenSet_11_data_[] = { 140509184UL, 1UL, 0UL, 0UL };
+// "position" "orientation" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_11(_tokenSet_11_data_,4);
-const unsigned long MDParser::_tokenSet_12_data_[] = { 553713664UL, 0UL, 0UL, 0UL };
-// "members" ID RCURLY 
+const unsigned long MDParser::_tokenSet_12_data_[] = { 0UL, 16UL, 0UL, 0UL };
+// RPAREN 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_12(_tokenSet_12_data_,4);
-const unsigned long MDParser::_tokenSet_13_data_[] = { 553779200UL, 0UL, 0UL, 0UL };
-// "center" ID RCURLY 
+const unsigned long MDParser::_tokenSet_13_data_[] = { 134479872UL, 1UL, 0UL, 0UL };
+// "members" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_13(_tokenSet_13_data_,4);
-const unsigned long MDParser::_tokenSet_14_data_[] = { 553648128UL, 0UL, 0UL, 0UL };
-// ID RCURLY 
+const unsigned long MDParser::_tokenSet_14_data_[] = { 135790592UL, 1UL, 0UL, 0UL };
+// "center" "satellites" ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_14(_tokenSet_14_data_,4);
-const unsigned long MDParser::_tokenSet_15_data_[] = { 0UL, 6UL, 0UL, 0UL };
-// RPAREN COMMA 
+const unsigned long MDParser::_tokenSet_15_data_[] = { 134217728UL, 1UL, 0UL, 0UL };
+// ID RCURLY 
 const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_15(_tokenSet_15_data_,4);
+const unsigned long MDParser::_tokenSet_16_data_[] = { 0UL, 48UL, 0UL, 0UL };
+// RPAREN COMMA 
+const ANTLR_USE_NAMESPACE(antlr)BitSet MDParser::_tokenSet_16(_tokenSet_16_data_,4);