--- trunk/src/mdParser/MDTreeParser.cpp 2005/12/02 15:38:03 770 +++ branches/development/src/mdParser/MDTreeParser.cpp 2012/08/09 15:52:59 1776 @@ -1,4 +1,4 @@ -/* $ANTLR 2.7.5 (20050406): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ +/* $ANTLR 2.7.7 (20120725): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ #include "MDTreeParser.hpp" #include #include @@ -13,7 +13,7 @@ void MDTreeParser::mdfile(ANTLR_USE_NAMESPACE(antlr)Re } void MDTreeParser::mdfile(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST mdfile_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST mdfile_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling { // ( ... )* @@ -44,7 +44,7 @@ void MDTreeParser::statement(ANTLR_USE_NAMESPACE(antlr } void MDTreeParser::statement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST statement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST statement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -74,6 +74,30 @@ void MDTreeParser::statement(ANTLR_USE_NAMESPACE(antlr _t = _retTree; break; } + case RESTRAINT: + { + restraintblock(_t); + _t = _retTree; + break; + } + case FLUCQ: + { + flucqblock(_t); + _t = _retTree; + break; + } + case RNEMD: + { + rnemdblock(_t); + _t = _retTree; + break; + } + case MINIMIZER: + { + minimizerblock(_t); + _t = _retTree; + break; + } default: { throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); @@ -89,7 +113,7 @@ void MDTreeParser::assignment(ANTLR_USE_NAMESPACE(antl } void MDTreeParser::assignment(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST assignment_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST assignment_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; ANTLR_USE_NAMESPACE(antlr)RefAST id = ANTLR_USE_NAMESPACE(antlr)nullAST; try { // for error handling @@ -114,16 +138,16 @@ void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE( } void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST componentblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST componentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t13 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t10 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp2_AST_in = _t; match(_t,COMPONENT); _t = _t->getFirstChild(); -#line 69 "MDTreeParser.g" +#line 72 "MDTreeParser.g" Component* currComponet = new Component(); blockStack.push(currComponet); -#line 127 "MDTreeParser.cpp" +#line 151 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -133,20 +157,20 @@ void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE( _t = _retTree; } else { - goto _loop15; + goto _loop12; } } - _loop15:; + _loop12:; } // ( ... )* ANTLR_USE_NAMESPACE(antlr)RefAST tmp3_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t13; + _t = __t10; _t = _t->getNextSibling(); -#line 71 "MDTreeParser.g" +#line 74 "MDTreeParser.g" blockStack.top()->validate();blockStack.pop(); currConf->addComponent(currComponet); -#line 150 "MDTreeParser.cpp" +#line 174 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -157,16 +181,16 @@ void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(a } void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST moleculeblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST moleculeblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t21 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t34 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp4_AST_in = _t; match(_t,MOLECULE); _t = _t->getFirstChild(); -#line 79 "MDTreeParser.g" +#line 103 "MDTreeParser.g" MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp); -#line 170 "MDTreeParser.cpp" +#line 194 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -176,20 +200,20 @@ void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(a _t = _retTree; } else { - goto _loop23; + goto _loop36; } } - _loop23:; + _loop36:; } // ( ... )* ANTLR_USE_NAMESPACE(antlr)RefAST tmp5_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t21; + _t = __t34; _t = _t->getNextSibling(); -#line 81 "MDTreeParser.g" +#line 105 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp); -#line 193 "MDTreeParser.cpp" +#line 217 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -200,16 +224,16 @@ void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC } void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST zconstraintblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST zconstraintblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t17 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t14 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp6_AST_in = _t; match(_t,ZCONSTRAINT); _t = _t->getFirstChild(); -#line 74 "MDTreeParser.g" +#line 77 "MDTreeParser.g" ZConsStamp* currZConsStamp = new ZConsStamp(); blockStack.push(currZConsStamp); -#line 213 "MDTreeParser.cpp" +#line 237 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -219,20 +243,106 @@ void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC _t = _retTree; } else { - goto _loop19; + goto _loop16; } } - _loop19:; + _loop16:; } // ( ... )* ANTLR_USE_NAMESPACE(antlr)RefAST tmp7_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t17; + _t = __t14; _t = _t->getNextSibling(); -#line 76 "MDTreeParser.g" +#line 79 "MDTreeParser.g" blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp); -#line 236 "MDTreeParser.cpp" +#line 260 "MDTreeParser.cpp" + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + +void MDTreeParser::restraintblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST restraintblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + ANTLR_USE_NAMESPACE(antlr)RefAST __t18 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; + match(_t,RESTRAINT); + _t = _t->getFirstChild(); +#line 82 "MDTreeParser.g" + RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp); +#line 280 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == ASSIGNEQUAL)) { + assignment(_t); + _t = _retTree; + } + else { + goto _loop20; + } + + } + _loop20:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t18; + _t = _t->getNextSibling(); +#line 84 "MDTreeParser.g" + blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp); +#line 303 "MDTreeParser.cpp" + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + +void MDTreeParser::flucqblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST flucqblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + ANTLR_USE_NAMESPACE(antlr)RefAST __t22 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; + match(_t,FLUCQ); + _t = _t->getFirstChild(); +#line 87 "MDTreeParser.g" + FluctuatingChargeParameters* flucQpars = new FluctuatingChargeParameters(); blockStack.push(flucQpars); +#line 323 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == ASSIGNEQUAL)) { + assignment(_t); + _t = _retTree; + } + else { + goto _loop24; + } + + } + _loop24:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t22; + _t = _t->getNextSibling(); +#line 89 "MDTreeParser.g" + blockStack.top()->validate();blockStack.pop(); currConf->addFluctuatingChargeParameters(flucQpars); +#line 346 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -242,36 +352,170 @@ void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC _retTree = _t; } +void MDTreeParser::rnemdblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST rnemdblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; + match(_t,RNEMD); + _t = _t->getFirstChild(); +#line 92 "MDTreeParser.g" + RNEMDParameters* rnemdPars = new RNEMDParameters(); blockStack.push(rnemdPars); +#line 366 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == ASSIGNEQUAL)) { + assignment(_t); + _t = _retTree; + } + else { + goto _loop28; + } + + } + _loop28:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t26; + _t = _t->getNextSibling(); +#line 94 "MDTreeParser.g" + blockStack.top()->validate();blockStack.pop(); currConf->addRNEMDParameters(rnemdPars); +#line 389 "MDTreeParser.cpp" + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + +void MDTreeParser::minimizerblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST minimizerblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + ANTLR_USE_NAMESPACE(antlr)RefAST __t30 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; + match(_t,MINIMIZER); + _t = _t->getFirstChild(); +#line 97 "MDTreeParser.g" + MinimizerParameters* minimizerPars = new MinimizerParameters(); blockStack.push(minimizerPars); +#line 409 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == ASSIGNEQUAL)) { + assignment(_t); + _t = _retTree; + } + else { + goto _loop32; + } + + } + _loop32:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t30; + _t = _t->getNextSibling(); +#line 99 "MDTreeParser.g" + blockStack.top()->validate();blockStack.pop(); currConf->addMinimizerParameters(minimizerPars); +#line 432 "MDTreeParser.cpp" + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)RefAST _t, ANTLR_USE_NAMESPACE(antlr)RefAST id ) { - ANTLR_USE_NAMESPACE(antlr)RefAST constant_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST constant_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; ANTLR_USE_NAMESPACE(antlr)RefAST str1 = ANTLR_USE_NAMESPACE(antlr)nullAST; ANTLR_USE_NAMESPACE(antlr)RefAST str2 = ANTLR_USE_NAMESPACE(antlr)nullAST; +#line 50 "MDTreeParser.g" + int ival; + RealType dval, x, y, z; + Vector3d dvec; + +#line 454 "MDTreeParser.cpp" + try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; switch ( _t->getType()) { - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - case MINUS: - case FLOATONE: - case FLOATTWO: + case NUM_INT: + case NUM_LONG: { - signedIntOrFloat(_t,id); + ival=intConst(_t); _t = _retTree; +#line 56 "MDTreeParser.g" + blockStack.top()->assign(id->getText(), ival); +#line 467 "MDTreeParser.cpp" break; } + case NUM_FLOAT: + case NUM_DOUBLE: + { + dval=floatConst(_t); + _t = _retTree; +#line 57 "MDTreeParser.g" + blockStack.top()->assign(id->getText(), dval); +#line 477 "MDTreeParser.cpp" + break; + } + case LPAREN: + { + ANTLR_USE_NAMESPACE(antlr)RefAST __t8 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; + match(_t,LPAREN); + _t = _t->getFirstChild(); + x=doubleNumber(_t); + _t = _retTree; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; + match(_t,COMMA); + _t = _t->getNextSibling(); + y=doubleNumber(_t); + _t = _retTree; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; + match(_t,COMMA); + _t = _t->getNextSibling(); + z=doubleNumber(_t); + _t = _retTree; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; + match(_t,RPAREN); + _t = _t->getNextSibling(); + _t = __t8; + _t = _t->getNextSibling(); +#line 59 "MDTreeParser.g" + dvec.x() = x; + dvec.y() = y; + dvec.z() = z; + blockStack.top()->assign(id->getText(), dvec); + +#line 509 "MDTreeParser.cpp" + break; + } case ID: { str1 = _t; match(_t,ID); _t = _t->getNextSibling(); -#line 49 "MDTreeParser.g" +#line 64 "MDTreeParser.g" blockStack.top()->assign(id->getText(), str1->getText()); -#line 275 "MDTreeParser.cpp" +#line 519 "MDTreeParser.cpp" break; } case StringLiteral: @@ -279,12 +523,12 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) str2 = _t; match(_t,StringLiteral); _t = _t->getNextSibling(); -#line 50 "MDTreeParser.g" +#line 65 "MDTreeParser.g" std::string s = str2->getText(); s = s.substr(1, s.length()-2); blockStack.top()->assign(id->getText(),s); -#line 288 "MDTreeParser.cpp" +#line 532 "MDTreeParser.cpp" break; } default: @@ -301,107 +545,36 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) _retTree = _t; } -void MDTreeParser::signedIntOrFloat(ANTLR_USE_NAMESPACE(antlr)RefAST _t, - ANTLR_USE_NAMESPACE(antlr)RefAST id -) { - ANTLR_USE_NAMESPACE(antlr)RefAST signedIntOrFloat_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - ANTLR_USE_NAMESPACE(antlr)RefAST icMinus = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST fcMinus = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST; -#line 56 "MDTreeParser.g" - +int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { +#line 294 "MDTreeParser.g" int ival; - double dval; +#line 552 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST i1 = ANTLR_USE_NAMESPACE(antlr)nullAST; + ANTLR_USE_NAMESPACE(antlr)RefAST i2 = ANTLR_USE_NAMESPACE(antlr)nullAST; -#line 318 "MDTreeParser.cpp" - try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; switch ( _t->getType()) { - case MINUS: + case NUM_INT: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t9 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; - match(_t,MINUS); - _t = _t->getFirstChild(); - { - if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) - _t = ASTNULL; - switch ( _t->getType()) { - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - { - icMinus = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - intConst(_t); - _t = _retTree; -#line 61 "MDTreeParser.g" - ival = lexi_cast(icMinus->getText()); ival = -ival; blockStack.top()->assign(id->getText(), ival); -#line 343 "MDTreeParser.cpp" - break; - } - case FLOATONE: - case FLOATTWO: - { - fcMinus = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - floatConst(_t); - _t = _retTree; - break; - } - default: - { - throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); - } - } - } -#line 62 "MDTreeParser.g" - dval = lexi_cast(fcMinus->getText());dval = -dval; blockStack.top()->assign(id->getText(), dval); -#line 362 "MDTreeParser.cpp" - _t = __t9; + i1 = _t; + match(_t,NUM_INT); _t = _t->getNextSibling(); +#line 295 "MDTreeParser.g" + ival = lexi_cast(i1->getText()); +#line 568 "MDTreeParser.cpp" break; } - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - case FLOATONE: - case FLOATTWO: + case NUM_LONG: { - { - if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) - _t = ASTNULL; - switch ( _t->getType()) { - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - { - ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - intConst(_t); - _t = _retTree; -#line 64 "MDTreeParser.g" - ival = lexi_cast(ic->getText()); blockStack.top()->assign(id->getText(), ival); -#line 386 "MDTreeParser.cpp" - break; - } - case FLOATONE: - case FLOATTWO: - { - fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - floatConst(_t); - _t = _retTree; -#line 65 "MDTreeParser.g" - dval = lexi_cast(fc->getText()); blockStack.top()->assign(id->getText(), dval); -#line 397 "MDTreeParser.cpp" - break; - } - default: - { - throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); - } - } - } + i2 = _t; + match(_t,NUM_LONG); + _t = _t->getNextSibling(); +#line 296 "MDTreeParser.g" + ival = lexi_cast(i2->getText()); +#line 578 "MDTreeParser.cpp" break; } default: @@ -416,49 +589,39 @@ void MDTreeParser::signedIntOrFloat(ANTLR_USE_NAMESPAC _t = _t->getNextSibling(); } _retTree = _t; + return ival; } -int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 249 "MDTreeParser.g" - int ival; -#line 425 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - ANTLR_USE_NAMESPACE(antlr)RefAST oival = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST dival = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST hival = ANTLR_USE_NAMESPACE(antlr)nullAST; +RealType MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { +#line 306 "MDTreeParser.g" + RealType dval; +#line 599 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST d1 = ANTLR_USE_NAMESPACE(antlr)nullAST; + ANTLR_USE_NAMESPACE(antlr)RefAST d2 = ANTLR_USE_NAMESPACE(antlr)nullAST; try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; switch ( _t->getType()) { - case OCTALINT: + case NUM_FLOAT: { - oival = _t; - match(_t,OCTALINT); + d1 = _t; + match(_t,NUM_FLOAT); _t = _t->getNextSibling(); -#line 250 "MDTreeParser.g" - ival = lexi_cast(oival->getText()); -#line 442 "MDTreeParser.cpp" +#line 307 "MDTreeParser.g" + dval = lexi_cast(d1->getText()); +#line 615 "MDTreeParser.cpp" break; } - case DECIMALINT: + case NUM_DOUBLE: { - dival = _t; - match(_t,DECIMALINT); + d2 = _t; + match(_t,NUM_DOUBLE); _t = _t->getNextSibling(); -#line 251 "MDTreeParser.g" - ival = lexi_cast(dival->getText()); -#line 452 "MDTreeParser.cpp" - break; - } - case HEXADECIMALINT: - { - hival = _t; - match(_t,HEXADECIMALINT); - _t = _t->getNextSibling(); -#line 252 "MDTreeParser.g" - ival = lexi_cast(hival->getText()); -#line 462 "MDTreeParser.cpp" +#line 308 "MDTreeParser.g" + dval = lexi_cast(d2->getText()); +#line 625 "MDTreeParser.cpp" break; } default: @@ -473,39 +636,41 @@ int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr) _t = _t->getNextSibling(); } _retTree = _t; - return ival; + return dval; } -double MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 266 "MDTreeParser.g" - double dval; -#line 483 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - ANTLR_USE_NAMESPACE(antlr)RefAST d1 = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST d2 = ANTLR_USE_NAMESPACE(antlr)nullAST; +RealType MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { +#line 300 "MDTreeParser.g" + RealType dval; +#line 646 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST; + ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST; try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; switch ( _t->getType()) { - case FLOATONE: + case NUM_INT: + case NUM_LONG: { - d1 = _t; - match(_t,FLOATONE); - _t = _t->getNextSibling(); -#line 267 "MDTreeParser.g" - dval = lexi_cast(d1->getText()); -#line 499 "MDTreeParser.cpp" + ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + intConst(_t); + _t = _retTree; +#line 301 "MDTreeParser.g" + dval = lexi_cast(ic->getText()); +#line 663 "MDTreeParser.cpp" break; } - case FLOATTWO: + case NUM_FLOAT: + case NUM_DOUBLE: { - d2 = _t; - match(_t,FLOATTWO); - _t = _t->getNextSibling(); -#line 268 "MDTreeParser.g" - dval = lexi_cast(d2->getText()); -#line 509 "MDTreeParser.cpp" + fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + floatConst(_t); + _t = _retTree; +#line 302 "MDTreeParser.g" + dval = lexi_cast(fc->getText()); +#line 674 "MDTreeParser.cpp" break; } default: @@ -524,7 +689,7 @@ void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPA } void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST moleculestatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST moleculestatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -560,6 +725,12 @@ void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPA _t = _retTree; break; } + case INVERSION: + { + inversionblock(_t); + _t = _retTree; + break; + } case RIGIDBODY: { rigidbodyblock(_t); @@ -593,23 +764,23 @@ void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr } void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 94 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 119 "MDTreeParser.g" int index; -#line 602 "MDTreeParser.cpp" +#line 773 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; match(_t,ATOM); _t = _t->getFirstChild(); index=intConst(_t); _t = _retTree; -#line 98 "MDTreeParser.g" +#line 123 "MDTreeParser.g" AtomStamp* currAtomStamp = new AtomStamp(index); blockStack.push(currAtomStamp); -#line 613 "MDTreeParser.cpp" +#line 784 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -619,25 +790,25 @@ void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop28; + goto _loop41; } } - _loop28:; + _loop41:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t26; + _t = __t39; _t = _t->getNextSibling(); -#line 100 "MDTreeParser.g" +#line 125 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addAtomStamp(currAtomStamp); -#line 641 "MDTreeParser.cpp" +#line 812 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -648,16 +819,16 @@ void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr } void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t33 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t46 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; match(_t,BOND); _t = _t->getFirstChild(); -#line 120 "MDTreeParser.g" +#line 145 "MDTreeParser.g" BondStamp* currBondStamp = new BondStamp(); blockStack.push(currBondStamp); -#line 661 "MDTreeParser.cpp" +#line 832 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -667,24 +838,24 @@ void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop35; + goto _loop48; } } - _loop35:; + _loop48:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t33; + _t = __t46; _t = _t->getNextSibling(); -#line 122 "MDTreeParser.g" +#line 147 "MDTreeParser.g" blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addBondStamp(currBondStamp); -#line 688 "MDTreeParser.cpp" +#line 859 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -695,16 +866,16 @@ void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr } void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t52 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; match(_t,BEND); _t = _t->getFirstChild(); -#line 138 "MDTreeParser.g" +#line 163 "MDTreeParser.g" BendStamp* currBendStamp = new BendStamp(); blockStack.push(currBendStamp); -#line 708 "MDTreeParser.cpp" +#line 879 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -714,25 +885,25 @@ void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop41; + goto _loop54; } } - _loop41:; + _loop54:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t39; + _t = __t52; _t = _t->getNextSibling(); -#line 140 "MDTreeParser.g" +#line 165 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addBendStamp(currBendStamp); -#line 736 "MDTreeParser.cpp" +#line 907 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -743,16 +914,16 @@ void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(an } void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t58 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; match(_t,TORSION); _t = _t->getFirstChild(); -#line 157 "MDTreeParser.g" +#line 182 "MDTreeParser.g" TorsionStamp* currTorsionStamp = new TorsionStamp(); blockStack.push(currTorsionStamp); -#line 756 "MDTreeParser.cpp" +#line 927 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -762,25 +933,25 @@ void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(an _t = _retTree; } else { - goto _loop47; + goto _loop60; } } - _loop47:; + _loop60:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t45; + _t = __t58; _t = _t->getNextSibling(); -#line 159 "MDTreeParser.g" +#line 184 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addTorsionStamp(currTorsionStamp); -#line 784 "MDTreeParser.cpp" +#line 955 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -790,24 +961,72 @@ void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(an _retTree = _t; } +void MDTreeParser::inversionblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST inversionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + ANTLR_USE_NAMESPACE(antlr)RefAST __t64 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; + match(_t,INVERSION); + _t = _t->getFirstChild(); +#line 201 "MDTreeParser.g" + InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp); +#line 975 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == CENTER || _t->getType() == ASSIGNEQUAL)) { + inversionstatement(_t); + _t = _retTree; + } + else { + goto _loop66; + } + + } + _loop66:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t64; + _t = _t->getNextSibling(); +#line 203 "MDTreeParser.g" + + blockStack.top()->validate(); + blockStack.pop(); + MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); + currMoleculeStamp->addInversionStamp(currInversionStamp); + +#line 1003 "MDTreeParser.cpp" + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 176 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 220 "MDTreeParser.g" int index; -#line 800 "MDTreeParser.cpp" +#line 1019 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t51 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t70 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t; match(_t,RIGIDBODY); _t = _t->getFirstChild(); index=intConst(_t); _t = _retTree; -#line 180 "MDTreeParser.g" +#line 224 "MDTreeParser.g" RigidBodyStamp* currRigidBodyStamp = new RigidBodyStamp(index); blockStack.push(currRigidBodyStamp); -#line 811 "MDTreeParser.cpp" +#line 1030 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -817,25 +1036,25 @@ void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE( _t = _retTree; } else { - goto _loop53; + goto _loop72; } } - _loop53:; + _loop72:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp31_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t51; + _t = __t70; _t = _t->getNextSibling(); -#line 182 "MDTreeParser.g" +#line 226 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addRigidBodyStamp(currRigidBodyStamp); -#line 839 "MDTreeParser.cpp" +#line 1058 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -846,16 +1065,16 @@ void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPAC } void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t76 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST_in = _t; match(_t,CUTOFFGROUP); _t = _t->getFirstChild(); -#line 199 "MDTreeParser.g" +#line 243 "MDTreeParser.g" CutoffGroupStamp* currCutoffGroupStamp = new CutoffGroupStamp(); blockStack.push(currCutoffGroupStamp); -#line 859 "MDTreeParser.cpp" +#line 1078 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -865,25 +1084,25 @@ void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPAC _t = _retTree; } else { - goto _loop59; + goto _loop78; } } - _loop59:; + _loop78:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t57; + _t = __t76; _t = _t->getNextSibling(); -#line 201 "MDTreeParser.g" +#line 245 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addCutoffGroupStamp(currCutoffGroupStamp); -#line 887 "MDTreeParser.cpp" +#line 1106 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -894,21 +1113,21 @@ void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a } void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 218 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 262 "MDTreeParser.g" int ival; -#line 901 "MDTreeParser.cpp" +#line 1120 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t63 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t82 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp34_AST_in = _t; match(_t,FRAGMENT); _t = _t->getFirstChild(); ival=intConst(_t); _t = _retTree; -#line 219 "MDTreeParser.g" +#line 263 "MDTreeParser.g" FragmentStamp* currFragmentStamp = new FragmentStamp(ival); blockStack.push(currFragmentStamp); -#line 912 "MDTreeParser.cpp" +#line 1131 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -918,25 +1137,25 @@ void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a _t = _retTree; } else { - goto _loop65; + goto _loop84; } } - _loop65:; + _loop84:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp35_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t63; + _t = __t82; _t = _t->getNextSibling(); -#line 221 "MDTreeParser.g" +#line 265 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addFragmentStamp(currFragmentStamp); -#line 940 "MDTreeParser.cpp" +#line 1159 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -947,14 +1166,14 @@ void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a } void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 108 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 133 "MDTreeParser.g" - vector dvec; + vector dvec; AtomStamp* currAtomStamp = static_cast(blockStack.top()); -#line 958 "MDTreeParser.cpp" +#line 1177 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -968,32 +1187,32 @@ void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a } case POSITION: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t30 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t43 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp36_AST_in = _t; match(_t,POSITION); _t = _t->getFirstChild(); - dvec=signedNumberTuple(_t); + dvec=doubleNumberTuple(_t); _t = _retTree; - _t = __t30; + _t = __t43; _t = _t->getNextSibling(); -#line 115 "MDTreeParser.g" +#line 140 "MDTreeParser.g" currAtomStamp->setPosition(dvec); -#line 982 "MDTreeParser.cpp" +#line 1201 "MDTreeParser.cpp" break; } case ORIENTATION: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t31 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t44 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp37_AST_in = _t; match(_t,ORIENTATION); _t = _t->getFirstChild(); - dvec=signedNumberTuple(_t); + dvec=doubleNumberTuple(_t); _t = _retTree; - _t = __t31; + _t = __t44; _t = _t->getNextSibling(); -#line 116 "MDTreeParser.g" +#line 141 "MDTreeParser.g" currAtomStamp->setOrientation(dvec); -#line 997 "MDTreeParser.cpp" +#line 1216 "MDTreeParser.cpp" break; } default: @@ -1010,37 +1229,37 @@ void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a _retTree = _t; } -vector MDTreeParser::signedNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 234 "MDTreeParser.g" - vector dvec; -#line 1017 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST signedNumberTuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 234 "MDTreeParser.g" +vector MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { +#line 278 "MDTreeParser.g" + vector dvec; +#line 1236 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 278 "MDTreeParser.g" - double dval; + RealType dval; -#line 1023 "MDTreeParser.cpp" +#line 1242 "MDTreeParser.cpp" try { // for error handling { // ( ... )+ - int _cnt69=0; + int _cnt88=0; for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; - if ((_tokenSet_2.member(_t->getType()))) { - dval=signedNumber(_t); + if (((_t->getType() >= NUM_INT && _t->getType() <= NUM_DOUBLE))) { + dval=doubleNumber(_t); _t = _retTree; -#line 238 "MDTreeParser.g" +#line 282 "MDTreeParser.g" dvec.push_back(dval); -#line 1036 "MDTreeParser.cpp" +#line 1255 "MDTreeParser.cpp" } else { - if ( _cnt69>=1 ) { goto _loop69; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} + if ( _cnt88>=1 ) { goto _loop88; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} } - _cnt69++; + _cnt88++; } - _loop69:; + _loop88:; } // ( ... )+ } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { @@ -1053,13 +1272,13 @@ void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(a } void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 129 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 154 "MDTreeParser.g" vector ivec; BondStamp* currBondStamp = static_cast(blockStack.top()); -#line 1063 "MDTreeParser.cpp" +#line 1282 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1073,17 +1292,17 @@ void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(a } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t37 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t50 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp38_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t37; + _t = __t50; _t = _t->getNextSibling(); -#line 135 "MDTreeParser.g" +#line 160 "MDTreeParser.g" currBondStamp->setMembers(ivec); -#line 1087 "MDTreeParser.cpp" +#line 1306 "MDTreeParser.cpp" break; } default: @@ -1101,36 +1320,36 @@ vector MDTreeParser::inttuple(ANTLR_USE_NAMESPAC } vector MDTreeParser::inttuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 241 "MDTreeParser.g" +#line 286 "MDTreeParser.g" vector ivec; -#line 1107 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 241 "MDTreeParser.g" +#line 1326 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 286 "MDTreeParser.g" int ival; -#line 1113 "MDTreeParser.cpp" +#line 1332 "MDTreeParser.cpp" try { // for error handling { // ( ... )+ - int _cnt72=0; + int _cnt91=0; for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; - if (((_t->getType() >= OCTALINT && _t->getType() <= HEXADECIMALINT))) { + if ((_t->getType() == NUM_INT || _t->getType() == NUM_LONG)) { ival=intConst(_t); _t = _retTree; -#line 245 "MDTreeParser.g" +#line 290 "MDTreeParser.g" ivec.push_back(ival); -#line 1126 "MDTreeParser.cpp" +#line 1345 "MDTreeParser.cpp" } else { - if ( _cnt72>=1 ) { goto _loop72; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} + if ( _cnt91>=1 ) { goto _loop91; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} } - _cnt72++; + _cnt91++; } - _loop72:; + _loop91:; } // ( ... )+ } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { @@ -1143,13 +1362,13 @@ void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(a } void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 148 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 173 "MDTreeParser.g" vector ivec; BendStamp* currBendStamp = static_cast(blockStack.top()); -#line 1153 "MDTreeParser.cpp" +#line 1372 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1163,17 +1382,17 @@ void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(a } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t43 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t56 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp39_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t43; + _t = __t56; _t = _t->getNextSibling(); -#line 154 "MDTreeParser.g" +#line 179 "MDTreeParser.g" currBendStamp->setMembers(ivec); -#line 1177 "MDTreeParser.cpp" +#line 1396 "MDTreeParser.cpp" break; } default: @@ -1191,13 +1410,13 @@ void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC } void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 167 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 192 "MDTreeParser.g" vector ivec; TorsionStamp* currTorsionStamp = static_cast(blockStack.top()); -#line 1201 "MDTreeParser.cpp" +#line 1420 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1211,17 +1430,17 @@ void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t49 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t62 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp40_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t49; + _t = __t62; _t = _t->getNextSibling(); -#line 173 "MDTreeParser.g" +#line 198 "MDTreeParser.g" currTorsionStamp->setMembers(ivec); -#line 1225 "MDTreeParser.cpp" +#line 1444 "MDTreeParser.cpp" break; } default: @@ -1238,14 +1457,14 @@ void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC _retTree = _t; } -void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 190 "MDTreeParser.g" +void MDTreeParser::inversionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST inversionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 211 "MDTreeParser.g" - vector ivec; - RigidBodyStamp* currRigidBodyStamp = static_cast(blockStack.top()); + int icent; + InversionStamp* currInversionStamp = static_cast(blockStack.top()); -#line 1249 "MDTreeParser.cpp" +#line 1468 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1257,19 +1476,19 @@ void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESP _t = _retTree; break; } - case MEMBERS: + case CENTER: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t55 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; - match(_t,MEMBERS); + ANTLR_USE_NAMESPACE(antlr)RefAST __t68 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp41_AST_in = _t; + match(_t,CENTER); _t = _t->getFirstChild(); - ivec=inttuple(_t); + icent=intConst(_t); _t = _retTree; - _t = __t55; + _t = __t68; _t = _t->getNextSibling(); -#line 196 "MDTreeParser.g" - currRigidBodyStamp->setMembers(ivec); -#line 1273 "MDTreeParser.cpp" +#line 217 "MDTreeParser.g" + currInversionStamp->setCenter(icent); +#line 1492 "MDTreeParser.cpp" break; } default: @@ -1286,14 +1505,14 @@ void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESP _retTree = _t; } -void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 209 "MDTreeParser.g" +void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 234 "MDTreeParser.g" vector ivec; - CutoffGroupStamp* currCutoffGroupStamp = static_cast(blockStack.top()); + RigidBodyStamp* currRigidBodyStamp = static_cast(blockStack.top()); -#line 1297 "MDTreeParser.cpp" +#line 1516 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1307,17 +1526,17 @@ void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t61 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t74 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp42_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t61; + _t = __t74; _t = _t->getNextSibling(); -#line 215 "MDTreeParser.g" - currCutoffGroupStamp->setMembers(ivec); -#line 1321 "MDTreeParser.cpp" +#line 240 "MDTreeParser.g" + currRigidBodyStamp->setMembers(ivec); +#line 1540 "MDTreeParser.cpp" break; } default: @@ -1334,119 +1553,40 @@ void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME _retTree = _t; } -void MDTreeParser::fragmentstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { - ANTLR_USE_NAMESPACE(antlr)RefAST fragmentstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 253 "MDTreeParser.g" - try { // for error handling - assignment(_t); - _t = _retTree; - } - catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { - reportError(ex); - if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) - _t = _t->getNextSibling(); - } - _retTree = _t; -} - -double MDTreeParser::signedNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 256 "MDTreeParser.g" - double dval; -#line 1356 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST signedNumber_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - ANTLR_USE_NAMESPACE(antlr)RefAST icMinus = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST fcMinus = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST; - ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST; + vector ivec; + CutoffGroupStamp* currCutoffGroupStamp = static_cast(blockStack.top()); +#line 1564 "MDTreeParser.cpp" + try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; switch ( _t->getType()) { - case MINUS: + case ASSIGNEQUAL: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t75 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t; - match(_t,MINUS); + assignment(_t); + _t = _retTree; + break; + } + case MEMBERS: + { + ANTLR_USE_NAMESPACE(antlr)RefAST __t80 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp43_AST_in = _t; + match(_t,MEMBERS); _t = _t->getFirstChild(); - { - if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) - _t = ASTNULL; - switch ( _t->getType()) { - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - { - icMinus = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - intConst(_t); - _t = _retTree; -#line 257 "MDTreeParser.g" - dval = lexi_cast(icMinus->getText()); dval = -dval; -#line 1386 "MDTreeParser.cpp" - break; - } - case FLOATONE: - case FLOATTWO: - { - fcMinus = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - floatConst(_t); - _t = _retTree; - break; - } - default: - { - throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); - } - } - } -#line 258 "MDTreeParser.g" - dval = lexi_cast(fcMinus->getText());dval = -dval; -#line 1405 "MDTreeParser.cpp" - _t = __t75; + ivec=inttuple(_t); + _t = _retTree; + _t = __t80; _t = _t->getNextSibling(); +#line 259 "MDTreeParser.g" + currCutoffGroupStamp->setMembers(ivec); +#line 1588 "MDTreeParser.cpp" break; } - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - case FLOATONE: - case FLOATTWO: - { - { - if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) - _t = ASTNULL; - switch ( _t->getType()) { - case OCTALINT: - case DECIMALINT: - case HEXADECIMALINT: - { - ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - intConst(_t); - _t = _retTree; -#line 260 "MDTreeParser.g" - dval = lexi_cast(ic->getText()); -#line 1429 "MDTreeParser.cpp" - break; - } - case FLOATONE: - case FLOATTWO: - { - fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; - floatConst(_t); - _t = _retTree; -#line 261 "MDTreeParser.g" - dval = lexi_cast(fc->getText()); -#line 1440 "MDTreeParser.cpp" - break; - } - default: - { - throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); - } - } - } - break; - } default: { throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); @@ -1459,9 +1599,23 @@ double MDTreeParser::signedNumber(ANTLR_USE_NAMESPACE _t = _t->getNextSibling(); } _retTree = _t; - return dval; } +void MDTreeParser::fragmentstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { + ANTLR_USE_NAMESPACE(antlr)RefAST fragmentstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; + + try { // for error handling + assignment(_t); + _t = _retTree; + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _retTree = _t; +} + void MDTreeParser::initializeASTFactory( ANTLR_USE_NAMESPACE(antlr)ASTFactory& ) { } @@ -1473,16 +1627,22 @@ const char* MDTreeParser::tokenNames[] = { "\"component\"", "\"molecule\"", "\"zconstraint\"", + "\"restraint\"", "\"atom\"", "\"bond\"", "\"bend\"", "\"torsion\"", + "\"inversion\"", "\"rigidBody\"", "\"cutoffGroup\"", "\"fragment\"", "\"members\"", + "\"center\"", "\"position\"", "\"orientation\"", + "\"flucQ\"", + "\"RNEMD\"", + "\"minimizer\"", "ENDBLOCK", "ID", "ASSIGNEQUAL", @@ -1495,13 +1655,10 @@ const char* MDTreeParser::tokenNames[] = { "LPAREN", "RPAREN", "COMMA", - "OCTALINT", - "DECIMALINT", - "HEXADECIMALINT", - "PLUS", - "MINUS", - "FLOATONE", - "FLOATTWO", + "NUM_INT", + "NUM_LONG", + "NUM_FLOAT", + "NUM_DOUBLE", "DOT", "COLON", "QUESTIONMARK", @@ -1514,26 +1671,22 @@ const char* MDTreeParser::tokenNames[] = { "CharLiteral", "EndOfLine", "Escape", + "Vocabulary", "Digit", "Decimal", - "LongSuffix", - "UnsignedSuffix", - "FloatSuffix", - "Exponent", - "Vocabulary", - "Number", + "HEX_DIGIT", + "EXPONENT", + "FLOAT_SUFFIX", 0 }; -const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 524400UL, 0UL, 0UL, 0UL }; -// "component" "molecule" "zconstraint" ASSIGNEQUAL -const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_0(_tokenSet_0_data_,4); -const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 540544UL, 0UL, 0UL, 0UL }; -// "atom" "bond" "bend" "torsion" "rigidBody" "cutoffGroup" "fragment" +const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 40894704UL, 0UL, 0UL, 0UL }; +// "component" "molecule" "zconstraint" "restraint" "flucQ" "RNEMD" "minimizer" // ASSIGNEQUAL +const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_0(_tokenSet_0_data_,4); +const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 33619712UL, 0UL, 0UL, 0UL }; +// "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" +// "fragment" ASSIGNEQUAL const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_1(_tokenSet_1_data_,4); -const unsigned long MDTreeParser::_tokenSet_2_data_[] = { 3758096384UL, 14UL, 0UL, 0UL }; -// OCTALINT DECIMALINT HEXADECIMALINT MINUS FLOATONE FLOATTWO -const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_2(_tokenSet_2_data_,4);