--- trunk/src/mdParser/MDTreeParser.cpp 2006/05/17 21:51:42 963 +++ branches/development/src/mdParser/MDTreeParser.cpp 2010/07/09 23:08:25 1465 @@ -1,4 +1,4 @@ -/* $ANTLR 2.7.5 (20050406): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ +/* $ANTLR 2.7.7 (20090623): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ #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 +74,12 @@ void MDTreeParser::statement(ANTLR_USE_NAMESPACE(antlr _t = _retTree; break; } + case RESTRAINT: + { + restraintblock(_t); + _t = _retTree; + break; + } default: { throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); @@ -89,7 +95,7 @@ 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 +120,16 @@ 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 __t9 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp2_AST_in = _t; match(_t,COMPONENT); _t = _t->getFirstChild(); -#line 62 "MDTreeParser.g" +#line 63 "MDTreeParser.g" Component* currComponet = new Component(); blockStack.push(currComponet); -#line 127 "MDTreeParser.cpp" +#line 133 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -144,9 +150,9 @@ void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE( _t = _t->getNextSibling(); _t = __t9; _t = _t->getNextSibling(); -#line 64 "MDTreeParser.g" +#line 65 "MDTreeParser.g" blockStack.top()->validate();blockStack.pop(); currConf->addComponent(currComponet); -#line 150 "MDTreeParser.cpp" +#line 156 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -157,16 +163,16 @@ 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 __t17 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t21 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp4_AST_in = _t; match(_t,MOLECULE); _t = _t->getFirstChild(); -#line 72 "MDTreeParser.g" +#line 78 "MDTreeParser.g" MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp); -#line 170 "MDTreeParser.cpp" +#line 176 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -176,20 +182,20 @@ void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(a _t = _retTree; } else { - goto _loop19; + goto _loop23; } } - _loop19:; + _loop23:; } // ( ... )* ANTLR_USE_NAMESPACE(antlr)RefAST tmp5_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t17; + _t = __t21; _t = _t->getNextSibling(); -#line 74 "MDTreeParser.g" +#line 80 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp); -#line 193 "MDTreeParser.cpp" +#line 199 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -200,16 +206,16 @@ 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 __t13 = _t; ANTLR_USE_NAMESPACE(antlr)RefAST tmp6_AST_in = _t; match(_t,ZCONSTRAINT); _t = _t->getFirstChild(); -#line 67 "MDTreeParser.g" +#line 68 "MDTreeParser.g" ZConsStamp* currZConsStamp = new ZConsStamp(); blockStack.push(currZConsStamp); -#line 213 "MDTreeParser.cpp" +#line 219 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -230,9 +236,9 @@ void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC _t = _t->getNextSibling(); _t = __t13; _t = _t->getNextSibling(); -#line 69 "MDTreeParser.g" +#line 70 "MDTreeParser.g" blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp); -#line 236 "MDTreeParser.cpp" +#line 242 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -242,18 +248,61 @@ void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPAC _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 __t17 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; + match(_t,RESTRAINT); + _t = _t->getFirstChild(); +#line 73 "MDTreeParser.g" + RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp); +#line 262 "MDTreeParser.cpp" + { // ( ... )* + for (;;) { + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + if ((_t->getType() == ASSIGNEQUAL)) { + assignment(_t); + _t = _retTree; + } + else { + goto _loop19; + } + + } + _loop19:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t17; + _t = _t->getNextSibling(); +#line 75 "MDTreeParser.g" + blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp); +#line 285 "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 47 "MDTreeParser.g" +#line 48 "MDTreeParser.g" int ival; RealType dval; -#line 257 "MDTreeParser.cpp" +#line 306 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -264,9 +313,9 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) { ival=intConst(_t); _t = _retTree; -#line 52 "MDTreeParser.g" +#line 53 "MDTreeParser.g" blockStack.top()->assign(id->getText(), ival); -#line 270 "MDTreeParser.cpp" +#line 319 "MDTreeParser.cpp" break; } case NUM_FLOAT: @@ -274,9 +323,9 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) { dval=floatConst(_t); _t = _retTree; -#line 53 "MDTreeParser.g" +#line 54 "MDTreeParser.g" blockStack.top()->assign(id->getText(), dval); -#line 280 "MDTreeParser.cpp" +#line 329 "MDTreeParser.cpp" break; } case ID: @@ -284,9 +333,9 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) str1 = _t; match(_t,ID); _t = _t->getNextSibling(); -#line 54 "MDTreeParser.g" +#line 55 "MDTreeParser.g" blockStack.top()->assign(id->getText(), str1->getText()); -#line 290 "MDTreeParser.cpp" +#line 339 "MDTreeParser.cpp" break; } case StringLiteral: @@ -294,12 +343,12 @@ void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr) str2 = _t; match(_t,StringLiteral); _t = _t->getNextSibling(); -#line 55 "MDTreeParser.g" +#line 56 "MDTreeParser.g" std::string s = str2->getText(); s = s.substr(1, s.length()-2); blockStack.top()->assign(id->getText(),s); -#line 303 "MDTreeParser.cpp" +#line 352 "MDTreeParser.cpp" break; } default: @@ -317,10 +366,10 @@ int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr) } int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 242 "MDTreeParser.g" +#line 268 "MDTreeParser.g" int ival; -#line 323 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 372 "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; @@ -333,9 +382,9 @@ int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr) i1 = _t; match(_t,NUM_INT); _t = _t->getNextSibling(); -#line 243 "MDTreeParser.g" +#line 269 "MDTreeParser.g" ival = lexi_cast(i1->getText()); -#line 339 "MDTreeParser.cpp" +#line 388 "MDTreeParser.cpp" break; } case NUM_LONG: @@ -343,9 +392,9 @@ int MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr) i2 = _t; match(_t,NUM_LONG); _t = _t->getNextSibling(); -#line 244 "MDTreeParser.g" +#line 270 "MDTreeParser.g" ival = lexi_cast(i2->getText()); -#line 349 "MDTreeParser.cpp" +#line 398 "MDTreeParser.cpp" break; } default: @@ -364,10 +413,10 @@ RealType MDTreeParser::floatConst(ANTLR_USE_NAMESPACE } RealType MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 256 "MDTreeParser.g" +#line 282 "MDTreeParser.g" RealType dval; -#line 370 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 419 "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; @@ -380,9 +429,9 @@ RealType MDTreeParser::floatConst(ANTLR_USE_NAMESPACE d1 = _t; match(_t,NUM_FLOAT); _t = _t->getNextSibling(); -#line 257 "MDTreeParser.g" +#line 283 "MDTreeParser.g" dval = lexi_cast(d1->getText()); -#line 386 "MDTreeParser.cpp" +#line 435 "MDTreeParser.cpp" break; } case NUM_DOUBLE: @@ -390,9 +439,9 @@ RealType MDTreeParser::floatConst(ANTLR_USE_NAMESPACE d2 = _t; match(_t,NUM_DOUBLE); _t = _t->getNextSibling(); -#line 258 "MDTreeParser.g" +#line 284 "MDTreeParser.g" dval = lexi_cast(d2->getText()); -#line 396 "MDTreeParser.cpp" +#line 445 "MDTreeParser.cpp" break; } default: @@ -411,7 +460,7 @@ 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 ) @@ -447,6 +496,12 @@ void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPA _t = _retTree; break; } + case INVERSION: + { + inversionblock(_t); + _t = _retTree; + break; + } case RIGIDBODY: { rigidbodyblock(_t); @@ -480,23 +535,23 @@ 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 87 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 94 "MDTreeParser.g" int index; -#line 489 "MDTreeParser.cpp" +#line 544 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t22 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; match(_t,ATOM); _t = _t->getFirstChild(); index=intConst(_t); _t = _retTree; -#line 91 "MDTreeParser.g" +#line 98 "MDTreeParser.g" AtomStamp* currAtomStamp = new AtomStamp(index); blockStack.push(currAtomStamp); -#line 500 "MDTreeParser.cpp" +#line 555 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -506,25 +561,25 @@ void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop24; + goto _loop28; } } - _loop24:; + _loop28:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t22; + _t = __t26; _t = _t->getNextSibling(); -#line 93 "MDTreeParser.g" +#line 100 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addAtomStamp(currAtomStamp); -#line 528 "MDTreeParser.cpp" +#line 583 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -535,16 +590,16 @@ 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 __t29 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t33 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; match(_t,BOND); _t = _t->getFirstChild(); -#line 113 "MDTreeParser.g" +#line 120 "MDTreeParser.g" BondStamp* currBondStamp = new BondStamp(); blockStack.push(currBondStamp); -#line 548 "MDTreeParser.cpp" +#line 603 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -554,24 +609,24 @@ void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop31; + goto _loop35; } } - _loop31:; + _loop35:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t29; + _t = __t33; _t = _t->getNextSibling(); -#line 115 "MDTreeParser.g" +#line 122 "MDTreeParser.g" blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addBondStamp(currBondStamp); -#line 575 "MDTreeParser.cpp" +#line 630 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -582,16 +637,16 @@ 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 __t35 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; match(_t,BEND); _t = _t->getFirstChild(); -#line 131 "MDTreeParser.g" +#line 138 "MDTreeParser.g" BendStamp* currBendStamp = new BendStamp(); blockStack.push(currBendStamp); -#line 595 "MDTreeParser.cpp" +#line 650 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -601,25 +656,25 @@ void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr _t = _retTree; } else { - goto _loop37; + goto _loop41; } } - _loop37:; + _loop41:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t35; + _t = __t39; _t = _t->getNextSibling(); -#line 133 "MDTreeParser.g" +#line 140 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addBendStamp(currBendStamp); -#line 623 "MDTreeParser.cpp" +#line 678 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -630,16 +685,16 @@ 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 __t41 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; match(_t,TORSION); _t = _t->getFirstChild(); -#line 150 "MDTreeParser.g" +#line 157 "MDTreeParser.g" TorsionStamp* currTorsionStamp = new TorsionStamp(); blockStack.push(currTorsionStamp); -#line 643 "MDTreeParser.cpp" +#line 698 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -649,25 +704,25 @@ void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(an _t = _retTree; } else { - goto _loop43; + goto _loop47; } } - _loop43:; + _loop47:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t41; + _t = __t45; _t = _t->getNextSibling(); -#line 152 "MDTreeParser.g" +#line 159 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addTorsionStamp(currTorsionStamp); -#line 671 "MDTreeParser.cpp" +#line 726 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -677,24 +732,72 @@ 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 __t51 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; + match(_t,INVERSION); + _t = _t->getFirstChild(); +#line 176 "MDTreeParser.g" + InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp); +#line 746 "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 _loop53; + } + + } + _loop53:; + } // ( ... )* + ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; + match(_t,ENDBLOCK); + _t = _t->getNextSibling(); + _t = __t51; + _t = _t->getNextSibling(); +#line 178 "MDTreeParser.g" + + blockStack.top()->validate(); + blockStack.pop(); + MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); + currMoleculeStamp->addInversionStamp(currInversionStamp); + +#line 774 "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 169 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 195 "MDTreeParser.g" int index; -#line 687 "MDTreeParser.cpp" +#line 790 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t47 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; match(_t,RIGIDBODY); _t = _t->getFirstChild(); index=intConst(_t); _t = _retTree; -#line 173 "MDTreeParser.g" +#line 199 "MDTreeParser.g" RigidBodyStamp* currRigidBodyStamp = new RigidBodyStamp(index); blockStack.push(currRigidBodyStamp); -#line 698 "MDTreeParser.cpp" +#line 801 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -704,25 +807,25 @@ void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE( _t = _retTree; } else { - goto _loop49; + goto _loop59; } } - _loop49:; + _loop59:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t47; + _t = __t57; _t = _t->getNextSibling(); -#line 175 "MDTreeParser.g" +#line 201 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addRigidBodyStamp(currRigidBodyStamp); -#line 726 "MDTreeParser.cpp" +#line 829 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -733,16 +836,16 @@ 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 __t53 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t63 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; match(_t,CUTOFFGROUP); _t = _t->getFirstChild(); -#line 192 "MDTreeParser.g" +#line 218 "MDTreeParser.g" CutoffGroupStamp* currCutoffGroupStamp = new CutoffGroupStamp(); blockStack.push(currCutoffGroupStamp); -#line 746 "MDTreeParser.cpp" +#line 849 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -752,25 +855,25 @@ void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPAC _t = _retTree; } else { - goto _loop55; + goto _loop65; } } - _loop55:; + _loop65:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t53; + _t = __t63; _t = _t->getNextSibling(); -#line 194 "MDTreeParser.g" +#line 220 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addCutoffGroupStamp(currCutoffGroupStamp); -#line 774 "MDTreeParser.cpp" +#line 877 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -781,21 +884,21 @@ 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 211 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 237 "MDTreeParser.g" int ival; -#line 788 "MDTreeParser.cpp" +#line 891 "MDTreeParser.cpp" try { // for error handling - ANTLR_USE_NAMESPACE(antlr)RefAST __t59 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t69 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; match(_t,FRAGMENT); _t = _t->getFirstChild(); ival=intConst(_t); _t = _retTree; -#line 212 "MDTreeParser.g" +#line 238 "MDTreeParser.g" FragmentStamp* currFragmentStamp = new FragmentStamp(ival); blockStack.push(currFragmentStamp); -#line 799 "MDTreeParser.cpp" +#line 902 "MDTreeParser.cpp" { // ( ... )* for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -805,25 +908,25 @@ void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(a _t = _retTree; } else { - goto _loop61; + goto _loop71; } } - _loop61:; + _loop71:; } // ( ... )* - ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; match(_t,ENDBLOCK); _t = _t->getNextSibling(); - _t = __t59; + _t = __t69; _t = _t->getNextSibling(); -#line 214 "MDTreeParser.g" +#line 240 "MDTreeParser.g" blockStack.top()->validate(); blockStack.pop(); MoleculeStamp* currMoleculeStamp = static_cast(blockStack.top()); currMoleculeStamp->addFragmentStamp(currFragmentStamp); -#line 827 "MDTreeParser.cpp" +#line 930 "MDTreeParser.cpp" } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { reportError(ex); @@ -834,14 +937,14 @@ 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 101 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 108 "MDTreeParser.g" vector dvec; AtomStamp* currAtomStamp = static_cast(blockStack.top()); -#line 845 "MDTreeParser.cpp" +#line 948 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -855,32 +958,32 @@ void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(a } case POSITION: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t30 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; match(_t,POSITION); _t = _t->getFirstChild(); dvec=doubleNumberTuple(_t); _t = _retTree; - _t = __t26; + _t = __t30; _t = _t->getNextSibling(); -#line 108 "MDTreeParser.g" +#line 115 "MDTreeParser.g" currAtomStamp->setPosition(dvec); -#line 869 "MDTreeParser.cpp" +#line 972 "MDTreeParser.cpp" break; } case ORIENTATION: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t27 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t31 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; match(_t,ORIENTATION); _t = _t->getFirstChild(); dvec=doubleNumberTuple(_t); _t = _retTree; - _t = __t27; + _t = __t31; _t = _t->getNextSibling(); -#line 109 "MDTreeParser.g" +#line 116 "MDTreeParser.g" currAtomStamp->setOrientation(dvec); -#line 884 "MDTreeParser.cpp" +#line 987 "MDTreeParser.cpp" break; } default: @@ -898,36 +1001,36 @@ vector MDTreeParser::doubleNumberTuple(ANTL } vector MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 227 "MDTreeParser.g" +#line 253 "MDTreeParser.g" vector dvec; -#line 904 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 227 "MDTreeParser.g" +#line 1007 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 253 "MDTreeParser.g" RealType dval; -#line 910 "MDTreeParser.cpp" +#line 1013 "MDTreeParser.cpp" try { // for error handling { // ( ... )+ - int _cnt65=0; + int _cnt75=0; for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; if (((_t->getType() >= NUM_INT && _t->getType() <= NUM_DOUBLE))) { dval=doubleNumber(_t); _t = _retTree; -#line 231 "MDTreeParser.g" +#line 257 "MDTreeParser.g" dvec.push_back(dval); -#line 923 "MDTreeParser.cpp" +#line 1026 "MDTreeParser.cpp" } else { - if ( _cnt65>=1 ) { goto _loop65; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} + if ( _cnt75>=1 ) { goto _loop75; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} } - _cnt65++; + _cnt75++; } - _loop65:; + _loop75:; } // ( ... )+ } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { @@ -940,13 +1043,13 @@ 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 122 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 129 "MDTreeParser.g" vector ivec; BondStamp* currBondStamp = static_cast(blockStack.top()); -#line 950 "MDTreeParser.cpp" +#line 1053 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -960,17 +1063,17 @@ void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(a } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t33 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t37 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t33; + _t = __t37; _t = _t->getNextSibling(); -#line 128 "MDTreeParser.g" +#line 135 "MDTreeParser.g" currBondStamp->setMembers(ivec); -#line 974 "MDTreeParser.cpp" +#line 1077 "MDTreeParser.cpp" break; } default: @@ -988,36 +1091,36 @@ vector MDTreeParser::inttuple(ANTLR_USE_NAMESPAC } vector MDTreeParser::inttuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 234 "MDTreeParser.g" +#line 260 "MDTreeParser.g" vector ivec; -#line 994 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; -#line 234 "MDTreeParser.g" +#line 1097 "MDTreeParser.cpp" + ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 260 "MDTreeParser.g" int ival; -#line 1000 "MDTreeParser.cpp" +#line 1103 "MDTreeParser.cpp" try { // for error handling { // ( ... )+ - int _cnt68=0; + int _cnt78=0; for (;;) { if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) _t = ASTNULL; if ((_t->getType() == NUM_INT || _t->getType() == NUM_LONG)) { ival=intConst(_t); _t = _retTree; -#line 238 "MDTreeParser.g" +#line 264 "MDTreeParser.g" ivec.push_back(ival); -#line 1013 "MDTreeParser.cpp" +#line 1116 "MDTreeParser.cpp" } else { - if ( _cnt68>=1 ) { goto _loop68; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} + if ( _cnt78>=1 ) { goto _loop78; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} } - _cnt68++; + _cnt78++; } - _loop68:; + _loop78:; } // ( ... )+ } catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { @@ -1030,13 +1133,13 @@ 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 141 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 148 "MDTreeParser.g" vector ivec; BendStamp* currBendStamp = static_cast(blockStack.top()); -#line 1040 "MDTreeParser.cpp" +#line 1143 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1050,17 +1153,17 @@ void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(a } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t43 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t39; + _t = __t43; _t = _t->getNextSibling(); -#line 147 "MDTreeParser.g" +#line 154 "MDTreeParser.g" currBendStamp->setMembers(ivec); -#line 1064 "MDTreeParser.cpp" +#line 1167 "MDTreeParser.cpp" break; } default: @@ -1078,13 +1181,13 @@ 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 160 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 167 "MDTreeParser.g" vector ivec; TorsionStamp* currTorsionStamp = static_cast(blockStack.top()); -#line 1088 "MDTreeParser.cpp" +#line 1191 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1098,17 +1201,17 @@ void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t49 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t45; + _t = __t49; _t = _t->getNextSibling(); -#line 166 "MDTreeParser.g" +#line 173 "MDTreeParser.g" currTorsionStamp->setMembers(ivec); -#line 1112 "MDTreeParser.cpp" +#line 1215 "MDTreeParser.cpp" break; } default: @@ -1125,14 +1228,62 @@ void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPAC _retTree = _t; } +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 186 "MDTreeParser.g" + + int icent; + InversionStamp* currInversionStamp = static_cast(blockStack.top()); + +#line 1239 "MDTreeParser.cpp" + + try { // for error handling + if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = ASTNULL; + switch ( _t->getType()) { + case ASSIGNEQUAL: + { + assignment(_t); + _t = _retTree; + break; + } + case CENTER: + { + ANTLR_USE_NAMESPACE(antlr)RefAST __t55 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp31_AST_in = _t; + match(_t,CENTER); + _t = _t->getFirstChild(); + icent=intConst(_t); + _t = _retTree; + _t = __t55; + _t = _t->getNextSibling(); +#line 192 "MDTreeParser.g" + currInversionStamp->setCenter(icent); +#line 1263 "MDTreeParser.cpp" + break; + } + default: + { + throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); + } + } + } + catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { + reportError(ex); + if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) + _t = _t->getNextSibling(); + } + _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 183 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 209 "MDTreeParser.g" vector ivec; RigidBodyStamp* currRigidBodyStamp = static_cast(blockStack.top()); -#line 1136 "MDTreeParser.cpp" +#line 1287 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1146,17 +1297,17 @@ void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESP } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t51 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t61 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t51; + _t = __t61; _t = _t->getNextSibling(); -#line 189 "MDTreeParser.g" +#line 215 "MDTreeParser.g" currRigidBodyStamp->setMembers(ivec); -#line 1160 "MDTreeParser.cpp" +#line 1311 "MDTreeParser.cpp" break; } default: @@ -1174,13 +1325,13 @@ void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME } 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 202 "MDTreeParser.g" + ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 228 "MDTreeParser.g" vector ivec; CutoffGroupStamp* currCutoffGroupStamp = static_cast(blockStack.top()); -#line 1184 "MDTreeParser.cpp" +#line 1335 "MDTreeParser.cpp" try { // for error handling if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) @@ -1194,17 +1345,17 @@ void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAME } case MEMBERS: { - ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t; - ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST __t67 = _t; + ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST_in = _t; match(_t,MEMBERS); _t = _t->getFirstChild(); ivec=inttuple(_t); _t = _retTree; - _t = __t57; + _t = __t67; _t = _t->getNextSibling(); -#line 208 "MDTreeParser.g" +#line 234 "MDTreeParser.g" currCutoffGroupStamp->setMembers(ivec); -#line 1208 "MDTreeParser.cpp" +#line 1359 "MDTreeParser.cpp" break; } default: @@ -1222,7 +1373,7 @@ void MDTreeParser::fragmentstatement(ANTLR_USE_NAMESPA } 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; + 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); @@ -1237,10 +1388,10 @@ RealType MDTreeParser::doubleNumber(ANTLR_USE_NAMESPA } RealType MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { -#line 248 "MDTreeParser.g" +#line 274 "MDTreeParser.g" RealType dval; -#line 1243 "MDTreeParser.cpp" - ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; +#line 1394 "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; @@ -1254,9 +1405,9 @@ RealType MDTreeParser::doubleNumber(ANTLR_USE_NAMESPA ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; intConst(_t); _t = _retTree; -#line 250 "MDTreeParser.g" +#line 276 "MDTreeParser.g" dval = lexi_cast(ic->getText()); -#line 1260 "MDTreeParser.cpp" +#line 1411 "MDTreeParser.cpp" break; } case NUM_FLOAT: @@ -1265,9 +1416,9 @@ RealType MDTreeParser::doubleNumber(ANTLR_USE_NAMESPA fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; floatConst(_t); _t = _retTree; -#line 251 "MDTreeParser.g" +#line 277 "MDTreeParser.g" dval = lexi_cast(fc->getText()); -#line 1271 "MDTreeParser.cpp" +#line 1422 "MDTreeParser.cpp" break; } default: @@ -1296,14 +1447,17 @@ const char* MDTreeParser::tokenNames[] = { "\"component\"", "\"molecule\"", "\"zconstraint\"", + "\"restraint\"", "\"atom\"", "\"bond\"", "\"bend\"", "\"torsion\"", + "\"inversion\"", "\"rigidBody\"", "\"cutoffGroup\"", "\"fragment\"", "\"members\"", + "\"center\"", "\"position\"", "\"orientation\"", "ENDBLOCK", @@ -1343,12 +1497,12 @@ const char* MDTreeParser::tokenNames[] = { 0 }; -const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 524400UL, 0UL, 0UL, 0UL }; -// "component" "molecule" "zconstraint" ASSIGNEQUAL +const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 4194544UL, 0UL, 0UL, 0UL }; +// "component" "molecule" "zconstraint" "restraint" 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" -// ASSIGNEQUAL +const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 4259584UL, 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);