| 1 | < | /* $ANTLR 2.7.5 (20050406): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ | 
| 1 | > | /* $ANTLR 2.7.7 (20090623): "MDTreeParser.g" -> "MDTreeParser.cpp"$ */ | 
| 2 |  | #include "MDTreeParser.hpp" | 
| 3 |  | #include <antlr/Token.hpp> | 
| 4 |  | #include <antlr/AST.hpp> | 
| 13 |  | } | 
| 14 |  |  | 
| 15 |  | void MDTreeParser::mdfile(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 16 | < | ANTLR_USE_NAMESPACE(antlr)RefAST mdfile_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 16 | > | ANTLR_USE_NAMESPACE(antlr)RefAST mdfile_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 17 |  |  | 
| 18 |  | try {      // for error handling | 
| 19 |  | { // ( ... )* | 
| 44 |  | } | 
| 45 |  |  | 
| 46 |  | void MDTreeParser::statement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 47 | < | ANTLR_USE_NAMESPACE(antlr)RefAST statement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 47 | > | ANTLR_USE_NAMESPACE(antlr)RefAST statement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 48 |  |  | 
| 49 |  | try {      // for error handling | 
| 50 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 74 |  | _t = _retTree; | 
| 75 |  | break; | 
| 76 |  | } | 
| 77 | + | case RESTRAINT: | 
| 78 | + | { | 
| 79 | + | restraintblock(_t); | 
| 80 | + | _t = _retTree; | 
| 81 | + | break; | 
| 82 | + | } | 
| 83 |  | default: | 
| 84 |  | { | 
| 85 |  | throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); | 
| 95 |  | } | 
| 96 |  |  | 
| 97 |  | void MDTreeParser::assignment(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 98 | < | ANTLR_USE_NAMESPACE(antlr)RefAST assignment_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 98 | > | ANTLR_USE_NAMESPACE(antlr)RefAST assignment_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 99 |  | ANTLR_USE_NAMESPACE(antlr)RefAST id = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 100 |  |  | 
| 101 |  | try {      // for error handling | 
| 120 |  | } | 
| 121 |  |  | 
| 122 |  | void MDTreeParser::componentblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 123 | < | ANTLR_USE_NAMESPACE(antlr)RefAST componentblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 123 | > | ANTLR_USE_NAMESPACE(antlr)RefAST componentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 124 |  |  | 
| 125 |  | try {      // for error handling | 
| 126 |  | ANTLR_USE_NAMESPACE(antlr)RefAST __t9 = _t; | 
| 127 |  | ANTLR_USE_NAMESPACE(antlr)RefAST tmp2_AST_in = _t; | 
| 128 |  | match(_t,COMPONENT); | 
| 129 |  | _t = _t->getFirstChild(); | 
| 130 | < | #line 62 "MDTreeParser.g" | 
| 130 | > | #line 63 "MDTreeParser.g" | 
| 131 |  | Component* currComponet = new Component(); blockStack.push(currComponet); | 
| 132 | < | #line 127 "MDTreeParser.cpp" | 
| 132 | > | #line 133 "MDTreeParser.cpp" | 
| 133 |  | { // ( ... )* | 
| 134 |  | for (;;) { | 
| 135 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 150 |  | _t = _t->getNextSibling(); | 
| 151 |  | _t = __t9; | 
| 152 |  | _t = _t->getNextSibling(); | 
| 153 | < | #line 64 "MDTreeParser.g" | 
| 153 | > | #line 65 "MDTreeParser.g" | 
| 154 |  | blockStack.top()->validate();blockStack.pop(); currConf->addComponent(currComponet); | 
| 155 | < | #line 150 "MDTreeParser.cpp" | 
| 155 | > | #line 156 "MDTreeParser.cpp" | 
| 156 |  | } | 
| 157 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 158 |  | reportError(ex); | 
| 163 |  | } | 
| 164 |  |  | 
| 165 |  | void MDTreeParser::moleculeblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 166 | < | ANTLR_USE_NAMESPACE(antlr)RefAST moleculeblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 166 | > | ANTLR_USE_NAMESPACE(antlr)RefAST moleculeblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 167 |  |  | 
| 168 |  | try {      // for error handling | 
| 169 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t17 = _t; | 
| 169 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t21 = _t; | 
| 170 |  | ANTLR_USE_NAMESPACE(antlr)RefAST tmp4_AST_in = _t; | 
| 171 |  | match(_t,MOLECULE); | 
| 172 |  | _t = _t->getFirstChild(); | 
| 173 | < | #line 72 "MDTreeParser.g" | 
| 173 | > | #line 78 "MDTreeParser.g" | 
| 174 |  | MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp); | 
| 175 | < | #line 170 "MDTreeParser.cpp" | 
| 175 | > | #line 176 "MDTreeParser.cpp" | 
| 176 |  | { // ( ... )* | 
| 177 |  | for (;;) { | 
| 178 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 182 |  | _t = _retTree; | 
| 183 |  | } | 
| 184 |  | else { | 
| 185 | < | goto _loop19; | 
| 185 | > | goto _loop23; | 
| 186 |  | } | 
| 187 |  |  | 
| 188 |  | } | 
| 189 | < | _loop19:; | 
| 189 | > | _loop23:; | 
| 190 |  | } // ( ... )* | 
| 191 |  | ANTLR_USE_NAMESPACE(antlr)RefAST tmp5_AST_in = _t; | 
| 192 |  | match(_t,ENDBLOCK); | 
| 193 |  | _t = _t->getNextSibling(); | 
| 194 | < | _t = __t17; | 
| 194 | > | _t = __t21; | 
| 195 |  | _t = _t->getNextSibling(); | 
| 196 | < | #line 74 "MDTreeParser.g" | 
| 196 | > | #line 80 "MDTreeParser.g" | 
| 197 |  | blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp); | 
| 198 | < | #line 193 "MDTreeParser.cpp" | 
| 198 | > | #line 199 "MDTreeParser.cpp" | 
| 199 |  | } | 
| 200 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 201 |  | reportError(ex); | 
| 206 |  | } | 
| 207 |  |  | 
| 208 |  | void MDTreeParser::zconstraintblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 209 | < | ANTLR_USE_NAMESPACE(antlr)RefAST zconstraintblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 209 | > | ANTLR_USE_NAMESPACE(antlr)RefAST zconstraintblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 210 |  |  | 
| 211 |  | try {      // for error handling | 
| 212 |  | ANTLR_USE_NAMESPACE(antlr)RefAST __t13 = _t; | 
| 213 |  | ANTLR_USE_NAMESPACE(antlr)RefAST tmp6_AST_in = _t; | 
| 214 |  | match(_t,ZCONSTRAINT); | 
| 215 |  | _t = _t->getFirstChild(); | 
| 216 | < | #line 67 "MDTreeParser.g" | 
| 216 | > | #line 68 "MDTreeParser.g" | 
| 217 |  | ZConsStamp* currZConsStamp = new ZConsStamp(); blockStack.push(currZConsStamp); | 
| 218 | < | #line 213 "MDTreeParser.cpp" | 
| 218 | > | #line 219 "MDTreeParser.cpp" | 
| 219 |  | { // ( ... )* | 
| 220 |  | for (;;) { | 
| 221 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 236 |  | _t = _t->getNextSibling(); | 
| 237 |  | _t = __t13; | 
| 238 |  | _t = _t->getNextSibling(); | 
| 239 | < | #line 69 "MDTreeParser.g" | 
| 239 | > | #line 70 "MDTreeParser.g" | 
| 240 |  | blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp); | 
| 241 | < | #line 236 "MDTreeParser.cpp" | 
| 241 | > | #line 242 "MDTreeParser.cpp" | 
| 242 |  | } | 
| 243 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 244 |  | reportError(ex); | 
| 248 |  | _retTree = _t; | 
| 249 |  | } | 
| 250 |  |  | 
| 251 | + | void MDTreeParser::restraintblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 252 | + | ANTLR_USE_NAMESPACE(antlr)RefAST restraintblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 253 | + |  | 
| 254 | + | try {      // for error handling | 
| 255 | + | ANTLR_USE_NAMESPACE(antlr)RefAST __t17 = _t; | 
| 256 | + | ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; | 
| 257 | + | match(_t,RESTRAINT); | 
| 258 | + | _t = _t->getFirstChild(); | 
| 259 | + | #line 73 "MDTreeParser.g" | 
| 260 | + | RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp); | 
| 261 | + | #line 262 "MDTreeParser.cpp" | 
| 262 | + | { // ( ... )* | 
| 263 | + | for (;;) { | 
| 264 | + | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 265 | + | _t = ASTNULL; | 
| 266 | + | if ((_t->getType() == ASSIGNEQUAL)) { | 
| 267 | + | assignment(_t); | 
| 268 | + | _t = _retTree; | 
| 269 | + | } | 
| 270 | + | else { | 
| 271 | + | goto _loop19; | 
| 272 | + | } | 
| 273 | + |  | 
| 274 | + | } | 
| 275 | + | _loop19:; | 
| 276 | + | } // ( ... )* | 
| 277 | + | ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; | 
| 278 | + | match(_t,ENDBLOCK); | 
| 279 | + | _t = _t->getNextSibling(); | 
| 280 | + | _t = __t17; | 
| 281 | + | _t = _t->getNextSibling(); | 
| 282 | + | #line 75 "MDTreeParser.g" | 
| 283 | + | blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp); | 
| 284 | + | #line 285 "MDTreeParser.cpp" | 
| 285 | + | } | 
| 286 | + | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 287 | + | reportError(ex); | 
| 288 | + | if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 289 | + | _t = _t->getNextSibling(); | 
| 290 | + | } | 
| 291 | + | _retTree = _t; | 
| 292 | + | } | 
| 293 | + |  | 
| 294 |  | void MDTreeParser::constant(ANTLR_USE_NAMESPACE(antlr)RefAST _t, | 
| 295 |  | ANTLR_USE_NAMESPACE(antlr)RefAST id | 
| 296 |  | ) { | 
| 297 | < | ANTLR_USE_NAMESPACE(antlr)RefAST constant_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 297 | > | ANTLR_USE_NAMESPACE(antlr)RefAST constant_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 298 |  | ANTLR_USE_NAMESPACE(antlr)RefAST str1 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 299 |  | ANTLR_USE_NAMESPACE(antlr)RefAST str2 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 300 | < | #line 47 "MDTreeParser.g" | 
| 300 | > | #line 48 "MDTreeParser.g" | 
| 301 |  |  | 
| 302 |  | int ival; | 
| 303 | < | double dval; | 
| 303 | > | RealType dval; | 
| 304 |  |  | 
| 305 | < | #line 257 "MDTreeParser.cpp" | 
| 305 | > | #line 306 "MDTreeParser.cpp" | 
| 306 |  |  | 
| 307 |  | try {      // for error handling | 
| 308 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 313 |  | { | 
| 314 |  | ival=intConst(_t); | 
| 315 |  | _t = _retTree; | 
| 316 | < | #line 52 "MDTreeParser.g" | 
| 316 | > | #line 53 "MDTreeParser.g" | 
| 317 |  | blockStack.top()->assign(id->getText(), ival); | 
| 318 | < | #line 270 "MDTreeParser.cpp" | 
| 318 | > | #line 319 "MDTreeParser.cpp" | 
| 319 |  | break; | 
| 320 |  | } | 
| 321 |  | case NUM_FLOAT: | 
| 323 |  | { | 
| 324 |  | dval=floatConst(_t); | 
| 325 |  | _t = _retTree; | 
| 326 | < | #line 53 "MDTreeParser.g" | 
| 326 | > | #line 54 "MDTreeParser.g" | 
| 327 |  | blockStack.top()->assign(id->getText(), dval); | 
| 328 | < | #line 280 "MDTreeParser.cpp" | 
| 328 | > | #line 329 "MDTreeParser.cpp" | 
| 329 |  | break; | 
| 330 |  | } | 
| 331 |  | case ID: | 
| 333 |  | str1 = _t; | 
| 334 |  | match(_t,ID); | 
| 335 |  | _t = _t->getNextSibling(); | 
| 336 | < | #line 54 "MDTreeParser.g" | 
| 336 | > | #line 55 "MDTreeParser.g" | 
| 337 |  | blockStack.top()->assign(id->getText(), str1->getText()); | 
| 338 | < | #line 290 "MDTreeParser.cpp" | 
| 338 | > | #line 339 "MDTreeParser.cpp" | 
| 339 |  | break; | 
| 340 |  | } | 
| 341 |  | case StringLiteral: | 
| 343 |  | str2 = _t; | 
| 344 |  | match(_t,StringLiteral); | 
| 345 |  | _t = _t->getNextSibling(); | 
| 346 | < | #line 55 "MDTreeParser.g" | 
| 346 | > | #line 56 "MDTreeParser.g" | 
| 347 |  | std::string s =  str2->getText(); | 
| 348 |  | s = s.substr(1, s.length()-2); | 
| 349 |  | blockStack.top()->assign(id->getText(),s); | 
| 350 |  |  | 
| 351 | < | #line 303 "MDTreeParser.cpp" | 
| 351 | > | #line 352 "MDTreeParser.cpp" | 
| 352 |  | break; | 
| 353 |  | } | 
| 354 |  | default: | 
| 366 |  | } | 
| 367 |  |  | 
| 368 |  | int  MDTreeParser::intConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 369 | < | #line 242 "MDTreeParser.g" | 
| 369 | > | #line 268 "MDTreeParser.g" | 
| 370 |  | int ival; | 
| 371 | < | #line 323 "MDTreeParser.cpp" | 
| 372 | < | ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 371 | > | #line 372 "MDTreeParser.cpp" | 
| 372 | > | ANTLR_USE_NAMESPACE(antlr)RefAST intConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 373 |  | ANTLR_USE_NAMESPACE(antlr)RefAST i1 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 374 |  | ANTLR_USE_NAMESPACE(antlr)RefAST i2 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 375 |  |  | 
| 382 |  | i1 = _t; | 
| 383 |  | match(_t,NUM_INT); | 
| 384 |  | _t = _t->getNextSibling(); | 
| 385 | < | #line 243 "MDTreeParser.g" | 
| 385 | > | #line 269 "MDTreeParser.g" | 
| 386 |  | ival = lexi_cast<int>(i1->getText()); | 
| 387 | < | #line 339 "MDTreeParser.cpp" | 
| 387 | > | #line 388 "MDTreeParser.cpp" | 
| 388 |  | break; | 
| 389 |  | } | 
| 390 |  | case NUM_LONG: | 
| 392 |  | i2 = _t; | 
| 393 |  | match(_t,NUM_LONG); | 
| 394 |  | _t = _t->getNextSibling(); | 
| 395 | < | #line 244 "MDTreeParser.g" | 
| 395 | > | #line 270 "MDTreeParser.g" | 
| 396 |  | ival = lexi_cast<int>(i2->getText()); | 
| 397 | < | #line 349 "MDTreeParser.cpp" | 
| 397 | > | #line 398 "MDTreeParser.cpp" | 
| 398 |  | break; | 
| 399 |  | } | 
| 400 |  | default: | 
| 412 |  | return ival; | 
| 413 |  | } | 
| 414 |  |  | 
| 415 | < | double  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 416 | < | #line 256 "MDTreeParser.g" | 
| 417 | < | double dval; | 
| 418 | < | #line 370 "MDTreeParser.cpp" | 
| 419 | < | ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 415 | > | RealType  MDTreeParser::floatConst(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 416 | > | #line 282 "MDTreeParser.g" | 
| 417 | > | RealType dval; | 
| 418 | > | #line 419 "MDTreeParser.cpp" | 
| 419 | > | ANTLR_USE_NAMESPACE(antlr)RefAST floatConst_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 420 |  | ANTLR_USE_NAMESPACE(antlr)RefAST d1 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 421 |  | ANTLR_USE_NAMESPACE(antlr)RefAST d2 = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 422 |  |  | 
| 429 |  | d1 = _t; | 
| 430 |  | match(_t,NUM_FLOAT); | 
| 431 |  | _t = _t->getNextSibling(); | 
| 432 | < | #line 257 "MDTreeParser.g" | 
| 433 | < | dval = lexi_cast<double>(d1->getText()); | 
| 434 | < | #line 386 "MDTreeParser.cpp" | 
| 432 | > | #line 283 "MDTreeParser.g" | 
| 433 | > | dval = lexi_cast<RealType>(d1->getText()); | 
| 434 | > | #line 435 "MDTreeParser.cpp" | 
| 435 |  | break; | 
| 436 |  | } | 
| 437 |  | case NUM_DOUBLE: | 
| 439 |  | d2 = _t; | 
| 440 |  | match(_t,NUM_DOUBLE); | 
| 441 |  | _t = _t->getNextSibling(); | 
| 442 | < | #line 258 "MDTreeParser.g" | 
| 443 | < | dval = lexi_cast<double>(d2->getText()); | 
| 444 | < | #line 396 "MDTreeParser.cpp" | 
| 442 | > | #line 284 "MDTreeParser.g" | 
| 443 | > | dval = lexi_cast<RealType>(d2->getText()); | 
| 444 | > | #line 445 "MDTreeParser.cpp" | 
| 445 |  | break; | 
| 446 |  | } | 
| 447 |  | default: | 
| 460 |  | } | 
| 461 |  |  | 
| 462 |  | void MDTreeParser::moleculestatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 463 | < | ANTLR_USE_NAMESPACE(antlr)RefAST moleculestatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 463 | > | ANTLR_USE_NAMESPACE(antlr)RefAST moleculestatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 464 |  |  | 
| 465 |  | try {      // for error handling | 
| 466 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 496 |  | _t = _retTree; | 
| 497 |  | break; | 
| 498 |  | } | 
| 499 | + | case INVERSION: | 
| 500 | + | { | 
| 501 | + | inversionblock(_t); | 
| 502 | + | _t = _retTree; | 
| 503 | + | break; | 
| 504 | + | } | 
| 505 |  | case RIGIDBODY: | 
| 506 |  | { | 
| 507 |  | rigidbodyblock(_t); | 
| 535 |  | } | 
| 536 |  |  | 
| 537 |  | void MDTreeParser::atomblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 538 | < | ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 539 | < | #line 87 "MDTreeParser.g" | 
| 538 | > | ANTLR_USE_NAMESPACE(antlr)RefAST atomblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 539 | > | #line 94 "MDTreeParser.g" | 
| 540 |  |  | 
| 541 |  | int index; | 
| 542 |  |  | 
| 543 | < | #line 489 "MDTreeParser.cpp" | 
| 543 | > | #line 544 "MDTreeParser.cpp" | 
| 544 |  |  | 
| 545 |  | try {      // for error handling | 
| 546 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t22 = _t; | 
| 547 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp8_AST_in = _t; | 
| 546 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; | 
| 547 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; | 
| 548 |  | match(_t,ATOM); | 
| 549 |  | _t = _t->getFirstChild(); | 
| 550 |  | index=intConst(_t); | 
| 551 |  | _t = _retTree; | 
| 552 | < | #line 91 "MDTreeParser.g" | 
| 552 | > | #line 98 "MDTreeParser.g" | 
| 553 |  | AtomStamp* currAtomStamp = new AtomStamp(index); blockStack.push(currAtomStamp); | 
| 554 | < | #line 500 "MDTreeParser.cpp" | 
| 554 | > | #line 555 "MDTreeParser.cpp" | 
| 555 |  | { // ( ... )* | 
| 556 |  | for (;;) { | 
| 557 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 561 |  | _t = _retTree; | 
| 562 |  | } | 
| 563 |  | else { | 
| 564 | < | goto _loop24; | 
| 564 | > | goto _loop28; | 
| 565 |  | } | 
| 566 |  |  | 
| 567 |  | } | 
| 568 | < | _loop24:; | 
| 568 | > | _loop28:; | 
| 569 |  | } // ( ... )* | 
| 570 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp9_AST_in = _t; | 
| 570 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; | 
| 571 |  | match(_t,ENDBLOCK); | 
| 572 |  | _t = _t->getNextSibling(); | 
| 573 | < | _t = __t22; | 
| 573 | > | _t = __t26; | 
| 574 |  | _t = _t->getNextSibling(); | 
| 575 | < | #line 93 "MDTreeParser.g" | 
| 575 | > | #line 100 "MDTreeParser.g" | 
| 576 |  |  | 
| 577 |  | blockStack.top()->validate(); | 
| 578 |  | blockStack.pop(); | 
| 579 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 580 |  | currMoleculeStamp->addAtomStamp(currAtomStamp); | 
| 581 |  |  | 
| 582 | < | #line 528 "MDTreeParser.cpp" | 
| 582 | > | #line 583 "MDTreeParser.cpp" | 
| 583 |  | } | 
| 584 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 585 |  | reportError(ex); | 
| 590 |  | } | 
| 591 |  |  | 
| 592 |  | void MDTreeParser::bondblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 593 | < | ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 593 | > | ANTLR_USE_NAMESPACE(antlr)RefAST bondblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 594 |  |  | 
| 595 |  | try {      // for error handling | 
| 596 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t29 = _t; | 
| 597 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp10_AST_in = _t; | 
| 596 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t33 = _t; | 
| 597 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; | 
| 598 |  | match(_t,BOND); | 
| 599 |  | _t = _t->getFirstChild(); | 
| 600 | < | #line 113 "MDTreeParser.g" | 
| 600 | > | #line 120 "MDTreeParser.g" | 
| 601 |  | BondStamp* currBondStamp = new BondStamp(); blockStack.push(currBondStamp); | 
| 602 | < | #line 548 "MDTreeParser.cpp" | 
| 602 | > | #line 603 "MDTreeParser.cpp" | 
| 603 |  | { // ( ... )* | 
| 604 |  | for (;;) { | 
| 605 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 609 |  | _t = _retTree; | 
| 610 |  | } | 
| 611 |  | else { | 
| 612 | < | goto _loop31; | 
| 612 | > | goto _loop35; | 
| 613 |  | } | 
| 614 |  |  | 
| 615 |  | } | 
| 616 | < | _loop31:; | 
| 616 | > | _loop35:; | 
| 617 |  | } // ( ... )* | 
| 618 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp11_AST_in = _t; | 
| 618 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; | 
| 619 |  | match(_t,ENDBLOCK); | 
| 620 |  | _t = _t->getNextSibling(); | 
| 621 | < | _t = __t29; | 
| 621 | > | _t = __t33; | 
| 622 |  | _t = _t->getNextSibling(); | 
| 623 | < | #line 115 "MDTreeParser.g" | 
| 623 | > | #line 122 "MDTreeParser.g" | 
| 624 |  |  | 
| 625 |  | blockStack.pop(); | 
| 626 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 627 |  | currMoleculeStamp->addBondStamp(currBondStamp); | 
| 628 |  |  | 
| 629 | < | #line 575 "MDTreeParser.cpp" | 
| 629 | > | #line 630 "MDTreeParser.cpp" | 
| 630 |  | } | 
| 631 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 632 |  | reportError(ex); | 
| 637 |  | } | 
| 638 |  |  | 
| 639 |  | void MDTreeParser::bendblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 640 | < | ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 640 | > | ANTLR_USE_NAMESPACE(antlr)RefAST bendblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 641 |  |  | 
| 642 |  | try {      // for error handling | 
| 643 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t35 = _t; | 
| 644 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp12_AST_in = _t; | 
| 643 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; | 
| 644 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; | 
| 645 |  | match(_t,BEND); | 
| 646 |  | _t = _t->getFirstChild(); | 
| 647 | < | #line 131 "MDTreeParser.g" | 
| 647 | > | #line 138 "MDTreeParser.g" | 
| 648 |  | BendStamp* currBendStamp = new BendStamp(); blockStack.push(currBendStamp); | 
| 649 | < | #line 595 "MDTreeParser.cpp" | 
| 649 | > | #line 650 "MDTreeParser.cpp" | 
| 650 |  | { // ( ... )* | 
| 651 |  | for (;;) { | 
| 652 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 656 |  | _t = _retTree; | 
| 657 |  | } | 
| 658 |  | else { | 
| 659 | < | goto _loop37; | 
| 659 | > | goto _loop41; | 
| 660 |  | } | 
| 661 |  |  | 
| 662 |  | } | 
| 663 | < | _loop37:; | 
| 663 | > | _loop41:; | 
| 664 |  | } // ( ... )* | 
| 665 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp13_AST_in = _t; | 
| 665 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; | 
| 666 |  | match(_t,ENDBLOCK); | 
| 667 |  | _t = _t->getNextSibling(); | 
| 668 | < | _t = __t35; | 
| 668 | > | _t = __t39; | 
| 669 |  | _t = _t->getNextSibling(); | 
| 670 | < | #line 133 "MDTreeParser.g" | 
| 670 | > | #line 140 "MDTreeParser.g" | 
| 671 |  |  | 
| 672 |  | blockStack.top()->validate(); | 
| 673 |  | blockStack.pop(); | 
| 674 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 675 |  | currMoleculeStamp->addBendStamp(currBendStamp); | 
| 676 |  |  | 
| 677 | < | #line 623 "MDTreeParser.cpp" | 
| 677 | > | #line 678 "MDTreeParser.cpp" | 
| 678 |  | } | 
| 679 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 680 |  | reportError(ex); | 
| 685 |  | } | 
| 686 |  |  | 
| 687 |  | void MDTreeParser::torsionblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 688 | < | ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 688 | > | ANTLR_USE_NAMESPACE(antlr)RefAST torsionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 689 |  |  | 
| 690 |  | try {      // for error handling | 
| 691 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t41 = _t; | 
| 692 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp14_AST_in = _t; | 
| 691 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t; | 
| 692 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; | 
| 693 |  | match(_t,TORSION); | 
| 694 |  | _t = _t->getFirstChild(); | 
| 695 | < | #line 150 "MDTreeParser.g" | 
| 695 | > | #line 157 "MDTreeParser.g" | 
| 696 |  | TorsionStamp* currTorsionStamp = new TorsionStamp(); blockStack.push(currTorsionStamp); | 
| 697 | < | #line 643 "MDTreeParser.cpp" | 
| 697 | > | #line 698 "MDTreeParser.cpp" | 
| 698 |  | { // ( ... )* | 
| 699 |  | for (;;) { | 
| 700 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 704 |  | _t = _retTree; | 
| 705 |  | } | 
| 706 |  | else { | 
| 707 | < | goto _loop43; | 
| 707 | > | goto _loop47; | 
| 708 |  | } | 
| 709 |  |  | 
| 710 |  | } | 
| 711 | < | _loop43:; | 
| 711 | > | _loop47:; | 
| 712 |  | } // ( ... )* | 
| 713 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp15_AST_in = _t; | 
| 713 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; | 
| 714 |  | match(_t,ENDBLOCK); | 
| 715 |  | _t = _t->getNextSibling(); | 
| 716 | < | _t = __t41; | 
| 716 | > | _t = __t45; | 
| 717 |  | _t = _t->getNextSibling(); | 
| 718 | < | #line 152 "MDTreeParser.g" | 
| 718 | > | #line 159 "MDTreeParser.g" | 
| 719 |  |  | 
| 720 |  | blockStack.top()->validate(); | 
| 721 |  | blockStack.pop(); | 
| 722 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 723 |  | currMoleculeStamp->addTorsionStamp(currTorsionStamp); | 
| 724 |  |  | 
| 725 | < | #line 671 "MDTreeParser.cpp" | 
| 725 | > | #line 726 "MDTreeParser.cpp" | 
| 726 |  | } | 
| 727 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 728 |  | reportError(ex); | 
| 732 |  | _retTree = _t; | 
| 733 |  | } | 
| 734 |  |  | 
| 735 | + | void MDTreeParser::inversionblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 736 | + | ANTLR_USE_NAMESPACE(antlr)RefAST inversionblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 737 | + |  | 
| 738 | + | try {      // for error handling | 
| 739 | + | ANTLR_USE_NAMESPACE(antlr)RefAST __t51 = _t; | 
| 740 | + | ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; | 
| 741 | + | match(_t,INVERSION); | 
| 742 | + | _t = _t->getFirstChild(); | 
| 743 | + | #line 176 "MDTreeParser.g" | 
| 744 | + | InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp); | 
| 745 | + | #line 746 "MDTreeParser.cpp" | 
| 746 | + | { // ( ... )* | 
| 747 | + | for (;;) { | 
| 748 | + | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 749 | + | _t = ASTNULL; | 
| 750 | + | if ((_t->getType() == CENTER || _t->getType() == ASSIGNEQUAL)) { | 
| 751 | + | inversionstatement(_t); | 
| 752 | + | _t = _retTree; | 
| 753 | + | } | 
| 754 | + | else { | 
| 755 | + | goto _loop53; | 
| 756 | + | } | 
| 757 | + |  | 
| 758 | + | } | 
| 759 | + | _loop53:; | 
| 760 | + | } // ( ... )* | 
| 761 | + | ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; | 
| 762 | + | match(_t,ENDBLOCK); | 
| 763 | + | _t = _t->getNextSibling(); | 
| 764 | + | _t = __t51; | 
| 765 | + | _t = _t->getNextSibling(); | 
| 766 | + | #line 178 "MDTreeParser.g" | 
| 767 | + |  | 
| 768 | + | blockStack.top()->validate(); | 
| 769 | + | blockStack.pop(); | 
| 770 | + | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 771 | + | currMoleculeStamp->addInversionStamp(currInversionStamp); | 
| 772 | + |  | 
| 773 | + | #line 774 "MDTreeParser.cpp" | 
| 774 | + | } | 
| 775 | + | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 776 | + | reportError(ex); | 
| 777 | + | if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 778 | + | _t = _t->getNextSibling(); | 
| 779 | + | } | 
| 780 | + | _retTree = _t; | 
| 781 | + | } | 
| 782 | + |  | 
| 783 |  | void MDTreeParser::rigidbodyblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 784 | < | ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 785 | < | #line 169 "MDTreeParser.g" | 
| 784 | > | ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodyblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 785 | > | #line 195 "MDTreeParser.g" | 
| 786 |  |  | 
| 787 |  | int index; | 
| 788 |  |  | 
| 789 | < | #line 687 "MDTreeParser.cpp" | 
| 789 | > | #line 790 "MDTreeParser.cpp" | 
| 790 |  |  | 
| 791 |  | try {      // for error handling | 
| 792 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t47 = _t; | 
| 793 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp16_AST_in = _t; | 
| 792 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t; | 
| 793 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; | 
| 794 |  | match(_t,RIGIDBODY); | 
| 795 |  | _t = _t->getFirstChild(); | 
| 796 |  | index=intConst(_t); | 
| 797 |  | _t = _retTree; | 
| 798 | < | #line 173 "MDTreeParser.g" | 
| 798 | > | #line 199 "MDTreeParser.g" | 
| 799 |  | RigidBodyStamp* currRigidBodyStamp = new RigidBodyStamp(index); blockStack.push(currRigidBodyStamp); | 
| 800 | < | #line 698 "MDTreeParser.cpp" | 
| 800 | > | #line 801 "MDTreeParser.cpp" | 
| 801 |  | { // ( ... )* | 
| 802 |  | for (;;) { | 
| 803 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 807 |  | _t = _retTree; | 
| 808 |  | } | 
| 809 |  | else { | 
| 810 | < | goto _loop49; | 
| 810 | > | goto _loop59; | 
| 811 |  | } | 
| 812 |  |  | 
| 813 |  | } | 
| 814 | < | _loop49:; | 
| 814 | > | _loop59:; | 
| 815 |  | } // ( ... )* | 
| 816 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp17_AST_in = _t; | 
| 816 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; | 
| 817 |  | match(_t,ENDBLOCK); | 
| 818 |  | _t = _t->getNextSibling(); | 
| 819 | < | _t = __t47; | 
| 819 | > | _t = __t57; | 
| 820 |  | _t = _t->getNextSibling(); | 
| 821 | < | #line 175 "MDTreeParser.g" | 
| 821 | > | #line 201 "MDTreeParser.g" | 
| 822 |  |  | 
| 823 |  | blockStack.top()->validate(); | 
| 824 |  | blockStack.pop(); | 
| 825 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 826 |  | currMoleculeStamp->addRigidBodyStamp(currRigidBodyStamp); | 
| 827 |  |  | 
| 828 | < | #line 726 "MDTreeParser.cpp" | 
| 828 | > | #line 829 "MDTreeParser.cpp" | 
| 829 |  | } | 
| 830 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 831 |  | reportError(ex); | 
| 836 |  | } | 
| 837 |  |  | 
| 838 |  | void MDTreeParser::cutoffgroupblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 839 | < | ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 839 | > | ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 840 |  |  | 
| 841 |  | try {      // for error handling | 
| 842 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t53 = _t; | 
| 843 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp18_AST_in = _t; | 
| 842 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t63 = _t; | 
| 843 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; | 
| 844 |  | match(_t,CUTOFFGROUP); | 
| 845 |  | _t = _t->getFirstChild(); | 
| 846 | < | #line 192 "MDTreeParser.g" | 
| 846 | > | #line 218 "MDTreeParser.g" | 
| 847 |  | CutoffGroupStamp* currCutoffGroupStamp = new CutoffGroupStamp(); blockStack.push(currCutoffGroupStamp); | 
| 848 | < | #line 746 "MDTreeParser.cpp" | 
| 848 | > | #line 849 "MDTreeParser.cpp" | 
| 849 |  | { // ( ... )* | 
| 850 |  | for (;;) { | 
| 851 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 855 |  | _t = _retTree; | 
| 856 |  | } | 
| 857 |  | else { | 
| 858 | < | goto _loop55; | 
| 858 | > | goto _loop65; | 
| 859 |  | } | 
| 860 |  |  | 
| 861 |  | } | 
| 862 | < | _loop55:; | 
| 862 | > | _loop65:; | 
| 863 |  | } // ( ... )* | 
| 864 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp19_AST_in = _t; | 
| 864 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; | 
| 865 |  | match(_t,ENDBLOCK); | 
| 866 |  | _t = _t->getNextSibling(); | 
| 867 | < | _t = __t53; | 
| 867 | > | _t = __t63; | 
| 868 |  | _t = _t->getNextSibling(); | 
| 869 | < | #line 194 "MDTreeParser.g" | 
| 869 | > | #line 220 "MDTreeParser.g" | 
| 870 |  |  | 
| 871 |  | blockStack.top()->validate(); | 
| 872 |  | blockStack.pop(); | 
| 873 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 874 |  | currMoleculeStamp->addCutoffGroupStamp(currCutoffGroupStamp); | 
| 875 |  |  | 
| 876 | < | #line 774 "MDTreeParser.cpp" | 
| 876 | > | #line 877 "MDTreeParser.cpp" | 
| 877 |  | } | 
| 878 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 879 |  | reportError(ex); | 
| 884 |  | } | 
| 885 |  |  | 
| 886 |  | void MDTreeParser::fragmentblock(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 887 | < | ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 888 | < | #line 211 "MDTreeParser.g" | 
| 887 | > | ANTLR_USE_NAMESPACE(antlr)RefAST fragmentblock_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 888 | > | #line 237 "MDTreeParser.g" | 
| 889 |  | int ival; | 
| 890 | < | #line 788 "MDTreeParser.cpp" | 
| 890 | > | #line 891 "MDTreeParser.cpp" | 
| 891 |  |  | 
| 892 |  | try {      // for error handling | 
| 893 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t59 = _t; | 
| 894 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp20_AST_in = _t; | 
| 893 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t69 = _t; | 
| 894 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; | 
| 895 |  | match(_t,FRAGMENT); | 
| 896 |  | _t = _t->getFirstChild(); | 
| 897 |  | ival=intConst(_t); | 
| 898 |  | _t = _retTree; | 
| 899 | < | #line 212 "MDTreeParser.g" | 
| 899 | > | #line 238 "MDTreeParser.g" | 
| 900 |  | FragmentStamp* currFragmentStamp = new FragmentStamp(ival); blockStack.push(currFragmentStamp); | 
| 901 | < | #line 799 "MDTreeParser.cpp" | 
| 901 | > | #line 902 "MDTreeParser.cpp" | 
| 902 |  | { // ( ... )* | 
| 903 |  | for (;;) { | 
| 904 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 908 |  | _t = _retTree; | 
| 909 |  | } | 
| 910 |  | else { | 
| 911 | < | goto _loop61; | 
| 911 | > | goto _loop71; | 
| 912 |  | } | 
| 913 |  |  | 
| 914 |  | } | 
| 915 | < | _loop61:; | 
| 915 | > | _loop71:; | 
| 916 |  | } // ( ... )* | 
| 917 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp21_AST_in = _t; | 
| 917 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; | 
| 918 |  | match(_t,ENDBLOCK); | 
| 919 |  | _t = _t->getNextSibling(); | 
| 920 | < | _t = __t59; | 
| 920 | > | _t = __t69; | 
| 921 |  | _t = _t->getNextSibling(); | 
| 922 | < | #line 214 "MDTreeParser.g" | 
| 922 | > | #line 240 "MDTreeParser.g" | 
| 923 |  |  | 
| 924 |  | blockStack.top()->validate(); | 
| 925 |  | blockStack.pop(); | 
| 926 |  | MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); | 
| 927 |  | currMoleculeStamp->addFragmentStamp(currFragmentStamp); | 
| 928 |  |  | 
| 929 | < | #line 827 "MDTreeParser.cpp" | 
| 929 | > | #line 930 "MDTreeParser.cpp" | 
| 930 |  | } | 
| 931 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 932 |  | reportError(ex); | 
| 937 |  | } | 
| 938 |  |  | 
| 939 |  | void MDTreeParser::atomstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 940 | < | ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 941 | < | #line 101 "MDTreeParser.g" | 
| 940 | > | ANTLR_USE_NAMESPACE(antlr)RefAST atomstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 941 | > | #line 108 "MDTreeParser.g" | 
| 942 |  |  | 
| 943 | < | vector<double> dvec; | 
| 943 | > | vector<RealType> dvec; | 
| 944 |  | AtomStamp* currAtomStamp =  static_cast<AtomStamp*>(blockStack.top()); | 
| 945 |  |  | 
| 946 |  |  | 
| 947 | < | #line 845 "MDTreeParser.cpp" | 
| 947 | > | #line 948 "MDTreeParser.cpp" | 
| 948 |  |  | 
| 949 |  | try {      // for error handling | 
| 950 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 958 |  | } | 
| 959 |  | case POSITION: | 
| 960 |  | { | 
| 961 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t26 = _t; | 
| 962 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp22_AST_in = _t; | 
| 961 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t30 = _t; | 
| 962 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; | 
| 963 |  | match(_t,POSITION); | 
| 964 |  | _t = _t->getFirstChild(); | 
| 965 |  | dvec=doubleNumberTuple(_t); | 
| 966 |  | _t = _retTree; | 
| 967 | < | _t = __t26; | 
| 967 | > | _t = __t30; | 
| 968 |  | _t = _t->getNextSibling(); | 
| 969 | < | #line 108 "MDTreeParser.g" | 
| 969 | > | #line 115 "MDTreeParser.g" | 
| 970 |  | currAtomStamp->setPosition(dvec); | 
| 971 | < | #line 869 "MDTreeParser.cpp" | 
| 971 | > | #line 972 "MDTreeParser.cpp" | 
| 972 |  | break; | 
| 973 |  | } | 
| 974 |  | case ORIENTATION: | 
| 975 |  | { | 
| 976 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t27 = _t; | 
| 977 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp23_AST_in = _t; | 
| 976 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t31 = _t; | 
| 977 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; | 
| 978 |  | match(_t,ORIENTATION); | 
| 979 |  | _t = _t->getFirstChild(); | 
| 980 |  | dvec=doubleNumberTuple(_t); | 
| 981 |  | _t = _retTree; | 
| 982 | < | _t = __t27; | 
| 982 | > | _t = __t31; | 
| 983 |  | _t = _t->getNextSibling(); | 
| 984 | < | #line 109 "MDTreeParser.g" | 
| 984 | > | #line 116 "MDTreeParser.g" | 
| 985 |  | currAtomStamp->setOrientation(dvec); | 
| 986 | < | #line 884 "MDTreeParser.cpp" | 
| 986 | > | #line 987 "MDTreeParser.cpp" | 
| 987 |  | break; | 
| 988 |  | } | 
| 989 |  | default: | 
| 1000 |  | _retTree = _t; | 
| 1001 |  | } | 
| 1002 |  |  | 
| 1003 | < | vector<double>  MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1004 | < | #line 227 "MDTreeParser.g" | 
| 1005 | < | vector<double> dvec; | 
| 1006 | < | #line 904 "MDTreeParser.cpp" | 
| 1007 | < | ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1008 | < | #line 227 "MDTreeParser.g" | 
| 1003 | > | vector<RealType>  MDTreeParser::doubleNumberTuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1004 | > | #line 253 "MDTreeParser.g" | 
| 1005 | > | vector<RealType> dvec; | 
| 1006 | > | #line 1007 "MDTreeParser.cpp" | 
| 1007 | > | ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumberTuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1008 | > | #line 253 "MDTreeParser.g" | 
| 1009 |  |  | 
| 1010 | < | double dval; | 
| 1010 | > | RealType dval; | 
| 1011 |  |  | 
| 1012 | < | #line 910 "MDTreeParser.cpp" | 
| 1012 | > | #line 1013 "MDTreeParser.cpp" | 
| 1013 |  |  | 
| 1014 |  | try {      // for error handling | 
| 1015 |  | { // ( ... )+ | 
| 1016 | < | int _cnt65=0; | 
| 1016 | > | int _cnt75=0; | 
| 1017 |  | for (;;) { | 
| 1018 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1019 |  | _t = ASTNULL; | 
| 1020 |  | if (((_t->getType() >= NUM_INT && _t->getType() <= NUM_DOUBLE))) { | 
| 1021 |  | dval=doubleNumber(_t); | 
| 1022 |  | _t = _retTree; | 
| 1023 | < | #line 231 "MDTreeParser.g" | 
| 1023 | > | #line 257 "MDTreeParser.g" | 
| 1024 |  | dvec.push_back(dval); | 
| 1025 | < | #line 923 "MDTreeParser.cpp" | 
| 1025 | > | #line 1026 "MDTreeParser.cpp" | 
| 1026 |  | } | 
| 1027 |  | else { | 
| 1028 | < | if ( _cnt65>=1 ) { goto _loop65; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} | 
| 1028 | > | if ( _cnt75>=1 ) { goto _loop75; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} | 
| 1029 |  | } | 
| 1030 |  |  | 
| 1031 | < | _cnt65++; | 
| 1031 | > | _cnt75++; | 
| 1032 |  | } | 
| 1033 | < | _loop65:; | 
| 1033 | > | _loop75:; | 
| 1034 |  | }  // ( ... )+ | 
| 1035 |  | } | 
| 1036 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 1043 |  | } | 
| 1044 |  |  | 
| 1045 |  | void MDTreeParser::bondstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1046 | < | ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1047 | < | #line 122 "MDTreeParser.g" | 
| 1046 | > | ANTLR_USE_NAMESPACE(antlr)RefAST bondstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1047 | > | #line 129 "MDTreeParser.g" | 
| 1048 |  |  | 
| 1049 |  | vector<int> ivec; | 
| 1050 |  | BondStamp* currBondStamp = static_cast<BondStamp*>(blockStack.top()); | 
| 1051 |  |  | 
| 1052 | < | #line 950 "MDTreeParser.cpp" | 
| 1052 | > | #line 1053 "MDTreeParser.cpp" | 
| 1053 |  |  | 
| 1054 |  | try {      // for error handling | 
| 1055 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1063 |  | } | 
| 1064 |  | case MEMBERS: | 
| 1065 |  | { | 
| 1066 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t33 = _t; | 
| 1067 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp24_AST_in = _t; | 
| 1066 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t37 = _t; | 
| 1067 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; | 
| 1068 |  | match(_t,MEMBERS); | 
| 1069 |  | _t = _t->getFirstChild(); | 
| 1070 |  | ivec=inttuple(_t); | 
| 1071 |  | _t = _retTree; | 
| 1072 | < | _t = __t33; | 
| 1072 | > | _t = __t37; | 
| 1073 |  | _t = _t->getNextSibling(); | 
| 1074 | < | #line 128 "MDTreeParser.g" | 
| 1074 | > | #line 135 "MDTreeParser.g" | 
| 1075 |  | currBondStamp->setMembers(ivec); | 
| 1076 | < | #line 974 "MDTreeParser.cpp" | 
| 1076 | > | #line 1077 "MDTreeParser.cpp" | 
| 1077 |  | break; | 
| 1078 |  | } | 
| 1079 |  | default: | 
| 1091 |  | } | 
| 1092 |  |  | 
| 1093 |  | vector<int>  MDTreeParser::inttuple(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1094 | < | #line 234 "MDTreeParser.g" | 
| 1094 | > | #line 260 "MDTreeParser.g" | 
| 1095 |  | vector<int> ivec; | 
| 1096 | < | #line 994 "MDTreeParser.cpp" | 
| 1097 | < | ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1098 | < | #line 234 "MDTreeParser.g" | 
| 1096 | > | #line 1097 "MDTreeParser.cpp" | 
| 1097 | > | ANTLR_USE_NAMESPACE(antlr)RefAST inttuple_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1098 | > | #line 260 "MDTreeParser.g" | 
| 1099 |  |  | 
| 1100 |  | int ival; | 
| 1101 |  |  | 
| 1102 | < | #line 1000 "MDTreeParser.cpp" | 
| 1102 | > | #line 1103 "MDTreeParser.cpp" | 
| 1103 |  |  | 
| 1104 |  | try {      // for error handling | 
| 1105 |  | { // ( ... )+ | 
| 1106 | < | int _cnt68=0; | 
| 1106 | > | int _cnt78=0; | 
| 1107 |  | for (;;) { | 
| 1108 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1109 |  | _t = ASTNULL; | 
| 1110 |  | if ((_t->getType() == NUM_INT || _t->getType() == NUM_LONG)) { | 
| 1111 |  | ival=intConst(_t); | 
| 1112 |  | _t = _retTree; | 
| 1113 | < | #line 238 "MDTreeParser.g" | 
| 1113 | > | #line 264 "MDTreeParser.g" | 
| 1114 |  | ivec.push_back(ival); | 
| 1115 | < | #line 1013 "MDTreeParser.cpp" | 
| 1115 | > | #line 1116 "MDTreeParser.cpp" | 
| 1116 |  | } | 
| 1117 |  | else { | 
| 1118 | < | if ( _cnt68>=1 ) { goto _loop68; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} | 
| 1118 | > | if ( _cnt78>=1 ) { goto _loop78; } else {throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t);} | 
| 1119 |  | } | 
| 1120 |  |  | 
| 1121 | < | _cnt68++; | 
| 1121 | > | _cnt78++; | 
| 1122 |  | } | 
| 1123 | < | _loop68:; | 
| 1123 | > | _loop78:; | 
| 1124 |  | }  // ( ... )+ | 
| 1125 |  | } | 
| 1126 |  | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 1133 |  | } | 
| 1134 |  |  | 
| 1135 |  | void MDTreeParser::bendstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1136 | < | ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1137 | < | #line 141 "MDTreeParser.g" | 
| 1136 | > | ANTLR_USE_NAMESPACE(antlr)RefAST bendstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1137 | > | #line 148 "MDTreeParser.g" | 
| 1138 |  |  | 
| 1139 |  | vector<int> ivec; | 
| 1140 |  | BendStamp* currBendStamp = static_cast<BendStamp*>(blockStack.top()); | 
| 1141 |  |  | 
| 1142 | < | #line 1040 "MDTreeParser.cpp" | 
| 1142 | > | #line 1143 "MDTreeParser.cpp" | 
| 1143 |  |  | 
| 1144 |  | try {      // for error handling | 
| 1145 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1153 |  | } | 
| 1154 |  | case MEMBERS: | 
| 1155 |  | { | 
| 1156 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t39 = _t; | 
| 1157 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp25_AST_in = _t; | 
| 1156 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t43 = _t; | 
| 1157 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp29_AST_in = _t; | 
| 1158 |  | match(_t,MEMBERS); | 
| 1159 |  | _t = _t->getFirstChild(); | 
| 1160 |  | ivec=inttuple(_t); | 
| 1161 |  | _t = _retTree; | 
| 1162 | < | _t = __t39; | 
| 1162 | > | _t = __t43; | 
| 1163 |  | _t = _t->getNextSibling(); | 
| 1164 | < | #line 147 "MDTreeParser.g" | 
| 1164 | > | #line 154 "MDTreeParser.g" | 
| 1165 |  | currBendStamp->setMembers(ivec); | 
| 1166 | < | #line 1064 "MDTreeParser.cpp" | 
| 1166 | > | #line 1167 "MDTreeParser.cpp" | 
| 1167 |  | break; | 
| 1168 |  | } | 
| 1169 |  | default: | 
| 1181 |  | } | 
| 1182 |  |  | 
| 1183 |  | void MDTreeParser::torsionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1184 | < | ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1185 | < | #line 160 "MDTreeParser.g" | 
| 1184 | > | ANTLR_USE_NAMESPACE(antlr)RefAST torsionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1185 | > | #line 167 "MDTreeParser.g" | 
| 1186 |  |  | 
| 1187 |  | vector<int> ivec; | 
| 1188 |  | TorsionStamp* currTorsionStamp = static_cast<TorsionStamp*>(blockStack.top()); | 
| 1189 |  |  | 
| 1190 | < | #line 1088 "MDTreeParser.cpp" | 
| 1190 | > | #line 1191 "MDTreeParser.cpp" | 
| 1191 |  |  | 
| 1192 |  | try {      // for error handling | 
| 1193 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1201 |  | } | 
| 1202 |  | case MEMBERS: | 
| 1203 |  | { | 
| 1204 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t45 = _t; | 
| 1205 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp26_AST_in = _t; | 
| 1204 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t49 = _t; | 
| 1205 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp30_AST_in = _t; | 
| 1206 |  | match(_t,MEMBERS); | 
| 1207 |  | _t = _t->getFirstChild(); | 
| 1208 |  | ivec=inttuple(_t); | 
| 1209 |  | _t = _retTree; | 
| 1210 | < | _t = __t45; | 
| 1210 | > | _t = __t49; | 
| 1211 |  | _t = _t->getNextSibling(); | 
| 1212 | < | #line 166 "MDTreeParser.g" | 
| 1212 | > | #line 173 "MDTreeParser.g" | 
| 1213 |  | currTorsionStamp->setMembers(ivec); | 
| 1214 | < | #line 1112 "MDTreeParser.cpp" | 
| 1214 | > | #line 1215 "MDTreeParser.cpp" | 
| 1215 |  | break; | 
| 1216 |  | } | 
| 1217 |  | default: | 
| 1228 |  | _retTree = _t; | 
| 1229 |  | } | 
| 1230 |  |  | 
| 1231 | + | void MDTreeParser::inversionstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1232 | + | ANTLR_USE_NAMESPACE(antlr)RefAST inversionstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1233 | + | #line 186 "MDTreeParser.g" | 
| 1234 | + |  | 
| 1235 | + | int icent; | 
| 1236 | + | InversionStamp* currInversionStamp = static_cast<InversionStamp*>(blockStack.top()); | 
| 1237 | + |  | 
| 1238 | + | #line 1239 "MDTreeParser.cpp" | 
| 1239 | + |  | 
| 1240 | + | try {      // for error handling | 
| 1241 | + | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1242 | + | _t = ASTNULL; | 
| 1243 | + | switch ( _t->getType()) { | 
| 1244 | + | case ASSIGNEQUAL: | 
| 1245 | + | { | 
| 1246 | + | assignment(_t); | 
| 1247 | + | _t = _retTree; | 
| 1248 | + | break; | 
| 1249 | + | } | 
| 1250 | + | case CENTER: | 
| 1251 | + | { | 
| 1252 | + | ANTLR_USE_NAMESPACE(antlr)RefAST __t55 = _t; | 
| 1253 | + | ANTLR_USE_NAMESPACE(antlr)RefAST tmp31_AST_in = _t; | 
| 1254 | + | match(_t,CENTER); | 
| 1255 | + | _t = _t->getFirstChild(); | 
| 1256 | + | icent=intConst(_t); | 
| 1257 | + | _t = _retTree; | 
| 1258 | + | _t = __t55; | 
| 1259 | + | _t = _t->getNextSibling(); | 
| 1260 | + | #line 192 "MDTreeParser.g" | 
| 1261 | + | currInversionStamp->setCenter(icent); | 
| 1262 | + | #line 1263 "MDTreeParser.cpp" | 
| 1263 | + | break; | 
| 1264 | + | } | 
| 1265 | + | default: | 
| 1266 | + | { | 
| 1267 | + | throw ANTLR_USE_NAMESPACE(antlr)NoViableAltException(_t); | 
| 1268 | + | } | 
| 1269 | + | } | 
| 1270 | + | } | 
| 1271 | + | catch (ANTLR_USE_NAMESPACE(antlr)RecognitionException& ex) { | 
| 1272 | + | reportError(ex); | 
| 1273 | + | if ( _t != ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1274 | + | _t = _t->getNextSibling(); | 
| 1275 | + | } | 
| 1276 | + | _retTree = _t; | 
| 1277 | + | } | 
| 1278 | + |  | 
| 1279 |  | void MDTreeParser::rigidbodystatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1280 | < | ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1281 | < | #line 183 "MDTreeParser.g" | 
| 1280 | > | ANTLR_USE_NAMESPACE(antlr)RefAST rigidbodystatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1281 | > | #line 209 "MDTreeParser.g" | 
| 1282 |  |  | 
| 1283 |  | vector<int> ivec; | 
| 1284 |  | RigidBodyStamp* currRigidBodyStamp = static_cast<RigidBodyStamp*>(blockStack.top()); | 
| 1285 |  |  | 
| 1286 | < | #line 1136 "MDTreeParser.cpp" | 
| 1286 | > | #line 1287 "MDTreeParser.cpp" | 
| 1287 |  |  | 
| 1288 |  | try {      // for error handling | 
| 1289 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1297 |  | } | 
| 1298 |  | case MEMBERS: | 
| 1299 |  | { | 
| 1300 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t51 = _t; | 
| 1301 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp27_AST_in = _t; | 
| 1300 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t61 = _t; | 
| 1301 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp32_AST_in = _t; | 
| 1302 |  | match(_t,MEMBERS); | 
| 1303 |  | _t = _t->getFirstChild(); | 
| 1304 |  | ivec=inttuple(_t); | 
| 1305 |  | _t = _retTree; | 
| 1306 | < | _t = __t51; | 
| 1306 | > | _t = __t61; | 
| 1307 |  | _t = _t->getNextSibling(); | 
| 1308 | < | #line 189 "MDTreeParser.g" | 
| 1308 | > | #line 215 "MDTreeParser.g" | 
| 1309 |  | currRigidBodyStamp->setMembers(ivec); | 
| 1310 | < | #line 1160 "MDTreeParser.cpp" | 
| 1310 | > | #line 1311 "MDTreeParser.cpp" | 
| 1311 |  | break; | 
| 1312 |  | } | 
| 1313 |  | default: | 
| 1325 |  | } | 
| 1326 |  |  | 
| 1327 |  | void MDTreeParser::cutoffgroupstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1328 | < | ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1329 | < | #line 202 "MDTreeParser.g" | 
| 1328 | > | ANTLR_USE_NAMESPACE(antlr)RefAST cutoffgroupstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1329 | > | #line 228 "MDTreeParser.g" | 
| 1330 |  |  | 
| 1331 |  | vector<int> ivec; | 
| 1332 |  | CutoffGroupStamp* currCutoffGroupStamp = static_cast<CutoffGroupStamp*>(blockStack.top()); | 
| 1333 |  |  | 
| 1334 | < | #line 1184 "MDTreeParser.cpp" | 
| 1334 | > | #line 1335 "MDTreeParser.cpp" | 
| 1335 |  |  | 
| 1336 |  | try {      // for error handling | 
| 1337 |  | if (_t == ANTLR_USE_NAMESPACE(antlr)nullAST ) | 
| 1345 |  | } | 
| 1346 |  | case MEMBERS: | 
| 1347 |  | { | 
| 1348 | < | ANTLR_USE_NAMESPACE(antlr)RefAST __t57 = _t; | 
| 1349 | < | ANTLR_USE_NAMESPACE(antlr)RefAST tmp28_AST_in = _t; | 
| 1348 | > | ANTLR_USE_NAMESPACE(antlr)RefAST __t67 = _t; | 
| 1349 | > | ANTLR_USE_NAMESPACE(antlr)RefAST tmp33_AST_in = _t; | 
| 1350 |  | match(_t,MEMBERS); | 
| 1351 |  | _t = _t->getFirstChild(); | 
| 1352 |  | ivec=inttuple(_t); | 
| 1353 |  | _t = _retTree; | 
| 1354 | < | _t = __t57; | 
| 1354 | > | _t = __t67; | 
| 1355 |  | _t = _t->getNextSibling(); | 
| 1356 | < | #line 208 "MDTreeParser.g" | 
| 1356 | > | #line 234 "MDTreeParser.g" | 
| 1357 |  | currCutoffGroupStamp->setMembers(ivec); | 
| 1358 | < | #line 1208 "MDTreeParser.cpp" | 
| 1358 | > | #line 1359 "MDTreeParser.cpp" | 
| 1359 |  | break; | 
| 1360 |  | } | 
| 1361 |  | default: | 
| 1373 |  | } | 
| 1374 |  |  | 
| 1375 |  | void MDTreeParser::fragmentstatement(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1376 | < | ANTLR_USE_NAMESPACE(antlr)RefAST fragmentstatement_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1376 | > | ANTLR_USE_NAMESPACE(antlr)RefAST fragmentstatement_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1377 |  |  | 
| 1378 |  | try {      // for error handling | 
| 1379 |  | assignment(_t); | 
| 1387 |  | _retTree = _t; | 
| 1388 |  | } | 
| 1389 |  |  | 
| 1390 | < | double  MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1391 | < | #line 248 "MDTreeParser.g" | 
| 1392 | < | double dval; | 
| 1393 | < | #line 1243 "MDTreeParser.cpp" | 
| 1394 | < | ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1390 | > | RealType  MDTreeParser::doubleNumber(ANTLR_USE_NAMESPACE(antlr)RefAST _t) { | 
| 1391 | > | #line 274 "MDTreeParser.g" | 
| 1392 | > | RealType dval; | 
| 1393 | > | #line 1394 "MDTreeParser.cpp" | 
| 1394 | > | ANTLR_USE_NAMESPACE(antlr)RefAST doubleNumber_AST_in = (_t == ANTLR_USE_NAMESPACE(antlr)RefAST(ASTNULL)) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1395 |  | ANTLR_USE_NAMESPACE(antlr)RefAST ic = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 1396 |  | ANTLR_USE_NAMESPACE(antlr)RefAST fc = ANTLR_USE_NAMESPACE(antlr)nullAST; | 
| 1397 |  |  | 
| 1405 |  | ic = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1406 |  | intConst(_t); | 
| 1407 |  | _t = _retTree; | 
| 1408 | < | #line 250 "MDTreeParser.g" | 
| 1409 | < | dval = lexi_cast<double>(ic->getText()); | 
| 1410 | < | #line 1260 "MDTreeParser.cpp" | 
| 1408 | > | #line 276 "MDTreeParser.g" | 
| 1409 | > | dval = lexi_cast<RealType>(ic->getText()); | 
| 1410 | > | #line 1411 "MDTreeParser.cpp" | 
| 1411 |  | break; | 
| 1412 |  | } | 
| 1413 |  | case NUM_FLOAT: | 
| 1416 |  | fc = (_t == ASTNULL) ? ANTLR_USE_NAMESPACE(antlr)nullAST : _t; | 
| 1417 |  | floatConst(_t); | 
| 1418 |  | _t = _retTree; | 
| 1419 | < | #line 251 "MDTreeParser.g" | 
| 1420 | < | dval = lexi_cast<double>(fc->getText()); | 
| 1421 | < | #line 1271 "MDTreeParser.cpp" | 
| 1419 | > | #line 277 "MDTreeParser.g" | 
| 1420 | > | dval = lexi_cast<RealType>(fc->getText()); | 
| 1421 | > | #line 1422 "MDTreeParser.cpp" | 
| 1422 |  | break; | 
| 1423 |  | } | 
| 1424 |  | default: | 
| 1447 |  | "\"component\"", | 
| 1448 |  | "\"molecule\"", | 
| 1449 |  | "\"zconstraint\"", | 
| 1450 | + | "\"restraint\"", | 
| 1451 |  | "\"atom\"", | 
| 1452 |  | "\"bond\"", | 
| 1453 |  | "\"bend\"", | 
| 1454 |  | "\"torsion\"", | 
| 1455 | + | "\"inversion\"", | 
| 1456 |  | "\"rigidBody\"", | 
| 1457 |  | "\"cutoffGroup\"", | 
| 1458 |  | "\"fragment\"", | 
| 1459 |  | "\"members\"", | 
| 1460 | + | "\"center\"", | 
| 1461 |  | "\"position\"", | 
| 1462 |  | "\"orientation\"", | 
| 1463 |  | "ENDBLOCK", | 
| 1497 |  | 0 | 
| 1498 |  | }; | 
| 1499 |  |  | 
| 1500 | < | const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 524400UL, 0UL, 0UL, 0UL }; | 
| 1501 | < | // "component" "molecule" "zconstraint" ASSIGNEQUAL | 
| 1500 | > | const unsigned long MDTreeParser::_tokenSet_0_data_[] = { 4194544UL, 0UL, 0UL, 0UL }; | 
| 1501 | > | // "component" "molecule" "zconstraint" "restraint" ASSIGNEQUAL | 
| 1502 |  | const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_0(_tokenSet_0_data_,4); | 
| 1503 | < | const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 540544UL, 0UL, 0UL, 0UL }; | 
| 1504 | < | // "atom" "bond" "bend" "torsion" "rigidBody" "cutoffGroup" "fragment" | 
| 1505 | < | // ASSIGNEQUAL | 
| 1503 | > | const unsigned long MDTreeParser::_tokenSet_1_data_[] = { 4259584UL, 0UL, 0UL, 0UL }; | 
| 1504 | > | // "atom" "bond" "bend" "torsion" "inversion" "rigidBody" "cutoffGroup" | 
| 1505 | > | // "fragment" ASSIGNEQUAL | 
| 1506 |  | const ANTLR_USE_NAMESPACE(antlr)BitSet MDTreeParser::_tokenSet_1(_tokenSet_1_data_,4); | 
| 1507 |  |  | 
| 1508 |  |  |