| 35 |
|
; |
| 36 |
|
|
| 37 |
|
statement : assignment |
| 38 |
< |
| componentblock |
| 39 |
< |
| moleculeblock |
| 40 |
< |
| zconstraintblock |
| 41 |
< |
| restraintblock |
| 42 |
< |
; |
| 38 |
> |
| componentblock |
| 39 |
> |
| moleculeblock |
| 40 |
> |
| zconstraintblock |
| 41 |
> |
| restraintblock |
| 42 |
> |
| flucqblock |
| 43 |
> |
| rnemdblock |
| 44 |
> |
| minimizerblock |
| 45 |
> |
; |
| 46 |
|
|
| 44 |
– |
|
| 47 |
|
assignment : #(ASSIGNEQUAL id:ID constant[#id]) //{blockStack.top()->assign(#ID->getText(),);} |
| 48 |
|
; |
| 49 |
|
|
| 50 |
|
constant [ANTLR_USE_NAMESPACE(antlr)RefAST id] |
| 51 |
|
{ |
| 52 |
< |
int ival; |
| 53 |
< |
RealType dval; |
| 52 |
> |
int ival; |
| 53 |
> |
RealType dval, x, y, z; |
| 54 |
> |
Vector3d dvec; |
| 55 |
|
} |
| 56 |
< |
: ival=intConst {blockStack.top()->assign(id->getText(), ival);} |
| 57 |
< |
| dval=floatConst {blockStack.top()->assign(id->getText(), dval);} |
| 58 |
< |
| str1:ID {blockStack.top()->assign(id->getText(), str1->getText());} |
| 59 |
< |
| str2:StringLiteral { std::string s = str2->getText(); |
| 60 |
< |
s = s.substr(1, s.length()-2); |
| 61 |
< |
blockStack.top()->assign(id->getText(),s); |
| 62 |
< |
} |
| 63 |
< |
; |
| 56 |
> |
: ival=intConst {blockStack.top()->assign(id->getText(), ival);} |
| 57 |
> |
| dval=floatConst {blockStack.top()->assign(id->getText(), dval);} |
| 58 |
> |
| #(LPAREN x=doubleNumber COMMA y=doubleNumber COMMA z=doubleNumber RPAREN) |
| 59 |
> |
{ dvec.x() = x; |
| 60 |
> |
dvec.y() = y; |
| 61 |
> |
dvec.z() = z; |
| 62 |
> |
blockStack.top()->assign(id->getText(), dvec); |
| 63 |
> |
} |
| 64 |
> |
| str1:ID {blockStack.top()->assign(id->getText(), str1->getText());} |
| 65 |
> |
| str2:StringLiteral {std::string s = str2->getText(); |
| 66 |
> |
s = s.substr(1, s.length()-2); |
| 67 |
> |
blockStack.top()->assign(id->getText(),s); |
| 68 |
> |
} |
| 69 |
> |
; |
| 70 |
|
|
| 71 |
|
|
| 72 |
|
componentblock : #(COMPONENT {Component* currComponet = new Component(); blockStack.push(currComponet);} |
| 84 |
|
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp);} |
| 85 |
|
; |
| 86 |
|
|
| 87 |
+ |
flucqblock : #(FLUCQ {FluctuatingChargeParameters* flucQpars = new FluctuatingChargeParameters(); blockStack.push(flucQpars);} |
| 88 |
+ |
(assignment)* |
| 89 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addFluctuatingChargeParameters(flucQpars);} |
| 90 |
+ |
; |
| 91 |
+ |
|
| 92 |
+ |
rnemdblock : #(RNEMD {RNEMDParameters* rnemdPars = new RNEMDParameters(); blockStack.push(rnemdPars);} |
| 93 |
+ |
(assignment)* |
| 94 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRNEMDParameters(rnemdPars);} |
| 95 |
+ |
; |
| 96 |
+ |
|
| 97 |
+ |
minimizerblock : #(MINIMIZER {MinimizerParameters* minimizerPars = new MinimizerParameters(); blockStack.push(minimizerPars);} |
| 98 |
+ |
(assignment)* |
| 99 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addMinimizerParameters(minimizerPars);} |
| 100 |
+ |
; |
| 101 |
+ |
|
| 102 |
+ |
|
| 103 |
|
moleculeblock : #(MOLECULE {MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);} |
| 104 |
|
(moleculestatement)* |
| 105 |
|
ENDBLOCK ) {blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp);} |
| 271 |
|
; |
| 272 |
|
|
| 273 |
|
fragmentstatement : assignment |
| 274 |
< |
; |
| 274 |
> |
; |
| 275 |
|
|
| 276 |
|
|
| 277 |
|
|
| 278 |
< |
doubleNumberTuple returns [vector<RealType> dvec] |
| 278 |
> |
doubleNumberTuple returns [vector<RealType> dvec] |
| 279 |
|
{ |
| 280 |
< |
RealType dval; |
| 281 |
< |
} |
| 282 |
< |
: (dval=doubleNumber {dvec.push_back(dval);})+ |
| 283 |
< |
; |
| 284 |
< |
|
| 285 |
< |
inttuple returns [vector<int> ivec] |
| 280 |
> |
RealType dval; |
| 281 |
> |
} |
| 282 |
> |
: (dval=doubleNumber {dvec.push_back(dval);})+ |
| 283 |
> |
; |
| 284 |
> |
|
| 285 |
> |
|
| 286 |
> |
inttuple returns [vector<int> ivec] |
| 287 |
|
{ |
| 288 |
< |
int ival; |
| 288 |
> |
int ival; |
| 289 |
|
} |
| 290 |
< |
: (ival=intConst {ivec.push_back(ival);})+ |
| 291 |
< |
; |
| 290 |
> |
: (ival=intConst {ivec.push_back(ival);})+ |
| 291 |
> |
; |
| 292 |
|
|
| 293 |
|
protected |
| 294 |
|
intConst returns [int ival] |
| 295 |
< |
: i1:NUM_INT {ival = lexi_cast<int>(i1->getText());} |
| 296 |
< |
| i2:NUM_LONG {ival = lexi_cast<int>(i2->getText());} |
| 297 |
< |
; |
| 295 |
> |
: i1:NUM_INT {ival = lexi_cast<int>(i1->getText());} |
| 296 |
> |
| i2:NUM_LONG {ival = lexi_cast<int>(i2->getText());} |
| 297 |
> |
; |
| 298 |
|
|
| 299 |
|
protected |
| 300 |
< |
doubleNumber returns [RealType dval] |
| 301 |
< |
: |
| 302 |
< |
ic:intConst {dval = lexi_cast<RealType>(ic->getText());} |
| 303 |
< |
| fc:floatConst {dval = lexi_cast<RealType>(fc->getText());} |
| 278 |
< |
|
| 279 |
< |
; |
| 300 |
> |
doubleNumber returns [RealType dval] |
| 301 |
> |
: ic:intConst {dval = lexi_cast<RealType>(ic->getText());} |
| 302 |
> |
| fc:floatConst {dval = lexi_cast<RealType>(fc->getText());} |
| 303 |
> |
; |
| 304 |
|
|
| 305 |
|
protected |
| 306 |
|
floatConst returns [RealType dval] |
| 307 |
< |
: d1:NUM_FLOAT {dval = lexi_cast<RealType>(d1->getText());} |
| 308 |
< |
| d2:NUM_DOUBLE {dval = lexi_cast<RealType>(d2->getText());} |
| 309 |
< |
; |
| 310 |
< |
|
| 307 |
> |
: d1:NUM_FLOAT {dval = lexi_cast<RealType>(d1->getText());} |
| 308 |
> |
| d2:NUM_DOUBLE {dval = lexi_cast<RealType>(d2->getText());} |
| 309 |
> |
; |
| 310 |
> |
|