35 |
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; |
36 |
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|
37 |
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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 |
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; |
49 |
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|
50 |
|
constant [ANTLR_USE_NAMESPACE(antlr)RefAST id] |
51 |
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{ |
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 |
> |
|