| 4 |
|
#include "io/Globals.hpp" |
| 5 |
|
#include "utils/StringUtils.hpp" |
| 6 |
|
using namespace std; |
| 7 |
< |
using namespace oopse; |
| 7 |
> |
using namespace OpenMD; |
| 8 |
|
} |
| 9 |
|
options |
| 10 |
|
{ |
| 15 |
|
|
| 16 |
|
options |
| 17 |
|
{ |
| 18 |
< |
k = 3; |
| 18 |
> |
k = 1; |
| 19 |
|
importVocab = MD; |
| 20 |
|
} |
| 21 |
|
{ |
| 38 |
|
| componentblock |
| 39 |
|
| moleculeblock |
| 40 |
|
| zconstraintblock |
| 41 |
+ |
| restraintblock |
| 42 |
|
; |
| 43 |
|
|
| 44 |
|
|
| 45 |
|
assignment : #(ASSIGNEQUAL id:ID constant[#id]) //{blockStack.top()->assign(#ID->getText(),);} |
| 46 |
|
; |
| 47 |
|
|
| 48 |
< |
constant [ANTLR_USE_NAMESPACE(antlr)RefAST id] |
| 49 |
< |
: signedIntOrFloat[#id] |
| 48 |
> |
constant [ANTLR_USE_NAMESPACE(antlr)RefAST id] |
| 49 |
> |
{ |
| 50 |
> |
int ival; |
| 51 |
> |
RealType dval; |
| 52 |
> |
} |
| 53 |
> |
: ival=intConst {blockStack.top()->assign(id->getText(), ival);} |
| 54 |
> |
| dval=floatConst {blockStack.top()->assign(id->getText(), dval);} |
| 55 |
|
| str1:ID {blockStack.top()->assign(id->getText(), str1->getText());} |
| 56 |
|
| str2:StringLiteral { std::string s = str2->getText(); |
| 57 |
|
s = s.substr(1, s.length()-2); |
| 59 |
|
} |
| 60 |
|
; |
| 61 |
|
|
| 56 |
– |
signedIntOrFloat [ANTLR_USE_NAMESPACE(antlr)RefAST id] |
| 57 |
– |
{ |
| 58 |
– |
int ival; |
| 59 |
– |
double dval; |
| 60 |
– |
} |
| 61 |
– |
: #(MINUS (icMinus:intConst {ival = lexi_cast<int>(icMinus->getText()); ival = -ival; blockStack.top()->assign(id->getText(), ival);} |
| 62 |
– |
| fcMinus:floatConst) {dval = lexi_cast<double>(fcMinus->getText());dval = -dval; blockStack.top()->assign(id->getText(), dval);} |
| 63 |
– |
) |
| 64 |
– |
| (ic:intConst {ival = lexi_cast<int>(ic->getText()); blockStack.top()->assign(id->getText(), ival);} |
| 65 |
– |
| fc:floatConst {dval = lexi_cast<double>(fc->getText()); blockStack.top()->assign(id->getText(), dval);} |
| 66 |
– |
) |
| 67 |
– |
; |
| 62 |
|
|
| 63 |
|
componentblock : #(COMPONENT {Component* currComponet = new Component(); blockStack.push(currComponet);} |
| 64 |
|
(assignment)* |
| 69 |
|
(assignment)* |
| 70 |
|
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp);} |
| 71 |
|
; |
| 72 |
+ |
|
| 73 |
+ |
restraintblock : #(RESTRAINT {RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp);} |
| 74 |
+ |
(assignment)* |
| 75 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp);} |
| 76 |
+ |
; |
| 77 |
|
|
| 78 |
|
moleculeblock : #(MOLECULE {MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);} |
| 79 |
|
(moleculestatement)* |
| 85 |
|
| bondblock |
| 86 |
|
| bendblock |
| 87 |
|
| torsionblock |
| 88 |
+ |
| inversionblock |
| 89 |
|
| rigidbodyblock |
| 90 |
|
| cutoffgroupblock |
| 91 |
|
| fragmentblock |
| 107 |
|
|
| 108 |
|
atomstatement |
| 109 |
|
{ |
| 110 |
< |
vector<double> dvec; |
| 110 |
> |
vector<RealType> dvec; |
| 111 |
|
AtomStamp* currAtomStamp = static_cast<AtomStamp*>(blockStack.top()); |
| 112 |
|
|
| 113 |
|
} |
| 114 |
|
: assignment |
| 115 |
< |
| #(POSITION dvec=signedNumberTuple) {currAtomStamp->setPosition(dvec);} |
| 116 |
< |
| #(ORIENTATION dvec=signedNumberTuple) {currAtomStamp->setOrientation(dvec);} |
| 115 |
> |
| #(POSITION dvec=doubleNumberTuple) {currAtomStamp->setPosition(dvec);} |
| 116 |
> |
| #(ORIENTATION dvec=doubleNumberTuple) {currAtomStamp->setOrientation(dvec);} |
| 117 |
|
; |
| 118 |
|
|
| 119 |
|
|
| 171 |
|
} |
| 172 |
|
: assignment |
| 173 |
|
| #(MEMBERS ivec=inttuple) {currTorsionStamp->setMembers(ivec);} |
| 174 |
+ |
; |
| 175 |
+ |
|
| 176 |
+ |
inversionblock : #(INVERSION {InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp);} |
| 177 |
+ |
(inversionstatement)* |
| 178 |
+ |
ENDBLOCK ) { |
| 179 |
+ |
blockStack.top()->validate(); |
| 180 |
+ |
blockStack.pop(); |
| 181 |
+ |
MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); |
| 182 |
+ |
currMoleculeStamp->addInversionStamp(currInversionStamp); |
| 183 |
+ |
} |
| 184 |
+ |
; |
| 185 |
+ |
|
| 186 |
+ |
inversionstatement |
| 187 |
+ |
{ |
| 188 |
+ |
int icent; |
| 189 |
+ |
InversionStamp* currInversionStamp = static_cast<InversionStamp*>(blockStack.top()); |
| 190 |
+ |
} |
| 191 |
+ |
: assignment |
| 192 |
+ |
| #(CENTER icent=intConst) {currInversionStamp->setCenter(icent);} |
| 193 |
|
; |
| 194 |
|
|
| 195 |
|
rigidbodyblock |
| 250 |
|
|
| 251 |
|
|
| 252 |
|
|
| 253 |
< |
signedNumberTuple returns [vector<double> dvec] |
| 253 |
> |
doubleNumberTuple returns [vector<RealType> dvec] |
| 254 |
|
{ |
| 255 |
< |
double dval; |
| 255 |
> |
RealType dval; |
| 256 |
|
} |
| 257 |
< |
: (dval=signedNumber {dvec.push_back(dval);})+ |
| 257 |
> |
: (dval=doubleNumber {dvec.push_back(dval);})+ |
| 258 |
|
; |
| 259 |
|
|
| 260 |
|
inttuple returns [vector<int> ivec] |
| 266 |
|
|
| 267 |
|
protected |
| 268 |
|
intConst returns [int ival] |
| 269 |
< |
: oival:OCTALINT {ival = lexi_cast<int>(oival->getText());} |
| 270 |
< |
| dival:DECIMALINT {ival = lexi_cast<int>(dival->getText());} |
| 252 |
< |
| hival:HEXADECIMALINT {ival = lexi_cast<int>(hival->getText());} |
| 269 |
> |
: i1:NUM_INT {ival = lexi_cast<int>(i1->getText());} |
| 270 |
> |
| i2:NUM_LONG {ival = lexi_cast<int>(i2->getText());} |
| 271 |
|
; |
| 272 |
|
|
| 273 |
|
protected |
| 274 |
< |
signedNumber returns [double dval] |
| 275 |
< |
: #(MINUS (icMinus:intConst {dval = lexi_cast<double>(icMinus->getText()); dval = -dval;} |
| 276 |
< |
| fcMinus:floatConst) {dval = lexi_cast<double>(fcMinus->getText());dval = -dval;} |
| 277 |
< |
) |
| 278 |
< |
| (ic:intConst {dval = lexi_cast<double>(ic->getText());} |
| 261 |
< |
| fc:floatConst {dval = lexi_cast<double>(fc->getText());} |
| 262 |
< |
) |
| 274 |
> |
doubleNumber returns [RealType dval] |
| 275 |
> |
: |
| 276 |
> |
ic:intConst {dval = lexi_cast<RealType>(ic->getText());} |
| 277 |
> |
| fc:floatConst {dval = lexi_cast<RealType>(fc->getText());} |
| 278 |
> |
|
| 279 |
|
; |
| 280 |
|
|
| 281 |
|
protected |
| 282 |
< |
floatConst returns [double dval] |
| 283 |
< |
: d1:FLOATONE {dval = lexi_cast<double>(d1->getText());} |
| 284 |
< |
| d2:FLOATTWO {dval = lexi_cast<double>(d2->getText());} |
| 282 |
> |
floatConst returns [RealType dval] |
| 283 |
> |
: d1:NUM_FLOAT {dval = lexi_cast<RealType>(d1->getText());} |
| 284 |
> |
| d2:NUM_DOUBLE {dval = lexi_cast<RealType>(d2->getText());} |
| 285 |
|
; |
| 286 |
< |
|
| 286 |
> |
|