| 28 |
|
COMPONENT = "component"; |
| 29 |
|
MOLECULE = "molecule"; |
| 30 |
|
ZCONSTRAINT = "zconstraint"; |
| 31 |
+ |
RESTRAINT = "restraint"; |
| 32 |
|
ATOM = "atom"; |
| 33 |
|
BOND = "bond"; |
| 34 |
|
BEND = "bend"; |
| 35 |
|
TORSION = "torsion"; |
| 36 |
+ |
INVERSION = "inversion"; |
| 37 |
|
RIGIDBODY = "rigidBody"; |
| 38 |
|
CUTOFFGROUP = "cutoffGroup"; |
| 39 |
+ |
CONSTRAINT = "constraint"; |
| 40 |
+ |
DISTANCE = "distance"; |
| 41 |
|
FRAGMENT = "fragment"; |
| 42 |
|
MEMBERS = "members"; |
| 43 |
+ |
CENTER = "center"; |
| 44 |
+ |
SATELLITES = "satellites"; |
| 45 |
|
POSITION = "position"; |
| 46 |
|
ORIENTATION = "orientation"; |
| 47 |
+ |
FLUCQ = "flucQ"; |
| 48 |
+ |
RNEMD = "RNEMD"; |
| 49 |
+ |
MINIMIZER = "minimizer"; |
| 50 |
|
ENDBLOCK; |
| 51 |
|
} |
| 52 |
|
|
| 55 |
|
; |
| 56 |
|
|
| 57 |
|
statement : assignment |
| 58 |
< |
| componentblock |
| 59 |
< |
| moleculeblock |
| 60 |
< |
| zconstraintblock |
| 61 |
< |
; |
| 62 |
< |
|
| 58 |
> |
| componentblock |
| 59 |
> |
| moleculeblock |
| 60 |
> |
| zconstraintblock |
| 61 |
> |
| restraintblock |
| 62 |
> |
| flucqblock |
| 63 |
> |
| rnemdblock |
| 64 |
> |
| minimizerblock |
| 65 |
> |
; |
| 66 |
> |
|
| 67 |
|
assignment : ID ASSIGNEQUAL^ constant SEMICOLON! |
| 68 |
|
; |
| 69 |
|
|
| 70 |
|
constant : intConst |
| 71 |
< |
| floatConst |
| 71 |
> |
| floatConst |
| 72 |
> |
| vectorConst |
| 73 |
|
| ID |
| 74 |
|
| StringLiteral |
| 75 |
|
; |
| 79 |
|
|
| 80 |
|
zconstraintblock : ZCONSTRAINT^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 81 |
|
; |
| 82 |
+ |
|
| 83 |
+ |
restraintblock : RESTRAINT^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 84 |
+ |
; |
| 85 |
+ |
|
| 86 |
+ |
flucqblock : FLUCQ^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 87 |
+ |
; |
| 88 |
+ |
|
| 89 |
+ |
rnemdblock : RNEMD^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 90 |
+ |
; |
| 91 |
+ |
|
| 92 |
+ |
minimizerblock : MINIMIZER^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 93 |
+ |
; |
| 94 |
|
|
| 95 |
|
moleculeblock : MOLECULE^ LCURLY! (moleculestatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 96 |
|
; |
| 100 |
|
| bondblock |
| 101 |
|
| bendblock |
| 102 |
|
| torsionblock |
| 103 |
+ |
| inversionblock |
| 104 |
|
| rigidbodyblock |
| 105 |
|
| cutoffgroupblock |
| 106 |
|
| fragmentblock |
| 107 |
+ |
| constraintblock |
| 108 |
|
; |
| 109 |
|
|
| 110 |
|
atomblock : ATOM^ LBRACKET! intConst RBRACKET! LCURLY! (atomstatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 135 |
|
|
| 136 |
|
torsionstatement : assignment |
| 137 |
|
| MEMBERS^ LPAREN! inttuple RPAREN! SEMICOLON! |
| 138 |
+ |
; |
| 139 |
+ |
|
| 140 |
+ |
inversionblock : INVERSION^ (LBRACKET! intConst! RBRACKET!)? LCURLY!(inversionstatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 141 |
+ |
; |
| 142 |
+ |
|
| 143 |
+ |
inversionstatement : assignment |
| 144 |
+ |
| CENTER^ LPAREN! intConst RPAREN! SEMICOLON! |
| 145 |
+ |
| SATELLITES^ LPAREN! inttuple RPAREN! SEMICOLON! |
| 146 |
|
; |
| 147 |
|
|
| 148 |
|
rigidbodyblock : RIGIDBODY^ LBRACKET! intConst RBRACKET! LCURLY!(rigidbodystatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 165 |
|
fragmentstatement : assignment |
| 166 |
|
; |
| 167 |
|
|
| 168 |
+ |
constraintblock : CONSTRAINT^ (LBRACKET! intConst! RBRACKET!)? LCURLY!(constraintstatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 169 |
+ |
; |
| 170 |
|
|
| 171 |
+ |
constraintstatement : assignment |
| 172 |
+ |
| MEMBERS^ LPAREN! inttuple RPAREN! SEMICOLON! |
| 173 |
+ |
; |
| 174 |
+ |
|
| 175 |
|
|
| 176 |
|
doubleNumberTuple : doubleNumber (COMMA! doubleNumber)* |
| 177 |
|
; |
| 194 |
|
: |
| 195 |
|
NUM_FLOAT | NUM_DOUBLE |
| 196 |
|
; |
| 155 |
– |
|
| 197 |
|
|
| 198 |
+ |
protected |
| 199 |
+ |
vectorConst |
| 200 |
+ |
: |
| 201 |
+ |
LPAREN^ doubleNumber COMMA doubleNumber COMMA doubleNumber RPAREN |
| 202 |
+ |
; |
| 203 |
|
|
| 204 |
|
class MDLexer extends Lexer; |
| 205 |
|
|
| 303 |
|
} |
| 304 |
|
("line")? // this would be for if the directive started "#line" |
| 305 |
|
(Space)+ |
| 306 |
< |
n:Decimal { setLine(oopse::lexi_cast<int>(n->getText()) - 1); } |
| 306 |
> |
n:Decimal { setLine(OpenMD::lexi_cast<int>(n->getText()) - 1); } |
| 307 |
|
(Space)+ |
| 308 |
|
(sl:StringLiteral) {std::string filename = sl->getText().substr(1,sl->getText().length()-2); observer->notify(filename);} |
| 309 |
|
((Space)+ Decimal)* // To support cpp flags (GNU) |