| 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 |
|
FRAGMENT = "fragment"; |
| 40 |
|
MEMBERS = "members"; |
| 41 |
+ |
CENTER = "center"; |
| 42 |
|
POSITION = "position"; |
| 43 |
|
ORIENTATION = "orientation"; |
| 44 |
+ |
FLUCQ = "flucQ"; |
| 45 |
+ |
RNEMD = "RNEMD"; |
| 46 |
|
ENDBLOCK; |
| 47 |
|
} |
| 48 |
|
|
| 44 |
– |
{ |
| 45 |
– |
// Suppport C++-style single-line comments? |
| 46 |
– |
} |
| 49 |
|
|
| 50 |
|
mdfile : (statement)* |
| 51 |
|
; |
| 52 |
|
|
| 53 |
|
statement : assignment |
| 54 |
< |
| componentblock |
| 55 |
< |
| moleculeblock |
| 56 |
< |
| zconstraintblock |
| 57 |
< |
; |
| 58 |
< |
|
| 54 |
> |
| componentblock |
| 55 |
> |
| moleculeblock |
| 56 |
> |
| zconstraintblock |
| 57 |
> |
| restraintblock |
| 58 |
> |
| flucqblock |
| 59 |
> |
| rnemdblock |
| 60 |
> |
; |
| 61 |
> |
|
| 62 |
|
assignment : ID ASSIGNEQUAL^ constant SEMICOLON! |
| 63 |
|
; |
| 64 |
|
|
| 65 |
< |
constant : signedNumber |
| 65 |
> |
constant : intConst |
| 66 |
> |
| floatConst |
| 67 |
|
| ID |
| 68 |
|
| StringLiteral |
| 69 |
|
; |
| 73 |
|
|
| 74 |
|
zconstraintblock : ZCONSTRAINT^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 75 |
|
; |
| 76 |
+ |
|
| 77 |
+ |
restraintblock : RESTRAINT^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 78 |
+ |
; |
| 79 |
+ |
|
| 80 |
+ |
flucqblock : FLUCQ^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 81 |
+ |
; |
| 82 |
+ |
|
| 83 |
+ |
rnemdblock : RNEMD^ LCURLY! (assignment)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 84 |
+ |
; |
| 85 |
|
|
| 86 |
|
moleculeblock : MOLECULE^ LCURLY! (moleculestatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 87 |
|
; |
| 91 |
|
| bondblock |
| 92 |
|
| bendblock |
| 93 |
|
| torsionblock |
| 94 |
+ |
| inversionblock |
| 95 |
|
| rigidbodyblock |
| 96 |
|
| cutoffgroupblock |
| 97 |
|
| fragmentblock |
| 101 |
|
; |
| 102 |
|
|
| 103 |
|
atomstatement : assignment |
| 104 |
< |
| POSITION^ LPAREN! signedNumberTuple RPAREN! SEMICOLON! |
| 105 |
< |
| ORIENTATION^ LPAREN! signedNumberTuple RPAREN! SEMICOLON! |
| 104 |
> |
| POSITION^ LPAREN! doubleNumberTuple RPAREN! SEMICOLON! |
| 105 |
> |
| ORIENTATION^ LPAREN! doubleNumberTuple RPAREN! SEMICOLON! |
| 106 |
|
; |
| 107 |
|
|
| 108 |
|
|
| 127 |
|
| MEMBERS^ LPAREN! inttuple RPAREN! SEMICOLON! |
| 128 |
|
; |
| 129 |
|
|
| 130 |
+ |
inversionblock : INVERSION^ (LBRACKET! intConst! RBRACKET!)? LCURLY!(inversionstatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 131 |
+ |
; |
| 132 |
+ |
|
| 133 |
+ |
inversionstatement : assignment |
| 134 |
+ |
| CENTER^ LPAREN! intConst RPAREN! SEMICOLON! |
| 135 |
+ |
; |
| 136 |
+ |
|
| 137 |
|
rigidbodyblock : RIGIDBODY^ LBRACKET! intConst RBRACKET! LCURLY!(rigidbodystatement)* RCURLY {#RCURLY->setType(ENDBLOCK);} |
| 138 |
|
; |
| 139 |
|
|
| 156 |
|
|
| 157 |
|
|
| 158 |
|
|
| 159 |
< |
signedNumberTuple : signedNumber (COMMA! signedNumber)* |
| 159 |
> |
doubleNumberTuple : doubleNumber (COMMA! doubleNumber)* |
| 160 |
|
; |
| 161 |
|
|
| 162 |
|
inttuple : intConst (COMMA! intConst)* |
| 164 |
|
|
| 165 |
|
protected |
| 166 |
|
intConst |
| 167 |
< |
: OCTALINT | DECIMALINT | HEXADECIMALINT |
| 167 |
> |
: NUM_INT | NUM_LONG |
| 168 |
|
; |
| 169 |
|
|
| 170 |
|
protected |
| 171 |
< |
signedNumber : (PLUS! | MINUS^)? |
| 171 |
> |
doubleNumber : |
| 172 |
|
(intConst | floatConst) |
| 173 |
|
; |
| 174 |
|
|
| 175 |
|
protected |
| 176 |
|
floatConst |
| 177 |
|
: |
| 178 |
< |
FLOATONE | FLOATTWO |
| 178 |
> |
NUM_FLOAT | NUM_DOUBLE |
| 179 |
|
; |
| 180 |
|
|
| 181 |
|
|
| 231 |
|
RBRACKET : ']' ; |
| 232 |
|
LCURLY : '{' ; |
| 233 |
|
RCURLY : '}' ; |
| 211 |
– |
|
| 212 |
– |
PLUS : '+' ; |
| 213 |
– |
MINUS : '-' ; |
| 214 |
– |
|
| 215 |
– |
/* |
| 216 |
– |
EQUAL : "==" ; |
| 217 |
– |
NOTEQUAL : "!=" ; |
| 218 |
– |
LESSTHANOREQUALTO : "<=" ; |
| 219 |
– |
LESSTHAN : "<" ; |
| 220 |
– |
GREATERTHANOREQUALTO : ">=" ; |
| 221 |
– |
GREATERTHAN : ">" ; |
| 234 |
|
|
| 223 |
– |
DIVIDE : '/' ; |
| 224 |
– |
DIVIDEEQUAL : "/=" ; |
| 225 |
– |
PLUS : '+' ; |
| 226 |
– |
PLUSEQUAL : "+=" ; |
| 227 |
– |
PLUSPLUS : "++" ; |
| 228 |
– |
MINUS : '-' ; |
| 229 |
– |
MINUSEQUAL : "-=" ; |
| 230 |
– |
MINUSMINUS : "--" ; |
| 231 |
– |
STAR : '*' ; |
| 232 |
– |
TIMESEQUAL : "*=" ; |
| 233 |
– |
MOD : '%' ; |
| 234 |
– |
MODEQUAL : "%=" ; |
| 235 |
– |
SHIFTRIGHT : ">>" ; |
| 236 |
– |
SHIFTRIGHTEQUAL : ">>=" ; |
| 237 |
– |
SHIFTLEFT : "<<" ; |
| 238 |
– |
SHIFTLEFTEQUAL : "<<=" ; |
| 239 |
– |
|
| 240 |
– |
AND : "&&" ; |
| 241 |
– |
NOT : '!' ; |
| 242 |
– |
OR : "||" ; |
| 243 |
– |
|
| 244 |
– |
AMPERSAND : '&' ; |
| 245 |
– |
BITWISEANDEQUAL : "&=" ; |
| 246 |
– |
TILDE : '~' ; |
| 247 |
– |
BITWISEOR : '|' ; |
| 248 |
– |
BITWISEOREQUAL : "|=" ; |
| 249 |
– |
BITWISEXOR : '^' ; |
| 250 |
– |
BITWISEXOREQUAL : "^=" ; |
| 251 |
– |
*/ |
| 252 |
– |
|
| 253 |
– |
|
| 235 |
|
Whitespace |
| 236 |
|
: |
| 237 |
|
( // whitespace ignored |
| 282 |
|
} |
| 283 |
|
("line")? // this would be for if the directive started "#line" |
| 284 |
|
(Space)+ |
| 285 |
< |
n:Decimal { setLine(oopse::lexi_cast<int>(n->getText()) - 1); } |
| 285 |
> |
n:Decimal { setLine(OpenMD::lexi_cast<int>(n->getText()) - 1); } |
| 286 |
|
(Space)+ |
| 287 |
|
(sl:StringLiteral) {std::string filename = sl->getText().substr(1,sl->getText().length()-2); observer->notify(filename);} |
| 288 |
|
((Space)+ Decimal)* // To support cpp flags (GNU) |
| 381 |
|
) |
| 382 |
|
; |
| 383 |
|
|
| 403 |
– |
// Numeric Constants: |
| 384 |
|
|
| 385 |
|
protected |
| 386 |
+ |
Vocabulary |
| 387 |
+ |
: |
| 388 |
+ |
'\3'..'\377' |
| 389 |
+ |
; |
| 390 |
+ |
|
| 391 |
+ |
|
| 392 |
+ |
ID |
| 393 |
+ |
options {testLiterals = true;} |
| 394 |
+ |
: |
| 395 |
+ |
('a'..'z'|'A'..'Z'|'_') |
| 396 |
+ |
('a'..'z'|'A'..'Z'|'_'|'0'..'9')* |
| 397 |
+ |
; |
| 398 |
+ |
|
| 399 |
+ |
|
| 400 |
+ |
protected |
| 401 |
|
Digit |
| 402 |
|
: |
| 403 |
|
'0'..'9' |
| 409 |
|
('0'..'9')+ |
| 410 |
|
; |
| 411 |
|
|
| 412 |
+ |
// hexadecimal digit (again, note it's protected!) |
| 413 |
|
protected |
| 414 |
< |
LongSuffix |
| 415 |
< |
: 'l' |
| 416 |
< |
| 'L' |
| 421 |
< |
; |
| 414 |
> |
HEX_DIGIT |
| 415 |
> |
: ('0'..'9'|'A'..'F'|'a'..'f') |
| 416 |
> |
; |
| 417 |
|
|
| 423 |
– |
protected |
| 424 |
– |
UnsignedSuffix |
| 425 |
– |
: 'u' |
| 426 |
– |
| 'U' |
| 427 |
– |
; |
| 418 |
|
|
| 419 |
< |
protected |
| 420 |
< |
FloatSuffix |
| 421 |
< |
: 'f' |
| 422 |
< |
| 'F' |
| 423 |
< |
; |
| 419 |
> |
// a numeric literal |
| 420 |
> |
NUM_INT |
| 421 |
> |
{ |
| 422 |
> |
bool isDecimal = false; |
| 423 |
> |
ANTLR_USE_NAMESPACE(antlr)RefToken t = ANTLR_USE_NAMESPACE(antlr)nullToken; |
| 424 |
> |
} |
| 425 |
> |
: ('+' | '-')? |
| 426 |
> |
( |
| 427 |
> |
'.' {_ttype = DOT;} |
| 428 |
> |
( ('0'..'9')+ (EXPONENT)? (f1:FLOAT_SUFFIX {t=f1;})? |
| 429 |
> |
{ |
| 430 |
> |
if ( t && |
| 431 |
> |
(t->getText().find('f') != ANTLR_USE_NAMESPACE(std)string::npos || |
| 432 |
> |
t->getText().find('F') != ANTLR_USE_NAMESPACE(std)string::npos ) ) { |
| 433 |
> |
_ttype = NUM_FLOAT; |
| 434 |
> |
} |
| 435 |
> |
else { |
| 436 |
> |
_ttype = NUM_DOUBLE; // assume double |
| 437 |
> |
} |
| 438 |
> |
} |
| 439 |
> |
)? |
| 440 |
|
|
| 441 |
< |
protected |
| 442 |
< |
Exponent |
| 443 |
< |
: |
| 444 |
< |
('e'|'E'|'d'|'D') ('+'|'-')? (Digit)+ |
| 445 |
< |
; |
| 441 |
> |
| ( '0' {isDecimal = true;} // special case for just '0' |
| 442 |
> |
( ('x'|'X') |
| 443 |
> |
( // hex |
| 444 |
> |
// the 'e'|'E' and float suffix stuff look |
| 445 |
> |
// like hex digits, hence the (...)+ doesn't |
| 446 |
> |
// know when to stop: ambig. ANTLR resolves |
| 447 |
> |
// it correctly by matching immediately. It |
| 448 |
> |
// is therefor ok to hush warning. |
| 449 |
> |
options { |
| 450 |
> |
warnWhenFollowAmbig=false; |
| 451 |
> |
} |
| 452 |
> |
: HEX_DIGIT |
| 453 |
> |
)+ |
| 454 |
> |
| //float or double with leading zero |
| 455 |
> |
(('0'..'9')+ ('.'|EXPONENT|FLOAT_SUFFIX)) => ('0'..'9')+ |
| 456 |
> |
| ('0'..'7')+ // octal |
| 457 |
> |
)? |
| 458 |
> |
| ('1'..'9') ('0'..'9')* {isDecimal=true;} // non-zero decimal |
| 459 |
> |
) |
| 460 |
> |
( ('l'|'L') { _ttype = NUM_LONG; } |
| 461 |
|
|
| 462 |
+ |
// only check to see if it's a float if looks like decimal so far |
| 463 |
+ |
| {isDecimal}? |
| 464 |
+ |
( '.' ('0'..'9')* (EXPONENT)? (f2:FLOAT_SUFFIX {t=f2;})? |
| 465 |
+ |
| EXPONENT (f3:FLOAT_SUFFIX {t=f3;})? |
| 466 |
+ |
| f4:FLOAT_SUFFIX {t=f4;} |
| 467 |
+ |
) |
| 468 |
+ |
{ |
| 469 |
+ |
if ( t && |
| 470 |
+ |
(t->getText().find('f') != ANTLR_USE_NAMESPACE(std)string::npos || |
| 471 |
+ |
t->getText().find('F') != ANTLR_USE_NAMESPACE(std)string::npos ) ) { |
| 472 |
+ |
_ttype = NUM_FLOAT; |
| 473 |
+ |
} |
| 474 |
+ |
else { |
| 475 |
+ |
_ttype = NUM_DOUBLE; // assume double |
| 476 |
+ |
} |
| 477 |
+ |
} |
| 478 |
+ |
)? |
| 479 |
+ |
) |
| 480 |
+ |
; |
| 481 |
+ |
|
| 482 |
+ |
// a couple protected methods to assist in matching floating point numbers |
| 483 |
|
protected |
| 484 |
< |
Vocabulary |
| 485 |
< |
: |
| 486 |
< |
'\3'..'\377' |
| 445 |
< |
; |
| 484 |
> |
EXPONENT |
| 485 |
> |
: ('e'|'E'|'d'|'D') ('+'|'-')? ('0'..'9')+ |
| 486 |
> |
; |
| 487 |
|
|
| 488 |
< |
Number |
| 489 |
< |
: |
| 490 |
< |
( (Digit)+ ('.' | 'e' | 'E' | 'd' | 'D' ) )=> |
| 491 |
< |
(Digit)+ |
| 451 |
< |
( '.' (Digit)* (Exponent)? {_ttype = FLOATONE;} //Zuo 3/12/01 |
| 452 |
< |
| Exponent {_ttype = FLOATTWO;} //Zuo 3/12/01 |
| 453 |
< |
) //{_ttype = DoubleDoubleConst;} |
| 454 |
< |
(FloatSuffix //{_ttype = FloatDoubleConst;} |
| 455 |
< |
|LongSuffix //{_ttype = LongDoubleConst;} |
| 456 |
< |
)? |
| 457 |
< |
| |
| 458 |
< |
'.' {_ttype = DOT;} |
| 459 |
< |
( (Digit)+ (Exponent)? {_ttype = FLOATONE;} //Zuo 3/12/01 |
| 460 |
< |
//{_ttype = DoubleDoubleConst;} |
| 461 |
< |
(FloatSuffix //{_ttype = FloatDoubleConst;} |
| 462 |
< |
|LongSuffix //{_ttype = LongDoubleConst;} |
| 463 |
< |
)? |
| 464 |
< |
)? |
| 465 |
< |
| |
| 466 |
< |
'0' ('0'..'7')* //{_ttype = IntOctalConst;} |
| 467 |
< |
(LongSuffix //{_ttype = LongOctalConst;} |
| 468 |
< |
|UnsignedSuffix //{_ttype = UnsignedOctalConst;} |
| 469 |
< |
)* {_ttype = OCTALINT;} |
| 470 |
< |
| |
| 471 |
< |
'1'..'9' (Digit)* //{_ttype = IntIntConst;} |
| 472 |
< |
(LongSuffix //{_ttype = LongIntConst;} |
| 473 |
< |
|UnsignedSuffix //{_ttype = UnsignedIntConst;} |
| 474 |
< |
)* {_ttype = DECIMALINT;} |
| 475 |
< |
| |
| 476 |
< |
'0' ('x' | 'X') ('a'..'f' | 'A'..'F' | Digit)+ |
| 477 |
< |
//{_ttype = IntHexConst;} |
| 478 |
< |
(LongSuffix //{_ttype = LongHexConst;} |
| 479 |
< |
|UnsignedSuffix //{_ttype = UnsignedHexConst;} |
| 480 |
< |
)* {_ttype = HEXADECIMALINT;} |
| 481 |
< |
; |
| 482 |
< |
|
| 483 |
< |
ID |
| 484 |
< |
options {testLiterals = true;} |
| 485 |
< |
: |
| 486 |
< |
('a'..'z'|'A'..'Z'|'_') |
| 487 |
< |
('a'..'z'|'A'..'Z'|'_'|'0'..'9')* |
| 488 |
< |
; |
| 488 |
> |
protected |
| 489 |
> |
FLOAT_SUFFIX |
| 490 |
> |
: 'f'|'F'|'d'|'D' |
| 491 |
> |
; |