#include <structures.h>
Public Member Functions | |
| AtomSignature () | |
| AtomSignature (const AtomSignature &sig) | |
| AtomSignature & | operator= (const AtomSignature &sig) |
| int | operator== (const AtomSignature &sig) const |
| ~AtomSignature () | |
| void | removeEmptyTupleSigs () |
| void | pack (MOStream *msg) |
| void | unpack (MIStream *msg) |
Public Attributes | |
| int | bondCnt |
| int | angleCnt |
| int | dihedralCnt |
| int | improperCnt |
| int | crosstermCnt |
| TupleSignature * | bondSigs |
| TupleSignature * | angleSigs |
| TupleSignature * | dihedralSigs |
| TupleSignature * | improperSigs |
| TupleSignature * | crosstermSigs |
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Definition at line 310 of file structures.h. 00310 {
00311 bondCnt=angleCnt=dihedralCnt=improperCnt=crosstermCnt=0;
00312 bondSigs = NULL;
00313 angleSigs = NULL;
00314 dihedralSigs = NULL;
00315 improperSigs = NULL;
00316 crosstermSigs = NULL;
00317 }
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Definition at line 318 of file structures.h. References angleCnt, angleSigs, bondCnt, bondSigs, crosstermCnt, crosstermSigs, dihedralCnt, dihedralSigs, improperCnt, and improperSigs. 00318 {
00319 bondSigs = NULL;
00320 angleSigs = NULL;
00321 dihedralSigs = NULL;
00322 improperSigs = NULL;
00323 crosstermSigs = NULL;
00324
00325 bondCnt = sig.bondCnt;
00326 if(bondCnt>0){
00327 bondSigs = new TupleSignature[bondCnt];
00328 for(int i=0; i<bondCnt; i++)
00329 bondSigs[i] = sig.bondSigs[i];
00330 }
00331
00332 angleCnt = sig.angleCnt;
00333 if(angleCnt>0){
00334 angleSigs = new TupleSignature[angleCnt];
00335 for(int i=0; i<angleCnt; i++)
00336 angleSigs[i] = sig.angleSigs[i];
00337 }
00338
00339 dihedralCnt = sig.dihedralCnt;
00340 if(dihedralCnt>0){
00341 dihedralSigs = new TupleSignature[dihedralCnt];
00342 for(int i=0; i<dihedralCnt; i++)
00343 dihedralSigs[i] = sig.dihedralSigs[i];
00344 }
00345
00346 improperCnt = sig.improperCnt;
00347 if(improperCnt>0){
00348 improperSigs = new TupleSignature[improperCnt];
00349 for(int i=0; i<improperCnt; i++)
00350 improperSigs[i] = sig.improperSigs[i];
00351 }
00352
00353 crosstermCnt = sig.crosstermCnt;
00354 if(crosstermCnt>0){
00355 crosstermSigs = new TupleSignature[crosstermCnt];
00356 for(int i=0; i<crosstermCnt; i++)
00357 crosstermSigs[i] = sig.crosstermSigs[i];
00358 }
00359 }
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Definition at line 428 of file structures.h. 00428 {
00429 if(bondSigs) delete[] bondSigs;
00430 if(angleSigs) delete[] angleSigs;
00431 if(dihedralSigs) delete[] dihedralSigs;
00432 if(improperSigs) delete[] improperSigs;
00433 if(crosstermSigs) delete[] crosstermSigs;
00434 }
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Definition at line 360 of file structures.h. References angleCnt, angleSigs, bondCnt, bondSigs, crosstermCnt, crosstermSigs, dihedralCnt, dihedralSigs, improperCnt, and improperSigs. 00360 {
00361 bondCnt = sig.bondCnt;
00362 if(bondSigs) delete [] bondSigs;
00363 if(bondCnt>0){
00364 bondSigs = new TupleSignature[bondCnt];
00365 for(int i=0; i<bondCnt; i++)
00366 bondSigs[i] = sig.bondSigs[i];
00367 }else
00368 bondSigs = NULL;
00369
00370 angleCnt = sig.angleCnt;
00371 if(angleSigs) delete [] angleSigs;
00372 if(angleCnt>0){
00373 angleSigs = new TupleSignature[angleCnt];
00374 for(int i=0; i<angleCnt; i++)
00375 angleSigs[i] = sig.angleSigs[i];
00376 }else
00377 angleSigs = NULL;
00378
00379 dihedralCnt = sig.dihedralCnt;
00380 if(dihedralSigs) delete [] dihedralSigs;
00381 if(dihedralCnt>0){
00382 dihedralSigs = new TupleSignature[dihedralCnt];
00383 for(int i=0; i<dihedralCnt; i++)
00384 dihedralSigs[i] = sig.dihedralSigs[i];
00385 }else
00386 dihedralSigs = NULL;
00387
00388 improperCnt = sig.improperCnt;
00389 if(improperSigs) delete [] improperSigs;
00390 if(improperCnt>0){
00391 improperSigs = new TupleSignature[improperCnt];
00392 for(int i=0; i<improperCnt; i++)
00393 improperSigs[i] = sig.improperSigs[i];
00394 }else
00395 improperSigs = NULL;
00396
00397 crosstermCnt = sig.crosstermCnt;
00398 if(crosstermSigs) delete [] crosstermSigs;
00399 if(crosstermCnt>0){
00400 crosstermSigs = new TupleSignature[crosstermCnt];
00401 for(int i=0; i<crosstermCnt; i++)
00402 crosstermSigs[i] = sig.crosstermSigs[i];
00403 }else
00404 crosstermSigs = NULL;
00405
00406 return *this;
00407 }
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Definition at line 408 of file structures.h. References angleCnt, bondCnt, CMPSIGS, crosstermCnt, dihedralCnt, and improperCnt. 00408 {
00409 if(bondCnt!=sig.bondCnt) return 0;
00410 if(angleCnt!=sig.angleCnt) return 0;
00411 if(dihedralCnt!=sig.dihedralCnt) return 0;
00412 if(improperCnt!=sig.improperCnt) return 0;
00413 if(crosstermCnt!=sig.crosstermCnt) return 0;
00414
00415 #define CMPSIGS(TUPLE) \
00416 for(int i=0; i<sig.TUPLE##Cnt; i++){ \
00417 if(!(TUPLE##Sigs[i]==sig.TUPLE##Sigs[i])) return 0; \
00418 } \
00419
00420 CMPSIGS(bond)
00421 CMPSIGS(angle)
00422 CMPSIGS(dihedral)
00423 CMPSIGS(improper)
00424 CMPSIGS(crossterm)
00425
00426 return 1;
00427 }
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Definition at line 299 of file structures.h. Referenced by AtomSignature(), dumpbench(), AngleElem::getTupleInfo(), operator=(), and operator==(). |
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Definition at line 305 of file structures.h. Referenced by AtomSignature(), dumpbench(), AngleElem::getTupleInfo(), and operator=(). |
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Definition at line 298 of file structures.h. Referenced by AtomSignature(), dumpbench(), ExclElem::getTupleInfo(), BondElem::getTupleInfo(), operator=(), operator==(), and Molecule::print_bonds(). |
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Definition at line 304 of file structures.h. Referenced by AtomSignature(), dumpbench(), ExclElem::getTupleInfo(), BondElem::getTupleInfo(), operator=(), and Molecule::print_bonds(). |
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Definition at line 302 of file structures.h. Referenced by AtomSignature(), CrosstermElem::getTupleInfo(), operator=(), and operator==(). |
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Definition at line 308 of file structures.h. Referenced by AtomSignature(), CrosstermElem::getTupleInfo(), and operator=(). |
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Definition at line 300 of file structures.h. Referenced by AtomSignature(), dumpbench(), DihedralElem::getTupleInfo(), operator=(), and operator==(). |
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Definition at line 306 of file structures.h. Referenced by AtomSignature(), dumpbench(), DihedralElem::getTupleInfo(), and operator=(). |
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Definition at line 301 of file structures.h. Referenced by AtomSignature(), dumpbench(), ImproperElem::getTupleInfo(), operator=(), and operator==(). |
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Definition at line 307 of file structures.h. Referenced by AtomSignature(), dumpbench(), ImproperElem::getTupleInfo(), and operator=(). |
1.3.9.1