/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/ |
H A D | apbs_driver.c | 160 atomForce[i] = VNULL; in apbsdrv_() 390 &(atomForce[i]), alist); in apbsdrv_() 409 atomForce[i][0].qfForce[0]; in apbsdrv_() 411 atomForce[i][0].qfForce[1]; in apbsdrv_() 413 atomForce[i][0].qfForce[2]; in apbsdrv_() 416 atomForce[i][0].ibForce[0]; in apbsdrv_() 418 atomForce[i][0].ibForce[1]; in apbsdrv_() 420 atomForce[i][0].ibForce[2]; in apbsdrv_() 423 atomForce[i][0].dbForce[0]; in apbsdrv_() 425 atomForce[i][0].dbForce[1]; in apbsdrv_() [all …]
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H A D | apbs_driver.h | 214 AtomForce **atomForce,
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/dports/science/tinker/tinker/apbs/include/linux/apbs/ |
H A D | routines.h | 300 Vpmg *pmg, int *nforce, AtomForce **atomForce, Valist *alist[NOSH_MAXMOL]); 311 AtomForce *atomForce[NOSH_MAXCALC]); 344 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 366 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 446 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 459 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 472 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 508 AtomForce **atomForce, /**< Object for storing atom 525 AtomForce **atomForce, /**< Atom force storage object */
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/dports/science/tinker/tinker/apbs/include/macos/apbs/ |
H A D | routines.h | 300 Vpmg *pmg, int *nforce, AtomForce **atomForce, Valist *alist[NOSH_MAXMOL]); 311 AtomForce *atomForce[NOSH_MAXCALC]); 344 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 366 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 446 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 459 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 472 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 508 AtomForce **atomForce, /**< Object for storing atom 525 AtomForce **atomForce, /**< Atom force storage object */
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/ |
H A D | routines.h | 328 Vpmg *pmg, int *nforce, AtomForce **atomForce, Valist *alist[NOSH_MAXMOL]); 339 AtomForce *atomForce[NOSH_MAXCALC]); 372 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 394 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]); 474 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 487 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 500 AtomForce *atomForce[NOSH_MAXCALC], /** Array of force structures */ 536 AtomForce **atomForce, /**< Object for storing atom 553 AtomForce **atomForce, /**< Atom force storage object */ 789 int *nforce, AtomForce **atomForce, Valist *alist[NOSH_MAXMOL]);
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H A D | routines.c | 1736 *((*atomForce)[j].qfForce[0]+(*atomForce)[j].ibForce[0]+ in forceMG() 1739 *((*atomForce)[j].qfForce[1]+(*atomForce)[j].ibForce[1]+ in forceMG() 1742 *((*atomForce)[j].qfForce[2]+(*atomForce)[j].ibForce[2]+ in forceMG() 3060 aforce = atomForce[calcid]; in printForce() 3091 aforce = atomForce[calcid]; in printForce() 3303 aforce = atomForce[calcid]; in printElecForce() 3334 aforce = atomForce[calcid]; in printElecForce() 3548 aforce = atomForce[calcid]; in printApolForce() 3573 aforce = atomForce[calcid]; in printApolForce() 4786 if(*atomForce != VNULL){ in forceAPOL() [all …]
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H A D | main.c | 147 AtomForce *atomForce[NOSH_MAXCALC]; /* Stores forces from various calculations. */ in main() local 263 atomForce[i] = VNULL; in main() 505 &(atomForce[i]), alist); in main() 645 rc = initAPOL(nosh, mem, param, apolparm, &(nforce[i]), &(atomForce[i]), in main() 699 &(atomForce[i]), alist); in main() 858 printForce(com, nosh, nforce, atomForce, i); in main() 862 printElecForce(com, nosh, nforce, atomForce, i); in main() 866 printApolForce(com, nosh, nforce, atomForce, i); in main() 879 dielEnergy, nenergy, atomEnergy, nforce, atomForce); in main() 893 killForce(mem, nosh, nforce, atomForce); in main()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/ |
H A D | apbslib.i | 350 Vpmg *pmg, AtomForce *atomForce[NOSH_MAXCALC], Valist *alist[NOSH_MAXMOL], in wrap_forceMG() 356 forceMG(mem, nosh, pbeparm, mgparm, pmg, nforce, atomForce, alist); in wrap_forceMG() 427 PyObject *getForces(AtomForce **atomForce, Valist *alist){ in getForces() argument 450 PyList_SetItem(qfholder, j, PyFloat_FromDouble(atomForce[0][i].qfForce[j])); in getForces() 451 PyList_SetItem(dbholder, j, PyFloat_FromDouble(atomForce[0][i].dbForce[j])); in getForces() 452 PyList_SetItem(ibholder, j, PyFloat_FromDouble(atomForce[0][i].ibForce[j])); in getForces() 494 AtomForce *atomForce[NOSH_MAXCALC]); 498 AtomForce *atomForce[NOSH_MAXCALC], int i); 500 AtomForce *atomForce[NOSH_MAXCALC], int i); 502 AtomForce *atomForce[NOSH_MAXCALC], int i);
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H A D | apbslib_wrap.doc | 415 forceMG(mem,nosh,pbeparm,mgparm,pmg,nforce,atomForce,alist) 417 killForce(mem,nosh,nforce,atomForce) 423 printForce(com,nosh,nforce,atomForce,i) 439 getForces(atomForce,alist)
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H A D | main.py | 311 printElecForce(com, nosh, nforce, atomForce, iprint) 315 printApolForce(com, nosh, nforce, atomForce, iprint)
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H A D | apbslib.c | 2948 Vpmg *pmg, AtomForce *atomForce[NOSH_MAXCALC], Valist *alist[NOSH_MAXMOL], in wrap_forceMG() 2954 forceMG(mem, nosh, pbeparm, mgparm, pmg, nforce, atomForce, alist); in wrap_forceMG() 3025 PyObject *getForces(AtomForce **atomForce, Valist *alist){ in getForces() argument 3048 PyList_SetItem(qfholder, j, PyFloat_FromDouble(atomForce[0][i].qfForce[j])); in getForces() 3049 PyList_SetItem(dbholder, j, PyFloat_FromDouble(atomForce[0][i].dbForce[j])); in getForces() 3050 PyList_SetItem(ibholder, j, PyFloat_FromDouble(atomForce[0][i].ibForce[j])); in getForces()
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