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Searched refs:atomForce (Results 1 – 11 of 11) sorted by relevance

/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/
H A Dapbs_driver.c160 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 …]
H A Dapbs_driver.h214 AtomForce **atomForce,
/dports/science/tinker/tinker/apbs/include/linux/apbs/
H A Droutines.h300 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 */
/dports/science/tinker/tinker/apbs/include/macos/apbs/
H A Droutines.h300 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 */
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/
H A Droutines.h328 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]);
H A Droutines.c1736 *((*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 …]
H A Dmain.c147 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()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/
H A Dapbslib.i350 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);
H A Dapbslib_wrap.doc415 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)
H A Dmain.py311 printElecForce(com, nosh, nforce, atomForce, iprint)
315 printApolForce(com, nosh, nforce, atomForce, iprint)
H A Dapbslib.c2948 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()