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Searched refs:NOSH_MAXCALC (Results 1 – 17 of 17) sorted by relevance

/dports/science/tinker/tinker/apbs/include/linux/apbs/
H A Droutines.h341 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
342 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
343 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
344 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
363 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
364 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
365 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
366 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
542 Vfetk *fetk[NOSH_MAXCALC]);
603 Vfetk *fetk[NOSH_MAXCALC]);
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H A Dnosh.h74 #define NOSH_MAXCALC 20 macro
176 NOsh_calc *calc[NOSH_MAXCALC]; /**< The array of calculation objects
181 NOsh_calc *elec[NOSH_MAXCALC]; /**< The array of calculation objects
187 NOsh_calc *apol[NOSH_MAXCALC]; /**< The array of calculation objects
200 int elec2calc[NOSH_MAXCALC]; /**< A mapping between ELEC statements which
208 int apol2calc[NOSH_MAXCALC]; /**< (see elec2calc) */
246 char elecname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
248 char apolname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
/dports/science/tinker/tinker/apbs/include/macos/apbs/
H A Droutines.h341 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
342 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
343 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
344 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
363 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
364 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
365 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
366 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
542 Vfetk *fetk[NOSH_MAXCALC]);
603 Vfetk *fetk[NOSH_MAXCALC]);
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H A Dnosh.h74 #define NOSH_MAXCALC 20 macro
176 NOsh_calc *calc[NOSH_MAXCALC]; /**< The array of calculation objects
181 NOsh_calc *elec[NOSH_MAXCALC]; /**< The array of calculation objects
187 NOsh_calc *apol[NOSH_MAXCALC]; /**< The array of calculation objects
200 int elec2calc[NOSH_MAXCALC]; /**< A mapping between ELEC statements which
208 int apol2calc[NOSH_MAXCALC]; /**< (see elec2calc) */
246 char elecname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
248 char apolname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/
H A Droutines.h339 AtomForce *atomForce[NOSH_MAXCALC]);
369 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
370 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
371 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
372 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
391 double totEnergy[NOSH_MAXCALC], double qfEnergy[NOSH_MAXCALC],
392 double qmEnergy[NOSH_MAXCALC], double dielEnergy[NOSH_MAXCALC],
393 int nenergy[NOSH_MAXCALC], double *atomEnergy[NOSH_MAXCALC],
394 int nforce[NOSH_MAXCALC], AtomForce *atomForce[NOSH_MAXCALC]);
570 Vfetk *fetk[NOSH_MAXCALC]);
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H A Dmain.c112 Vfetk *fetk[NOSH_MAXCALC]; in main()
116 void *fetk[NOSH_MAXCALC]; in main()
119 Vpmg *pmg[NOSH_MAXCALC]; in main()
120 Vpmgp *pmgp[NOSH_MAXCALC]; in main()
121 Vpbe *pbe[NOSH_MAXCALC]; in main()
142 double qfEnergy[NOSH_MAXCALC], in main()
143 qmEnergy[NOSH_MAXCALC]; in main()
144 double dielEnergy[NOSH_MAXCALC], in main()
145 totEnergy[NOSH_MAXCALC]; in main()
146 double *atomEnergy[NOSH_MAXCALC]; in main()
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H A Droutines.c1216 Vpbe *pbe[NOSH_MAXCALC], in initMG() argument
1223 Vpmgp *pmgp[NOSH_MAXCALC], in initMG() argument
1224 Vpmg *pmg[NOSH_MAXCALC], in initMG() argument
1462 Vpmgp *pmgp[NOSH_MAXCALC], Vpmg *pmg[NOSH_MAXCALC]) { in killMG() argument
1897 int nforce[NOSH_MAXCALC], in writedataFlat() argument
2982 int nforce[NOSH_MAXCALC], in printForce() argument
3684 Vpbe *pbe[NOSH_MAXCALC], in killFE() argument
3685 Vfetk *fetk[NOSH_MAXCALC], in killFE() argument
3906 Vfetk *fetk[NOSH_MAXCALC] in printFEPARM() argument
4040 Vfetk *fetk[NOSH_MAXCALC]) { in partFE() argument
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/
H A Dapbslib.i351 int forcearray[NOSH_MAXCALC], int calcid) in wrap_forceMG() argument
480 PBEparm *pbeparm, double realCenter[3], Vpbe *pbe[NOSH_MAXCALC],
484 Vpmgp *pmgp[NOSH_MAXCALC], Vpmg *pmg[NOSH_MAXCALC],
486 extern void killMG(NOsh *nosh, Vpbe *pbe[NOSH_MAXCALC],
487 Vpmgp *pmgp[NOSH_MAXCALC], Vpmg *pmg[NOSH_MAXCALC]);
493 extern void killForce(Vmem *mem, NOsh *nosh, int nforce[NOSH_MAXCALC],
494 AtomForce *atomForce[NOSH_MAXCALC]);
497 extern int printForce(Vcom *com, NOsh *nosh, int nforce[NOSH_MAXCALC],
498 AtomForce *atomForce[NOSH_MAXCALC], int i);
500 AtomForce *atomForce[NOSH_MAXCALC], int i);
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H A Dmain.py64 NOSH_MAXCALC = 20 variable
174 nforce = int_array(NOSH_MAXCALC)
175 atomforce = new_atomforcelist(NOSH_MAXCALC)
H A Dnoinput.py105 NOSH_MAXCALC = 20 variable
293 nforce = int_array(NOSH_MAXCALC)
294 atomforce = new_atomforcelist(NOSH_MAXCALC)
H A Dapbslib.c2948 Vpmg *pmg, AtomForce *atomForce[NOSH_MAXCALC], Valist *alist[NOSH_MAXMOL], in wrap_forceMG() argument
2949 int forcearray[NOSH_MAXCALC], int calcid) in wrap_forceMG() argument
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/
H A Dnosh.h87 #define NOSH_MAXCALC 20 macro
197 NOsh_calc *calc[NOSH_MAXCALC]; /**< The array of calculation objects
202 NOsh_calc *elec[NOSH_MAXCALC]; /**< The array of calculation objects
208 NOsh_calc *apol[NOSH_MAXCALC]; /**< The array of calculation objects
221 int elec2calc[NOSH_MAXCALC]; /**< A mapping between ELEC statements which
229 int apol2calc[NOSH_MAXCALC]; /**< (see elec2calc) */
267 char elecname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
269 char apolname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
H A Dnosh.c339 for (i=0; i<NOSH_MAXCALC; i++) { in NOsh_ctor2()
1214 NOSH_MAXCALC); in NOsh_parseELEC()
1340 NOSH_MAXCALC); in NOsh_parseAPOLAR()
1797 NOSH_MAXCALC); in NOsh_setupCalcMGMANUAL()
1901 NOSH_MAXCALC); in NOsh_setupCalcMGAUTO()
2494 NOSH_MAXCALC); in NOsh_setupCalcFEMANUAL()
2598 NOSH_MAXCALC); in NOsh_setupCalcAPOL()
2661 NOSH_MAXCALC); in NOsh_setupCalcBEMMANUAL()
2720 NOSH_MAXCALC); in NOsh_setupCalcGEOFLOWMANUAL()
2771 NOSH_MAXCALC); in NOsh_setupCalcPBAMAUTO()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/
H A Dapbs_driver.h173 double esEnergy[NOSH_MAXCALC],
174 double npEnergy[NOSH_MAXCALC],
228 double totEnergy[NOSH_MAXCALC], /** Array of energies
H A Dapbs_driver.c94 Vfetk *fetk[NOSH_MAXCALC]; in apbsdrv_()
97 void *fetk[NOSH_MAXCALC]; in apbsdrv_()
100 Vpmg *pmg[NOSH_MAXCALC]; in apbsdrv_()
101 Vpmgp *pmgp[NOSH_MAXCALC]; in apbsdrv_()
102 Vpbe *pbe[NOSH_MAXCALC]; in apbsdrv_()
129 double qfEnergy[NOSH_MAXCALC], qmEnergy[NOSH_MAXCALC]; in apbsdrv_()
130 double dielEnergy[NOSH_MAXCALC], totEnergy[NOSH_MAXCALC]; in apbsdrv_()
131 AtomForce *atomForce[NOSH_MAXCALC]; in apbsdrv_()
132 double *atomEnergy[NOSH_MAXCALC]; in apbsdrv_()
133 int nenergy[NOSH_MAXCALC], nforce[NOSH_MAXCALC]; in apbsdrv_()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/
H A Dexample.py26 NOSH_MAXCALC = 20 variable
H A Dapbs.py33 NOSH_MAXCALC = 20 variable