/dports/science/tinker/tinker/apbs/include/linux/apbs/ |
H A D | routines.h | 341 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]); [all …]
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H A D | nosh.h | 74 #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
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/dports/science/tinker/tinker/apbs/include/macos/apbs/ |
H A D | routines.h | 341 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]); [all …]
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H A D | nosh.h | 74 #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
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/ |
H A D | routines.h | 339 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]); [all …]
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H A D | main.c | 112 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() [all …]
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H A D | routines.c | 1216 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 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/ |
H A D | apbslib.i | 351 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); [all …]
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H A D | main.py | 64 NOSH_MAXCALC = 20 variable 174 nforce = int_array(NOSH_MAXCALC) 175 atomforce = new_atomforcelist(NOSH_MAXCALC)
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H A D | noinput.py | 105 NOSH_MAXCALC = 20 variable 293 nforce = int_array(NOSH_MAXCALC) 294 atomforce = new_atomforcelist(NOSH_MAXCALC)
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H A D | apbslib.c | 2948 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
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
H A D | nosh.h | 87 #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
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H A D | nosh.c | 339 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() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/ |
H A D | apbs_driver.h | 173 double esEnergy[NOSH_MAXCALC], 174 double npEnergy[NOSH_MAXCALC], 228 double totEnergy[NOSH_MAXCALC], /** Array of energies
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H A D | apbs_driver.c | 94 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_() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/ |
H A D | example.py | 26 NOSH_MAXCALC = 20 variable
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H A D | apbs.py | 33 NOSH_MAXCALC = 20 variable
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