| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/ |
| H A D | wrapper.f | 44 integer calc_type, nlev, cmeth, ccmeth, fcmeth, chgm variable
52 + cmeth, ccmeth, fcmeth, ionq, ionc, ionrr, local
105 fcmeth = 1
223 i_param(5) = fcmeth
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| H A D | wrapper.cpp | 87 int calc_type, nlev, cmeth, ccmeth, fcmeth, chgm; in apbs() local
139 fcmeth = 1 ; in apbs()
241 i_param[4] = fcmeth; in apbs()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
| H A D | mgparm.h | 162 MGparm_CentMeth fcmeth; /**< Fine grid centering method */ member
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| H A D | mgparm.c | 382 thee->fcmeth = parm->fcmeth; in MGparm_copy()
799 thee->fcmeth = MCM_MOLECULE; in MGparm_parseFGCENT()
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| H A D | nosh.c | 1416 if (elec->mgparm->fcmeth == MCM_MOLECULE) { in NOsh_setupElecCalc()
1947 calcf->mgparm->cmeth = elec->mgparm->fcmeth; in NOsh_setupCalcMGAUTO()
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | mgparm.h | 151 MGparm_CentMeth fcmeth; /**< Fine grid centering method */ member
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| /dports/science/tinker/tinker/apbs/include/macos/apbs/ |
| H A D | mgparm.h | 151 MGparm_CentMeth fcmeth; /**< Fine grid centering method */ member
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/ |
| H A D | apbs.f | 53 INTEGER*4 calc_type, nlev, cmeth, ccmeth, fcmeth, chgm
166 fcmeth = 1
364 fcmeth = gtrmi(comlyn, comlen, 'FCME', 1)
488 i_param(5) = fcmeth
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/test/save/ |
| H A D | apbs-forces-tot.out.save | 99 fcmeth 1
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| H A D | apbs-forces.out.save | 99 fcmeth 1
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| H A D | apbs.d9.out.save | 125 fcmeth 1
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/ |
| H A D | GlobalMasterAPBS.C | 89 int fcmeth; variable
155 … "fcmeth", "Fine grid centering method: 0: Center on a point 1: Center on a molecule", &fcmeth, 1); in config_parser()
190 i_param[4] = fcmeth; in check_config()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/ |
| H A D | apbs.f90 | 26 INTEGER :: calc_type, nlev, cmeth, ccmeth, fcmeth, chgm local
35 cmeth, ccmeth, fcmeth, ionq, ionc, ionrr, &
83 fcmeth = 1
133 i_param(5) = fcmeth
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/patches/ |
| H A D | amber10_sander.patch | 29 + INTEGER :: calc_type, nlev, cmeth, ccmeth, fcmeth, chgm
38 + cmeth, ccmeth, fcmeth, ionq, ionc, ionrr, &
69 + fcmeth = 1
152 + i_mgparm(5) = fcmeth
946 +! 5 int fcmeth; : Fine grid centering method: 0 => center on
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