| /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
104 ccmeth = 1
222 i_param(4) = ccmeth
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| H A D | wrapper.cpp | 87 int calc_type, nlev, cmeth, ccmeth, fcmeth, chgm; in apbs() local
138 ccmeth = 1 ; in apbs()
240 i_param[3] = ccmeth; in apbs()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
| H A D | mgparm.h | 156 MGparm_CentMeth ccmeth; /**< Coarse grid centering method */ member
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| H A D | mgparm.c | 378 thee->ccmeth = parm->ccmeth; in MGparm_copy()
747 thee->ccmeth = MCM_MOLECULE; in MGparm_parseCGCENT()
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| H A D | nosh.c | 1425 if (elec->mgparm->ccmeth == MCM_MOLECULE) { in NOsh_setupElecCalc()
1941 calcf->mgparm->cmeth = elec->mgparm->ccmeth; in NOsh_setupCalcMGAUTO()
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | mgparm.h | 145 MGparm_CentMeth ccmeth; /**< Coarse grid centering method */ member
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| /dports/science/tinker/tinker/apbs/include/macos/apbs/ |
| H A D | mgparm.h | 145 MGparm_CentMeth ccmeth; /**< Coarse 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
165 ccmeth = 1
363 ccmeth = gtrmi(comlyn, comlen, 'CCME', 1)
487 i_param(4) = ccmeth
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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 | 98 ccmeth 1
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| H A D | apbs-forces.out.save | 98 ccmeth 1
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| H A D | apbs.d9.out.save | 124 ccmeth 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 | 87 int ccmeth; variable
153 …ccmeth", "Coarse grid centering method: 0: Center on a point 1: Center on a molecule", &ccmeth, 1); in config_parser()
189 i_param[3] = ccmeth; 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, &
82 ccmeth = 1
132 i_param(4) = ccmeth
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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, &
68 + ccmeth = 1
151 + i_mgparm(4) = ccmeth
944 +! 4 int ccmeth; : Coarse grid centering method: 0 => center
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