| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/ |
| H A D | ofrac.rst | 3 ofrac chapter
11 ofrac {frac}
16 …e change in energies and visual artifacts in isocontours as a function of ofrac values for a small…
18 .. list-table:: Sensitivity of 2PHK:B solvation energy calculations to ofrac values.
22 * - ``ofrac`` value
59 In general, larger <code>ofrac</code> values will reduce the parallel efficiency but will improve t…
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| H A D | mg-para.rst | 31 ofrac
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| H A D | pdime.rst | 16 …main in a Cartesian fashion with a specified amount of overlap (see :ref:`ofrac`) between each pro…
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/vgrid/ |
| H A D | mergedx.py | 62 ofrac = [0,0,0]
79 ofrac[0] = float(words[1])
80 ofrac[1] = float(words[1])
81 ofrac[2] = float(words[1])
97 if pdime[0] == 1: ofrac[0] = 0
98 if pdime[1] == 1: ofrac[1] = 0
99 if pdime[2] == 1: ofrac[2] = 0
101 glob[0] = pdime[0]*int(round(dime[0]/(1 + 2*ofrac[0])))
102 glob[1] = pdime[1]*int(round(dime[1]/(1 + 2*ofrac[1])))
103 glob[2] = pdime[2]*int(round(dime[2]/(1 + 2*ofrac[2])))
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/ |
| H A D | apbs-mol-parallel.in | 18 ofrac 0.1
45 ofrac 0.1
72 ofrac 0.1
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| H A D | apbs-smol-parallel.in | 18 ofrac 0.1
45 ofrac 0.1
72 ofrac 0.1
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/ |
| H A D | actin-dimer-para.in | 18 ofrac 0.1
45 ofrac 0.1
72 ofrac 0.1
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/ |
| H A D | apbs_fcm.f | 205 double precision ccenter(3), fcenter(3), ofrac
266 + ccenter, fcenter, ofrac, a_radius,
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| H A D | apbs.f | 169 ofrac = 0.1D0
448 ofrac = gtrmf(comlyn, comlen, 'OFRA', ofrac)
633 + ofrac, apbs_debug,
826 + ofrac, apbs_debug,
889 + ofrac, apbs_debug,
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/ |
| H A D | apbs_driver.h | 168 double *ofrac,
258 double ccenter[3], double fcenter[3], double *ofrac,
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| H A D | wrapper.cpp | 51 double ofrac; in apbs() local
170 ofrac = 0.3; in apbs()
299 ccenter, fcenter, &ofrac, &apbs_debug, in apbs()
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| H A D | wrapper_inc.f | 57 double precision ccenter(3), fcenter(3), ofrac
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| H A D | wrapper.f | 132 ofrac = 0.3
312 + ccenter, fcenter, ofrac, apbs_debug,
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| H A D | apbs_driver.c | 52 double *ofrac, in apbsdrv_() argument
189 ionr, glen, center, cglen, fglen, ccenter, fcenter, ofrac, in apbsdrv_()
795 double ccenter[3], double fcenter[3], double *ofrac, in setupString() argument
874 sprintf(mybuf, "ofrac %.3f\n", *ofrac); in setupString()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/born/ |
| H A D | apbs-mol-parallel.in | 17 ofrac 0.1
44 ofrac 0.1
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| H A D | apbs-smol-parallel.in | 17 ofrac 0.1
44 ofrac 0.1
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/ |
| H A D | apbs_vars.f90 | 133 _REAL_ :: ccenter(3), fcenter(3), ofrac
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| H A D | apbs.f90 | 87 ofrac = 0.1
675 ofrac, apbs_debug, &
939 ofrac, apbs_debug, &
1023 ofrac, apbs_debug, &
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
| H A D | mgparm.h | 184 double ofrac; /**< Overlap fraction between procs */ member
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | mgparm.h | 173 double ofrac; /**< Overlap fraction between procs */ member
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| /dports/science/tinker/tinker/apbs/include/macos/apbs/ |
| H A D | mgparm.h | 173 double ofrac; /**< Overlap fraction between procs */ member
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/examples/ |
| H A D | parallel-apbs.rst | 33 ofrac 0.1
59 …` 2 2 2" statement specifies the 8-processor array dimensions, the ":ref:`ofrac` 0.1" statement sp…
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/ |
| H A D | inputgen.py | 67 self.ofrac = 0.1
113 text += " ofrac %.1f\n" % self.ofrac
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/ |
| H A D | inputgen.py | 104 self.ofrac = 0.1
149 text += " ofrac %.1f\n" % self.ofrac
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/ |
| H A D | GlobalMasterAPBS.C | 95 BigReal ofrac; variable
162 opts.optional("main", "ofrac", "Overlap fraction between processors", &ofrac, 0.1); in config_parser()
745 ¶ms->ofrac, in call_apbs()
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