/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/ |
H A D | apbs.f90 | 97 cglen = (/ 0.0, 0.0, 0.0 /) 321 cglen(1) = 1.7 * (maxx-minx) 322 cglen(2) = 1.7 * (maxy-miny) 329 IF (fglen(i) > cglen(i)) cglen(i) = fglen(i) 346 WRITE(6, '(a, 3f8.3)') 'iAPBS: cglen: ', cglen(1), cglen(2), cglen(3) 430 IF (cglen(1) > 0.) THEN 432 cglen(1), cglen(2), cglen(3), ' A' 644 IF (fglen(i) > cglen(i)) cglen(i) = fglen(i) 656 WRITE(6, '(a, 3f8.3)') 'cglen: ', cglen(1), cglen(2), cglen(3) 884 IF (fglen(i) > cglen(i)) cglen(i) = fglen(i) [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/ |
H A D | wrapper.cpp | 49 double grid[3], glen[3], center[3], cglen[3], fglen[3]; in apbs() local 103 cglen[i] = 0.0; in apbs() 208 cglen[0] = 1.7 * (maxx-minx); in apbs() 209 cglen[1] = 1.7 * (maxy-miny); in apbs() 210 cglen[2] = 1.7 * (maxz-minz); in apbs() 216 if(fglen[i] > cglen[i]) in apbs() 217 cglen[i] = fglen[i]; in apbs() 231 cout<<"cglen: "<<" "<<cglen[0]<<" "<<cglen[1]<<" "<<cglen[2]<<endl; in apbs() 298 pdime, glen, center, cglen, fglen, in apbs()
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H A D | wrapper.f | 49 NAMELIST /apbs/ dime, pdime, cglen, fglen, grid, local 72 cglen(i) = 0. 178 cglen(1) = 1.7 * (maxx-minx) 179 cglen(2) = 1.7 * (maxy-miny) 180 cglen(3) = 1.7 * (maxz-minz) 186 if (fglen(i) > cglen(i)) cglen(i) = fglen(i) 201 write(*, '(a, 3f8.3)') 'cglen: ', cglen(1), cglen(2), cglen(3) 311 + pdime, glen, center, cglen, fglen,
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H A D | apbs_driver.h | 164 double cglen[3], 257 double cglen[3], double fglen[3],
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/ |
H A D | GlobalMasterAPBS.C | 93 Vector cglen; variable 322 << cglen[1] << " " << cglen[2] << "\n"; in check_config() 602 cglen[i] = params->cglen[i]; in call_apbs() 628 cglen[0] = 1.7 * (maxx-minx); in call_apbs() 629 cglen[1] = 1.7 * (maxy-miny); in call_apbs() 630 cglen[2] = 1.7 * (maxz-minz); in call_apbs() 636 if (fglen[i] > cglen[i]) cglen[i] = fglen[i]; in call_apbs() 652 if (fglen[i] > cglen[i]) cglen[i] = fglen[i]; in call_apbs() 662 << cglen[1] << " " << cglen[2] << "\n" << endi; in call_apbs() 696 << cglen[i] << " " in call_apbs() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/ |
H A D | apbs.f | 183 cglen(i) = 0.0D0 541 cglen(1) = 1.7 * (maxx-minx) 542 cglen(2) = 1.7 * (maxy-miny) 543 cglen(3) = 1.7 * (maxz-minz) 549 if (fglen(i) > cglen(i)) cglen(i) = fglen(i) 569 + cglen(2), cglen(3) 778 cglen(1) = 1.7 * (maxx-minx) 779 cglen(2) = 1.7 * (maxy-miny) 780 cglen(3) = 1.7 * (maxz-minz) 786 if (fglen(i) > cglen(i)) cglen(i) = fglen(i) [all …]
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H A D | apbs_fcm.f | 204 double precision grid(3), glen(3), center(3), cglen(3), fglen(3) 265 + grid, glen, center, cglen, fglen,
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/ionize/ |
H A D | apbs-mol.in | 11 cglen 12 12 12 35 cglen 12 12 12 59 cglen 12 12 12 84 cglen 12 12 12 109 cglen 12 12 12 134 cglen 12 12 12
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H A D | apbs-smol.in | 11 cglen 12 12 12 35 cglen 12 12 12 59 cglen 12 12 12 84 cglen 12 12 12 109 cglen 12 12 12 134 cglen 12 12 12
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/ |
H A D | inputgen.py | 61 self.cglen = size.getCoarseGridDims() 107 text += " cglen %.4f %.4f %.4f\n" % (self.cglen[0], self.cglen[1], self.cglen[2]) 114 text += " cglen %.4f %.4f %.4f\n" % (self.cglen[0], self.cglen[1], self.cglen[2])
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/ |
H A D | inputgen.py | 98 self.cglen = size.getCoarseGridDims() 143 text += " cglen %.4f %.4f %.4f\n" % (self.cglen[0], self.cglen[1], self.cglen[2]) 150 text += " cglen %.4f %.4f %.4f\n" % (self.cglen[0], self.cglen[1], self.cglen[2])
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/ |
H A D | apbs-mol-auto.in | 19 cglen 156 121 162 44 cglen 156 121 162 69 cglen 156 121 162
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H A D | apbs-mol-parallel.in | 22 cglen 156 121 162 49 cglen 156 121 162 76 cglen 156 121 162
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H A D | apbs-smol-auto.in | 19 cglen 156 121 162 44 cglen 156 121 162 69 cglen 156 121 162
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H A D | apbs-smol-parallel.in | 22 cglen 156 121 162 49 cglen 156 121 162 76 cglen 156 121 162
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/ |
H A D | actin-dimer.in | 19 cglen 156 121 162 44 cglen 156 121 162 69 cglen 156 121 162
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H A D | actin-dimer-para.in | 22 cglen 156 121 162 49 cglen 156 121 162 76 cglen 156 121 162
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/ |
H A D | apbs-mol.in | 19 cglen 96.0 96.0 96.0 44 cglen 96.0 96.0 96.0 70 cglen 96.0 96.0 96.0
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H A D | apbs-smol.in | 19 cglen 96.0 96.0 96.0 44 cglen 96.0 96.0 96.0 70 cglen 96.0 96.0 96.0
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/ALA/ |
H A D | ala-apbs.in | 7 cglen 5.9704 6.6283 5.1357 29 cglen 5.9704 6.6283 5.1357
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/ |
H A D | cglen.rst | 3 cglen chapter 11 cglen {xlen ylen zlen}
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/born/ |
H A D | apbs-smol-auto.in | 18 cglen 50 50 50 43 cglen 50 50 50
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H A D | apbs-mol-parallel.in | 20 cglen 50 50 50 47 cglen 50 50 50
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H A D | apbs-mol-auto.in | 18 cglen 50 50 50 44 cglen 50 50 50
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H A D | apbs-smol-parallel.in | 20 cglen 50 50 50 47 cglen 50 50 50
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