/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/ |
H A D | GlobalMasterAPBS.C | 94 Vector fglen; variable 318 << fglen[1] << " " << fglen[2] << "\n"; in check_config() 333 fglen[0]/(dime[0]-1) << " " << fglen[1]/(dime[1]-1) in check_config() 603 fglen[i] = params->fglen[i]; in call_apbs() 631 fglen[0] = 20.0 + (maxx-minx); 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() 660 << fglen[1] << " " << fglen[2] << "\n" << endi; in call_apbs() 675 fglen[0]/(dime[0]-1) << " " << fglen[1]/(dime[1]-1) in call_apbs() 697 << fglen[i] << " " in call_apbs() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/ |
H A D | apbs.f90 | 98 fglen = (/ 0.0, 0.0, 0.0 /) 324 fglen(1) = 20.0 + (maxx-minx) 325 fglen(2) = 20.0 + (maxy-miny) 329 IF (fglen(i) > cglen(i)) cglen(i) = fglen(i) 345 WRITE(6, '(a, 3f8.3)') 'iAPBS: fglen: ', fglen(1), fglen(2), fglen(3) 434 IF (fglen(1) > 0.) THEN 436 fglen(1), fglen(2), fglen(3), ' A' 644 IF (fglen(i) > cglen(i)) cglen(i) = fglen(i) 655 WRITE(6, '(a, 3f8.3)') 'fglen: ', fglen(1), fglen(2), fglen(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 104 fglen[i] = 0.0; in apbs() 211 fglen[0] = 20.0 + (maxx-minx); in apbs() 212 fglen[1] = 20.0 + (maxy-miny); in apbs() 213 fglen[2] = 20.0 + (maxz-minz); in apbs() 216 if(fglen[i] > cglen[i]) in apbs() 217 cglen[i] = fglen[i]; in apbs() 223 dime[i] = 32*(int((int(fglen[i]/grid[i]+0.5)-1)/32 + 0.5))+ 1; in apbs() 230 cout<<"fglen: "<<" "<<fglen[0]<<" "<<fglen[1]<<" "<<fglen[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 73 fglen(i) = 0. 181 fglen(1) = 20.0 + (maxx-minx) 182 fglen(2) = 20.0 + (maxy-miny) 183 fglen(3) = 20.0 + (maxz-minz) 186 if (fglen(i) > cglen(i)) cglen(i) = fglen(i) 193 + 32*(int((int(fglen(i)/grid(i)+0.5)-1)/32 + 0.5))+ 1 200 write(*, '(a, 3f8.3)') 'fglen: ', fglen(1), fglen(2), fglen(3) 311 + pdime, glen, center, cglen, fglen,
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H A D | apbs_driver.h | 165 double fglen[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/CHARMM/ |
H A D | apbs.f | 184 fglen(i) = 0.0D0 544 fglen(1) = 20.0 + (maxx-minx) 545 fglen(2) = 20.0 + (maxy-miny) 546 fglen(3) = 20.0 + (maxz-minz) 549 if (fglen(i) > cglen(i)) cglen(i) = fglen(i) 567 + fglen(2), fglen(3) 613 + fglen(i)/dime(i) 781 fglen(1) = 20.0 + (maxx-minx) 782 fglen(2) = 20.0 + (maxy-miny) 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 | 12 fglen 6 6 6 36 fglen 6 6 6 60 fglen 6 6 6 85 fglen 6 6 6 110 fglen 6 6 6 135 fglen 6 6 6
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H A D | apbs-smol.in | 12 fglen 6 6 6 36 fglen 6 6 6 60 fglen 6 6 6 85 fglen 6 6 6 110 fglen 6 6 6 135 fglen 6 6 6
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/ |
H A D | inputgen.py | 62 self.fglen = size.getFineGridDims() 108 text += " fglen %.4f %.4f %.4f\n" % (self.fglen[0], self.fglen[1], self.fglen[2]) 115 text += " fglen %.4f %.4f %.4f\n" % (self.fglen[0], self.fglen[1], self.fglen[2])
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/ |
H A D | inputgen.py | 99 self.fglen = size.getFineGridDims() 144 text += " fglen %.4f %.4f %.4f\n" % (self.fglen[0], self.fglen[1], self.fglen[2]) 151 text += " fglen %.4f %.4f %.4f\n" % (self.fglen[0], self.fglen[1], self.fglen[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 | 20 fglen 112 91 116 45 fglen 112 91 116 70 fglen 112 91 116
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H A D | apbs-mol-parallel.in | 21 fglen 112 91 116 48 fglen 112 91 116 75 fglen 112 91 116
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H A D | apbs-smol-auto.in | 20 fglen 112 91 116 45 fglen 112 91 116 70 fglen 112 91 116
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H A D | apbs-smol-parallel.in | 21 fglen 112 91 116 48 fglen 112 91 116 75 fglen 112 91 116
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/ |
H A D | actin-dimer.in | 20 fglen 112 91 116 45 fglen 112 91 116 70 fglen 112 91 116
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H A D | actin-dimer-para.in | 21 fglen 112 91 116 48 fglen 112 91 116 75 fglen 112 91 116
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/ |
H A D | apbs-mol.in | 20 fglen 14.4 14.4 14.4 45 fglen 14.4 14.4 14.4 69 fglen 14.4 14.4 14.4
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H A D | apbs-smol.in | 20 fglen 14.4 14.4 14.4 45 fglen 14.4 14.4 14.4 69 fglen 14.4 14.4 14.4
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/vgrid/ |
H A D | mergedx.py | 65 fglen = [0,0,0] 91 fglen[0] = float(words[1]) 92 fglen[1] = float(words[2]) 93 fglen[2] = float(words[3]) 154 myhx = fglen[0]/(glob[0] - 1) 155 myhy = fglen[1]/(glob[1] - 1) 156 myhzed = fglen[2]/(glob[2] - 1)
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/ |
H A D | fglen.rst | 3 fglen chapter 11 fglen {xlen ylen zlen}
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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 | 8 fglen 5.9704 6.6283 5.1357 30 fglen 5.9704 6.6283 5.1357
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/born/ |
H A D | apbs-smol-auto.in | 19 fglen 12 12 12 44 fglen 12 12 12
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H A D | apbs-mol-parallel.in | 21 fglen 12 12 12 48 fglen 12 12 12
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H A D | apbs-mol-auto.in | 19 fglen 12 12 12 45 fglen 12 12 12
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