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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/
H A DGlobalMasterAPBS.C94 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/
H A Dapbs.f9098 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/src/
H A Dwrapper.cpp49 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()
H A Dwrapper.f49 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,
H A Dapbs_driver.h165 double fglen[3],
257 double cglen[3], double fglen[3],
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/
H A Dapbs.f184 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 …]
H A Dapbs_fcm.f204 double precision grid(3), glen(3), center(3), cglen(3), fglen(3)
265 + grid, glen, center, cglen, fglen,
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/ionize/
H A Dapbs-mol.in12 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
H A Dapbs-smol.in12 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
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/
H A Dinputgen.py62 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])
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/
H A Dinputgen.py99 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])
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/
H A Dapbs-mol-auto.in20 fglen 112 91 116
45 fglen 112 91 116
70 fglen 112 91 116
H A Dapbs-mol-parallel.in21 fglen 112 91 116
48 fglen 112 91 116
75 fglen 112 91 116
H A Dapbs-smol-auto.in20 fglen 112 91 116
45 fglen 112 91 116
70 fglen 112 91 116
H A Dapbs-smol-parallel.in21 fglen 112 91 116
48 fglen 112 91 116
75 fglen 112 91 116
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/
H A Dactin-dimer.in20 fglen 112 91 116
45 fglen 112 91 116
70 fglen 112 91 116
H A Dactin-dimer-para.in21 fglen 112 91 116
48 fglen 112 91 116
75 fglen 112 91 116
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/
H A Dapbs-mol.in20 fglen 14.4 14.4 14.4
45 fglen 14.4 14.4 14.4
69 fglen 14.4 14.4 14.4
H A Dapbs-smol.in20 fglen 14.4 14.4 14.4
45 fglen 14.4 14.4 14.4
69 fglen 14.4 14.4 14.4
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/python/vgrid/
H A Dmergedx.py65 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)
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/
H A Dfglen.rst3 fglen chapter
11 fglen {xlen ylen zlen}
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/ALA/
H A Dala-apbs.in8 fglen 5.9704 6.6283 5.1357
30 fglen 5.9704 6.6283 5.1357
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/born/
H A Dapbs-smol-auto.in19 fglen 12 12 12
44 fglen 12 12 12
H A Dapbs-mol-parallel.in21 fglen 12 12 12
48 fglen 12 12 12
H A Dapbs-mol-auto.in19 fglen 12 12 12
45 fglen 12 12 12

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