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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/
H A Dapbs.f9097 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 …]
/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
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()
H A Dwrapper.f49 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,
H A Dapbs_driver.h164 double cglen[3],
257 double cglen[3], double fglen[3],
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/
H A DGlobalMasterAPBS.C93 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 …]
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/
H A Dapbs.f183 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 …]
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.in11 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
H A Dapbs-smol.in11 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
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/tools/manip/
H A Dinputgen.py61 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])
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/
H A Dinputgen.py98 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])
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/actin-dimer/
H A Dapbs-mol-auto.in19 cglen 156 121 162
44 cglen 156 121 162
69 cglen 156 121 162
H A Dapbs-mol-parallel.in22 cglen 156 121 162
49 cglen 156 121 162
76 cglen 156 121 162
H A Dapbs-smol-auto.in19 cglen 156 121 162
44 cglen 156 121 162
69 cglen 156 121 162
H A Dapbs-smol-parallel.in22 cglen 156 121 162
49 cglen 156 121 162
76 cglen 156 121 162
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/opal/
H A Dactin-dimer.in19 cglen 156 121 162
44 cglen 156 121 162
69 cglen 156 121 162
H A Dactin-dimer-para.in22 cglen 156 121 162
49 cglen 156 121 162
76 cglen 156 121 162
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/
H A Dapbs-mol.in19 cglen 96.0 96.0 96.0
44 cglen 96.0 96.0 96.0
70 cglen 96.0 96.0 96.0
H A Dapbs-smol.in19 cglen 96.0 96.0 96.0
44 cglen 96.0 96.0 96.0
70 cglen 96.0 96.0 96.0
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/Amber/test/ALA/
H A Dala-apbs.in7 cglen 5.9704 6.6283 5.1357
29 cglen 5.9704 6.6283 5.1357
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/doc/apbs/input/elec/
H A Dcglen.rst3 cglen chapter
11 cglen {xlen ylen zlen}
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/born/
H A Dapbs-smol-auto.in18 cglen 50 50 50
43 cglen 50 50 50
H A Dapbs-mol-parallel.in20 cglen 50 50 50
47 cglen 50 50 50
H A Dapbs-mol-auto.in18 cglen 50 50 50
44 cglen 50 50 50
H A Dapbs-smol-parallel.in20 cglen 50 50 50
47 cglen 50 50 50

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