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# program that builds water boxes |
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# author = "Chris Fennell |
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< |
# version = "$Revision: 1.2 $" |
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< |
# date = "$Date: 2007-01-09 03:42:14 $" |
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> |
# version = "$Revision: 1.4 $" |
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# date = "$Date: 2007-03-06 00:01:51 $" |
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# copyright = "Copyright (c) 2006 by the University of Notre Dame" |
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# license = "OOPSE" |
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} |
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} elsif ($lattice == 1){ |
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$crystalNumReal = ($nMol/1.0)**(1.0/3.0); |
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$crystalNum = int($crystalNumReal); |
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$crystalNum = int($crystalNumReal + $tolerance); |
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$remainder = $crystalNumReal - $crystalNum; |
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# again, if crystalNumReal wasn't an integer, we bump the crystal to the next |
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$zCorr[3] = $cell2Z; |
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# assemble the lattice |
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$counter = 0; |
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< |
for ($z = 0; $z < $nx; $z++) { |
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> |
for ($z = 0; $z < $nz; $z++) { |
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for ($y = 0; $y < $ny; $y++) { |
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< |
for ($x = 0; $x < $nz; $x++) { |
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> |
for ($x = 0; $x < $nx; $x++) { |
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for ($uc = 0; $uc < 4; $uc++) { |
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$xCorr[$uc+$counter] = $xCorr[$uc] + $cellLengthX*$x; |
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$yCorr[$uc+$counter] = $yCorr[$uc] + $cellLengthY*$y; |
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$zCorr[0] = $cell2Z; |
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#assemble the lattice |
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$counter = 0; |
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< |
for ($z = 0; $z < $nx; $z++) { |
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> |
for ($z = 0; $z < $nz; $z++) { |
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for ($y = 0; $y < $ny; $y++) { |
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< |
for ($x = 0; $x < $nz; $x++) { |
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> |
for ($x = 0; $x < $nx; $x++) { |
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$xCorr[$counter] = $xCorr[0] + $cellLengthX*$x; |
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$yCorr[$counter] = $yCorr[0] + $cellLengthY*$y; |
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$zCorr[$counter] = $zCorr[0] + $cellLengthZ*$z; |
