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# program that builds water boxes |
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# author = "Chris Fennell |
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< |
# version = "$Revision: 1.3 $" |
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< |
# date = "$Date: 2007-01-22 22:27:37 $" |
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> |
# version = "$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 |
