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# program that builds water boxes |
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# author = "Chris Fennell |
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< |
# version = "$Revision: 1.4 $" |
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< |
# date = "$Date: 2007-03-06 00:01:51 $" |
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> |
# version = "$Revision: 1.5 $" |
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> |
# date = "$Date: 2008-01-23 21:22:18 $" |
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# copyright = "Copyright (c) 2006 by the University of Notre Dame" |
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# license = "OOPSE" |
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if ($waterName eq 'DPD') { |
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# DPD waters are stand-ins for 4 water molecules |
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$density = $density * 0.25; |
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} |
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if ($waterName eq 'CG2') { |
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# CG2 waters are stand-ins for 2 water molecules |
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$density = $density * 0.5; |
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} |
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if (defined($opt_l)){ |
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printSPCE(); |
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printSPC(); |
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printDPD(); |
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printCG2(); |
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print WATERMD "\n\n#endif"; |
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} |
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}" |
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} |
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sub printCG2 { |
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print $waterFileHandle "\n\nmolecule{ |
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name = \"CG2\"; |
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atom[0]{ |
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type = \"CG2\"; |
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position(0.0, 0.0, 0.0); |
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} |
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}" |
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} |
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sub printFakeWater { |
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print $waterFileHandle "\n\nmolecule{ |
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elsif ($waterName eq 'SPCE') { $waterCase = 11; } |
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elsif ($waterName eq 'SPC') { $waterCase = 12; } |
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elsif ($waterName eq 'DPD') { $waterCase = 13; } |
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elsif ($waterName eq 'CG2') { $waterCase = 14; } |
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else { $invalidWater = 1; } |
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} |
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elsif ($waterCase == 11) { printSPCE(); } |
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elsif ($waterCase == 12) { printSPC(); } |
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elsif ($waterCase == 13) { printDPD(); } |
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elsif ($waterCase == 14) { printCG2(); } |
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} |
