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#!/usr/bin/env perl |
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|
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# program that reads in a water box and solute (md), merges the two systems, |
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# and deletes overlapping molecules |
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|
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# author = "Dan Gezelter" |
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# version = "$Revision: 1.1 $" |
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# date = "$Date: 2007-01-11 21:46:14 $" |
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# copyright = "Copyright (c) 2007 by the University of Notre Dame" |
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# license = "OOPSE" |
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|
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|
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use Getopt::Std; |
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|
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$d2tolerance = 7.5625; #distance to start cutting |
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$fileName = 'solvatedSystem.md'; |
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$startSnap = 0; |
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$startFrame = 0; |
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$startStunts = 0; |
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$startMeta = 0; |
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$nSolvent = 0; |
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|
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# get our options |
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getopts('hd:v:u:o:'); |
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|
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# if we don't have a filename, drop to -h |
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$opt_h = 'true' if $#ARGV != -1; |
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|
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# our option output |
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if ($opt_h){ |
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print "solvator: carves a solute void in an oopse water box\n\n"; |
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print "usage: solvator [-h] [-d distance tolerance] [-v file name (solvent)]"; |
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print " [-u file name (solute)] [-o file name (output)]\n\n"; |
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print " -h : show this message\n\n"; |
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print " -d real : overlap removal distance\n"; |
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print " (default: 2.75 ang)\n"; |
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print " -u char : solute input file (oopse .md file)\n"; |
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print " -v char : solvent input file (oopse .md file)\n"; |
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print " -o char : carved solvent output file (oopse .md format)\n"; |
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print " (default: 'solvatedSystem.md')\n"; |
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print "Example:\n"; |
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die " md-solvator -v freshWater.md -u mySolute.md -o mySystem.md\n"; |
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} |
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|
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# set some variables to be used in the code |
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if (defined($opt_v)){ |
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$solventName = $opt_v; |
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} else { |
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die "Error: No solvent box specified\n Please select a solvent box using the -v flag\n"; |
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} |
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|
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$soluteFileName = $opt_u if defined($opt_u); |
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$fileName = $opt_o if defined($opt_o); |
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|
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if (!defined($opt_u)){ |
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die "Error: No solute file specifed\n Please select a solute file with the -u flag\n"; |
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} |
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|
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if (defined($opt_d)){ |
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if ($opt_d =~ /^[0-9]/) { |
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$dval = $opt_d; |
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$d2tolerance = $dval*$dval; |
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} else { |
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die "Error: The '-d' value ($opt_d) is not a valid number\n Please choose a positive real # value\n"; |
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} |
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} |
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|
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# open the file writer |
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open(OUTFILE, ">./$fileName") || die "Error: can't open file $fileName\n"; |
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|
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# open and read the pdb or xyz file and get solute coordinates |
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open(SOLUTEFILE, "$soluteFileName") || die "Error: Can't open file $soluteFileName\n"; |
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|
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|
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while (<SOLUTEFILE>){ |
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$startSnap = 0 if /\/Snapshot/; |
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$startFrame = 0 if /\/FrameData/; |
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$startStunts = 0 if /\/StuntDoubles/; |
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$startMeta = 0 if /\/MetaData/; |
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|
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# save the MetaData lines |
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push(@soluteMetaLines, $_) if $startMeta == 1; |
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|
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if ($startSnap == 1){ |
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# save the frame data |
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push(@soluteFrameData, $_) if $startFrame == 1; |
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if (/Hmat/){ |
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@line = split; |
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$soluteHxx = $line[2]; |
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chop($soluteHxx); |
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$soluteHyy = $line[8]; |
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chop($soluteHyy); |
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$soluteHzz = $line[14]; |
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} |
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if ($startStunts == 1){ |
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@line = split; |
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$x_val = $line[2] - ($soluteHxx*round($line[2]/$soluteHxx)); |
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$y_val = $line[3] - ($soluteHyy*round($line[3]/$soluteHyy)); |
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$z_val = $line[4] - ($soluteHzz*round($line[4]/$soluteHzz)); |
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|
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push(@solute_x, $x_val); |
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push(@solute_y, $y_val); |
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push(@solute_z, $z_val); |
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$saveLine = ""; |
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for ($i = 0; $i <= $#line; $i++){ |
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$saveLine = join(' ', $saveLine, $line[$i]); |
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} |
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push(@soluteStuntDoubles, $saveLine); |
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$soluteCount++; |
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} |
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} |
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$startSnap = 1 if /Snapshot/; |
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$startFrame = 1 if /FrameData/; |
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$startStunts = 1 if /StuntDoubles/; |
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$startMeta = 1 if /MetaData/; |
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# check again since "/value" contains "value" |
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$startSnap = 0 if /\/Snapshot/; |
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$startFrame = 0 if /\/FrameData/; |
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$startStunts = 0 if /\/StuntDoubles/; |
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$startMeta = 0 if /\/MetaData/; |
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} |
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|
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$solventCount = $soluteCount; |
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# okay, let's open the solvent box and write a carved file |
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open(SOLVENT, "$solventName") || die "Error: Can't open file $solventName\n"; |
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|
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|
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while (<SOLVENT>){ |
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$startSnap = 0 if /\/Snapshot/; |
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$startFrame = 0 if /\/FrameData/; |
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$startStunts = 0 if /\/StuntDoubles/; |
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$startMeta = 0 if /\/MetaData/; |
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|
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# save the MetaData lines |
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push(@metaLines, $_) if $startMeta == 1; |
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|
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if ($startSnap == 1){ |
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# save the frame data |
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push(@frameData, $_) if $startFrame == 1; |
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if (/Hmat/){ |
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@line = split; |
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$hxx = $line[2]; |
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chop($hxx); |
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$hyy = $line[8]; |
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chop($hyy); |
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$hzz = $line[14]; |
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} |
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if ($startStunts == 1){ |
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@line = split; |
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|
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# wrap positions back into the box |
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$x_val = $line[2] - ($hxx*round($line[2]/$hxx)); |
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$y_val = $line[3] - ($hyy*round($line[3]/$hyy)); |
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$z_val = $line[4] - ($hzz*round($line[4]/$hzz)); |
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|
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$saveFlag = 1; |
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for($i=0; $i<=$#solute_x; $i++){ |
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$diff_x = $x_val - $solute_x[$i]; |
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$diff_y = $y_val - $solute_y[$i]; |
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$diff_z = $z_val - $solute_z[$i]; |
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$dist2 = $diff_x*$diff_x + $diff_y*$diff_y + $diff_z*$diff_z; |
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if ($dist2 < $d2tolerance) { |
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$saveFlag = 0; |
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last; |
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} |
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} |
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if ($saveFlag == 1){ |
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$saveLine = "$solventCount\t$line[1]\t$line[2]"; |
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for ($i = 3; $i <= $#line; $i++){ |
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$saveLine = join(' ', $saveLine, $line[$i]); |
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} |
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push(@goodSolventMolecules, $saveLine); |
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$solventCount++; |
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} |
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} |
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} |
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$startSnap = 1 if /Snapshot/; |
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$startFrame = 1 if /FrameData/; |
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$startStunts = 1 if /StuntDoubles/; |
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$startMeta = 1 if /MetaData/; |
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# check again since "/value" contains "value" |
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$startSnap = 0 if /\/Snapshot/; |
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$startFrame = 0 if /\/FrameData/; |
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$startStunts = 0 if /\/StuntDoubles/; |
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$startMeta = 0 if /\/MetaData/; |
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} |
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|
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$nSolvent = $#goodSolventMolecules + 1; |
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|
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# write out the final file |
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writeOutFile(); |
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print "The solvated system \"$fileName\" was generated.\n"; |
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|
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|
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sub writeOutFile { |
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# write out the header |
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print OUTFILE "<OOPSE version=4>\n"; |
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printMetaData(); |
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printFrameData(); |
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print OUTFILE " <StuntDoubles>\n"; |
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# now print out the atoms |
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for ($i=0; $i<=$#solute_x; $i++){ |
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print OUTFILE "$soluteStuntDoubles[$i]\n"; |
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} |
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for ($i=0; $i<=$#goodSolventMolecules; $i++) { |
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print OUTFILE "$goodSolventMolecules[$i]\n"; |
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} |
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print OUTFILE " </StuntDoubles>\n </Snapshot>\n</OOPSE>\n"; |
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} |
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|
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sub printMetaData() { |
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print OUTFILE " <MetaData>\n"; |
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|
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writeSoluteDescription(); |
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|
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for ($i = 0; $i<=$#metaLines; $i++) { |
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# reset the number of solvent molecules |
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if ($metaLines[$i] =~ /nMol/) { |
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$metaLines[$i] = " nMol = $nSolvent;\n"; |
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} |
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|
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print OUTFILE "$metaLines[$i]"; |
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} |
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|
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print OUTFILE " </MetaData>\n"; |
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} |
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|
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sub writeSoluteDescription { |
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# include a solute model description in the meta data region |
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|
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for ($i = 0; $i<=$#soluteMetaLines; $i++) { |
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print OUTFILE "$soluteMetaLines[$i]"; |
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} |
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print "The solute model definition was included in '$fileName'.\n"; |
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} |
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|
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sub printFrameData { |
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print OUTFILE " <Snapshot>\n <FrameData>\n"; |
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|
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for($i = 0; $i<=$#frameData; $i++) { |
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print OUTFILE "$frameData[$i]"; |
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} |
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|
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print OUTFILE " </FrameData>\n"; |
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} |
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|
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sub round { |
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return int( $_[0] + 0.5 * ($_[0] <=> 0) ); |
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} |
