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root/OpenMD/trunk/src/applications/utilities/waterBoxer.in
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Comparing trunk/src/applications/utilities/waterBoxer.in (file contents):
Revision 1057 by chrisfen, Mon Oct 2 23:54:30 2006 UTC vs.
Revision 1058 by chrisfen, Tue Oct 3 22:38:50 2006 UTC

# Line 3 | Line 3
3   # program that builds water boxes
4  
5   # author    = "Chris Fennell
6 < # version   = "$Revision: 1.4 $"
7 < # date      = "$Date: 2006-10-02 23:54:30 $"
6 > # version   = "$Revision: 1.5 $"
7 > # date      = "$Date: 2006-10-03 22:38:50 $"
8   # copyright = "Copyright (c) 2006 by the University of Notre Dame"
9   # license   = "OOPSE"
10  
# Line 24 | Line 24 | $waterCase = -1;
24   $alphaSlope = 0.025;
25   $invalidWater = 0;
26   $waterCase = -1;
27 + $nothingSelected = 1;
28  
29   # get our options
30   getopts('hmrvd:l:n:o:w:');
31  
32 < # if we don't have a filename, drop to -h
33 < $opt_h = 'true' if $#ARGV != -1;
32 > # just to test opt_h
33 > $opt_h = "true" if $#ARGV >= 0;
34  
35   # our option output
36   if ($opt_h){
# Line 49 | Line 50 | if ($opt_h){
50      print "  -o char    : output file name\n";
51      print "                 (default: freshWater.md)\n";
52      print "  -w char    : name of the water stunt double\n";
53 <    print "                 (default: SPCE)\n";
53 >    print "                 (default: SPCE)\n\n";
54      print "Example:\n";
55      die   "   waterBoxer -d 0.997 -n 864 -w SSD_RF -o ssdrfWater.md\n";
56   }
# Line 57 | Line 58 | if (defined($opt_o)){
58   # set some variables to be used in the code
59   if (defined($opt_o)){
60    $fileName = $opt_o;
61 +  $nothingSelected = 0;
62   } else {
63      $fileName = 'freshWater.md';
64   }
65   if ($opt_m){
66 <  die "$fileName cannot be \"water.md\"\n\tPlease choose a different name\n" if $fileName eq 'water.md';
66 >  die "Error: $fileName cannot be \"water.md\"\n       Please choose a different name\n" if $fileName eq 'water.md';
67    $waterFileHandle = 'WATERMD';
68 +  $nothingSelected = 0;
69   } else {
70    $waterFileHandle = 'OUTFILE';
71   }
72   if ($opt_r){
73    $doRandomize = $opt_r;
74 +  $nothingSelected = 0;
75   }
76  
77   if (defined($opt_w)){
78    $waterName = $opt_w;
79 +  $nothingSelected = 0;
80   } else {
81    $waterName = 'SPCE';
82   }
# Line 79 | Line 84 | if ($invalidWater == 1){
84   if ($invalidWater == 1){
85    print "Warning: \'$waterName\' is not a recognized water model name.\n";
86    print "         Use the \'-m\' option to generate a \'water.md\' with the\n";
87 <  print "         recognized water model geometries.\n";
87 >  print "         recognized water model geometries.\n\n";
88   }
89   if (defined($opt_d)){
90 +  $nothingSelected = 0;
91    if ($opt_d =~ /^[0-9]/) {
92      $density = $opt_d;
93    } else {
94 <    die "\t-d value ($opt_d) is not a valid number\n\tPlease choose a positive real # value\n";
94 >    die "Error: the value for '-d' ($opt_d) is not a valid number\n       Please choose a positive real # value\n";
95    }
96   }
97   if (defined($opt_l)){
98 +  $nothingSelected = 0;
99    if ($opt_l =~ /^[0-9]/) {
100      $lattice = $opt_l;
101      if ($lattice != 0 && $lattice != 1){
102 <      die "\t-l value ($opt_l) is not a valid number\n\tPlease choose 0 or 1\n";
102 >      die "Error: the '-l' value ($opt_l) is not a valid number\n       Please choose 0 or 1\n";
103      }
104    } else {
105 <    die "\t-l value ($opt_l) is not a valid number\n\tPlease choose 0 or 1\n";
105 >    die "Error: the '-l' value ($opt_l) is not a valid number\n       Please choose 0 or 1\n";
106    }
107   }
108   if (defined($opt_n)){
109 +  $nothingSelected = 0;
110    if ($opt_n =~ /^[0-9]/) {
111      $nMol = $opt_n;
112    } else {
113 <    die "\t-n value ($opt_n) is not a valid number\n\tPlease choose a non-negative integer\n";
113 >    die "Error: the '-n' value ($opt_n) is not a valid number\n       Please choose a non-negative integer\n";
114    }
115   }
116  
117   # open the file writer
118 < open(OUTFILE, ">./$fileName") || die "\tError: can't open file $fileName\n";
118 > open(OUTFILE, ">./$fileName") || die "Error: can't open file $fileName\n";
119  
120   # check to set magic lattice numbers
121   if ($lattice == 0){
# Line 120 | Line 128 | if ($lattice == 0){
128    if ($remainder > $tolerance){
129      $crystalNum = $crystalNum + 1;
130      $newMol = 4 * $crystalNum**3;
131 <    print "WARNING: The number chosen ($nMol) failed to build a clean\n";
132 <    print "fcc lattice. The number of molecules has been increased to\n";
125 <    print "the next magic number ($newMol).\n";
131 >    print "Warning: The number chosen ($nMol) failed to build a clean fcc lattice.\n";
132 >    print "         The number of molecules has been increased to the next magic number ($newMol).\n\n";
133      $nMol = $newMol;
134    }
135   } elsif ($lattice == 1){
# Line 135 | Line 142 | if ($lattice == 0){
142    if ($remainder > $tolerance){
143      $crystalNum = $crystalNum + 1;
144      $newMol = $crystalNum**3;
145 <    print "WARNING: The number chosen ($nMol) failed to build a clean\n";
146 <    print "simple cubic lattice. The number of molecules has been\n";
140 <    print "increased to the next magic number ($newMol).\n";
145 >    print "Warning: The number chosen ($nMol) failed to build a clean simple cubic lattice.\n";
146 >    print "         The number of molecules has been increased to the next magic number ($newMol).\n\n";
147      $nMol = $newMol;
148    }
149   }
# Line 202 | Line 208 | writeOutFile();
208   }
209  
210   writeOutFile();
211 < print "Water box \"$fileName\" generated.\n";
211 > print "The water box \"$fileName\" was generated.\n";
212  
213   if ($opt_m){
214    printWaterMD();
215 <  print "File \"water.md\" generated for inclusion in \"$fileName\"\n";
215 >  print "The file \"water.md\" was generated for inclusion in \"$fileName\"\n";
216   }
217  
218 + if ($nothingSelected == 1) {
219 +    print "(For help, use the \'-h\' option.)\n";
220 + }
221 +
222 +
223   # this marks the end of the main program, below is subroutines
224  
225   sub acos {
# Line 318 | Line 329 | sub printWaterMD {
329   }
330  
331   sub printWaterMD {
332 <  open(WATERMD, ">./water.md") || die "\tError: can't open file water.md\n";
332 >  open(WATERMD, ">./water.md") || die "Error: can't open file water.md\n";
333    $waterFileHandle = 'WATERMD';
334  
335    print WATERMD "#ifndef _WATER_MD_\n#define _WATER_MD_\n";

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