diff options
author | Thomas White <taw@physics.org> | 2014-03-03 16:28:24 +0100 |
---|---|---|
committer | Thomas White <taw@physics.org> | 2014-03-03 16:28:24 +0100 |
commit | 3482c52093c8bbbfc60bfd900c1c78ec7d72d019 (patch) | |
tree | f27e68f10fd76063121c566e9f5099237cb4cc24 /scripts/cell-please | |
parent | 54528b2b9f9d06b99362e9fd8272e4d99c55c65c (diff) |
"Remove" cell-please
Diffstat (limited to 'scripts/cell-please')
-rwxr-xr-x | scripts/cell-please | 134 |
1 files changed, 5 insertions, 129 deletions
diff --git a/scripts/cell-please b/scripts/cell-please index bb8b70ce..53b237df 100755 --- a/scripts/cell-please +++ b/scripts/cell-please @@ -1,130 +1,6 @@ -#!/usr/bin/perl -w +#!/bin/sh -use strict; -use Fcntl; -use POSIX; -use IO::Handle; - -open(FH, $ARGV[0]); - -open(GP, "| gnuplot"); -autoflush GP 1; -print(GP "set term postscript enhanced font \"Helvetica,20\"\n"); -print(GP "set output \"unitcell.ps\"\n"); -print(GP "unset key\n"); -print(GP "set xtics nomirror out rotate by 0\n"); -print(GP "unset xdata\n"); -print(GP "set format x \"% g\"\n"); -print(GP "set ylabel \"Frequency\"\n"); -print(GP "unset key\n"); -print(GP "set border lw 2\n"); -print(GP "set xtics nomirror out rotate by -60\n"); -print(GP "set grid\n"); - -my $a; -my $b; -my $c; -my $al; -my $be; -my $ga; - -print(GP "set xlabel \"Axis length / nm\"\n"); -print(GP "set title \"a\"\n"); -$a = &find_max(*FH, "^Cell\ parameters\ ([0-9\.]+)\ [0-9\.]+\ [0-9\.]+", "[0:60]"); -print(GP "set title \"b\"\n"); -$b = &find_max(*FH, "^Cell\ parameters\ [0-9\.]+\ ([0-9\.]+)\ [0-9\.]+", "[0:60]"); -print(GP "set title \"c\"\n"); -$c = &find_max(*FH, "^Cell\ parameters\ [0-9\.]+\ [0-9\.]+\ ([0-9\.]+)", "[0:60]"); - -print(GP "set xlabel \"Angle / deg\"\n"); -print(GP "set title \"alpha\"\n"); -$al = &find_max(*FH, "([0-9\.]+)\ [0-9\.]+\ [0-9\.]+ deg\$", "[0:180]"); -print(GP "set title \"beta\"\n"); -$be = &find_max(*FH, "[0-9\.]+\ ([0-9\.]+)\ [0-9\.]+ deg\$", "[0:180]"); -print(GP "set title \"gamma\"\n"); -$ga = &find_max(*FH, "[0-9\.]+\ [0-9\.]+\ ([0-9\.]+) deg\$", "[0:180]"); - -close(FH); -close(GP); - -printf("Axis lengths: %5.2f %5.2f %5.2f nm\n", $a, $b, $c); -printf("Angles: %5.2f %5.2f %5.2f deg\n", $al, $be, $ga); - -exit(0); - - - -sub find_max() -{ - my $fh = shift; - my $exp = shift; - my $lims = shift; - - my $line; - my $hsteps = 1000; - my @hist; - my $hmin; - my $hmax; - my $first = 1; - - seek $fh, 0, SEEK_SET or die("Couldn't rewind input"); - while ( $line = <$fh> ) { - - chomp $line; - - if ( $line =~ /$exp/ ) { - - my $val = $1; - - if ( $first ) { - $hmin = $val; - $hmax = $val; - $first = 0; - } - - if ( $val > $hmax ) { $hmax = $val; } - if ( $val < $hmin ) { $hmin = $val; } - } - - } - - my $hrange = $hmax - $hmin; - - my $hstep = ($hmax - $hmin)/$hsteps; - for ( my $i=0; $i<$hsteps; $i++ ) { - $hist[$i] = 0; - } - seek $fh, 0, SEEK_SET or die("Couldn't rewind input"); - while ( $line = <$fh> ) { - chomp $line; - if ( $line =~ /$exp/ ) { - - my $val; - my $bin; - - $val = $1; - $bin = floor(($val-$hmin)/$hstep); - $hist[$bin]++; - - } - } - open(OFH, "> histogram.minated"); - for ( my $i=0; $i<$hsteps; $i++ ) { - printf(OFH "%f %f\n", $hmin+$hstep*$i+($hstep/2), $hist[$i]); - } - close(OFH); - print(GP "plot ".$lims." [] \"histogram.minated\" u 1:2 w histeps lw 5 lc 3\n"); - - my $max = 0; - my $mval = 0; - for ( my $bin=0; $bin<$hsteps; $bin++ ) { - if ( $hist[$bin] > $mval ) { - $mval = $hist[$bin]; - $max = $bin; - } - } - sleep(1); - unlink("histogram.minated"); - - $hmin + $hstep*$max; -} +echo "Do not use cell-please any more. Use the Unit Cell Explorer, which has many useful features." +echo +echo -n "$ cell_explorer " +echo $@ |