#! /usr/local/bin/perl5 # # Implements plotting of McStas resolution function data using PGPLOT # # # This file is part of the McStas neutron ray-trace simulation package # Copyright (C) 1997-2004, All rights reserved # Risoe National Laborartory, Roskilde, Denmark # Institut Laue Langevin, Grenoble, France # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA use PDL; use PDL::Core; use PDL::Math; use PDL::Slatec; use PDL::IO::FastRaw; use PGPLOT; use PDL::Graphics::PGPLOT; # Determine the path to the McStas system directory. This must be done # in the BEGIN block so that it can be used in a "use lib" statement # afterwards. BEGIN { if($ENV{"MCSTAS"}) { $MCSTAS::sys_dir = $ENV{"MCSTAS"}; } else { $MCSTAS::sys_dir = "/usr/local/lib/mcstas"; } $MCSTAS::perl_dir = "$MCSTAS::sys_dir/tools/perl" } use lib $MCSTAS::perl_dir; require "mcfrontlib2D.pl"; $PI = 3.14159265358979323846; sub read_mcstas_info { my ($file) = @_; my $basedir; $basedir = $1 if $file && $file =~ m|^(.*)/[^/]*$|; my $handle = new FileHandle; open $handle, $file or die "Could not open file '$file'"; $info = read_simulation_info($handle); close($handle); return ($info); } sub read_mcstas_res { my ($filename) = @_; my ($data,$kix,$kiy,$kiz,$kfx,$kfy,$kfz,$x,$y,$z,$pi,$pf); my ($size,$ki,$kf,$q,$qx,$qy,$qz,$p,$Ei,$Ef,$w); my ($r,$qx_mc,$qy_mc,$qz_mc,$w_mc, $npts,$cntr,$gaus); my ($ave_q,$unit_q,$unit_n,$unit_z,$tmat,$q_t); my ($A,$ave_A,$mid_A,$C,$umat,$C_t,$res_mat); my ($pos); # Read data from file (either raw or ascii). if($filename =~ /\.raw$/) { $data = readfraw($filename); ($kix,$kiy,$kiz,$kfx,$kfy,$kfz,$x,$y,$z,$pi,$pf) = dog $data; } else { ($kix,$kiy,$kiz,$kfx,$kfy,$kfz,$x,$y,$z,$pi,$pf) = rcols($filename); $data = cat ($kix,$kiy,$kiz,$kfx,$kfy,$kfz,$x,$y,$z,$pi,$pf); } # Compute some basic entities ($size) = $kix->dims; $ki = cat($kix, $kiy, $kiz); $kf = cat($kfx, $kfy, $kfz); $q = $ki - $kf; $Ei = 2.072*($kix*$kix+$kiy*$kiy+$kiz*$kiz); $Ef = 2.072*($kfx*$kfx+$kfy*$kfy+$kfz*$kfz); $w = $Ei-$Ef; $p = $pi*$pf; # Compute coordinate change: X along average Q vector projected # into plane, Y perpendicular to X in plane, Z upwards. $ave_q = sumover($q*$p->dummy(1,3)) / (sum($p)); $unit_q = $ave_q->copy; $unit_q->set(1,0); # Force into scattering plane. $unit_q /= sqrt(inner($unit_q,$unit_q)); $unit_n = pdl($unit_q->at(2), 0, -$unit_q->at(0)); $unit_z = pdl(0,1,0); # Build orthogonal transformation matrix, and change coordinates of Q. $tmat = cat ($unit_q, $unit_n, $unit_z); $q_t = xchg(PDL::Primitive::matmult($tmat,$q->dummy(2)),1,2); $q_t = $q_t->clump(2); ($qx,$qy,$qz) = dog $q_t; # Now compute resolution matrix. $A = append($q->transpose, $w->dummy(0)); $ave_A = sumover($A->transpose*$p->dummy(1,4)) / sum($p); $mid_A = $A - $ave_A->dummy(1); # Get the covariance matrix in original coordinates. $C = PDL::Primitive::matmult ($mid_A->transpose, $mid_A*$p->dummy(0,4)) / sum($p); # Change coordinates, and compute the resolution matrix. $umat = transpose(append(transpose(append($tmat,pdl [0])), pdl [[0],[0],[0],[1]])); $C_t = inner2t($umat->transpose,$C,$umat); $res_mat = $C_t->matinv; print "The covariance matrix is\n"; print $C_t; print "and the resolution matrix is\n"; print $res_mat; print "Gaussian half width [Qx Qy Qz En] in Angs-1 and meV are\n"; $gqx = int(2.3548/sqrt($res_mat->at(0,0))*1e4)/1e4; $gqy = int(2.3548/sqrt($res_mat->at(1,1))*1e4)/1e4; $gqz = int(2.3548/sqrt($res_mat->at(2,2))*1e4)/1e4; $gen = int(2.3548/sqrt($res_mat->at(3,3))*1e4)/1e4; print "[$gqx $gqy $gqz $gen]\n"; return($qx,$qy,$qz,$w,$p,$C_t,$res_mat,$size); } sub plot_mcstas_res { my ($filename,$device,$qx,$qy,$qz,$w,$p,$C_t,$res_mat,$size,$interactive,$si) = @_; # Plot histograms for the four 1-d projections. if (defined(&dev)) { $dev = dev "$device",4,2; } else { $dev = pgopen("$device"); pgsubp(4,2); } die "DEV/PGOPEN $device failed!" unless $dev > 0; pgsch(2.1); pgsci(1); # Make a 3d visualization of the resolution elipsoid. Use MC # choice to eliminate the weights. $r = random $size; $qx_mc = $qx->where($p > $r*max($p)); $qy_mc = $qy->where($p > $r*max($p)); $qz_mc = $qz->where($p > $r*max($p)); $w_mc = $w->where($p > $r*max($p)); $npts = $w_mc->nelem; $R0 = 1; $NP = $res_mat; # plot 2D histograms, and add the gaussian ellipsoid on top of each pgpanl(1,1); q_hist2($qx_mc, $w_mc, "Q\\dx\\u [\\A\\u-1\\d]","\\gw [meV]",50,0); mcs_proj($R0,$NP,1, $qx_mc->sum/$npts, $w_mc->sum/$npts, pdl([0,1,3]),pdl([0,3])); pgpanl(2,1); q_hist2($qy_mc, $w_mc, "Q\\dy\\u [\\A\\u-1\\d]","\\gw [meV]",50,0); mcs_proj($R0,$NP,0, $qy_mc->sum/$npts, $w_mc->sum/$npts, pdl([0,1,3]),pdl([1,3])); pgpanl(3,1); q_hist2($qz_mc, $w_mc, "Q\\dz\\u [\\A\\u-1\\d]","\\gw [meV]",50,0); mcs_proj($R0,$NP,0, $qz_mc->sum/$npts, $w_mc->sum/$npts, pdl([0,2,3]),pdl([2,3])); pgpanl(4,1); q_hist2($qx_mc, $qy_mc, "Q\\dx\\u [\\A\\u-1\\d]","Q\\dy\\u [\\A\\u-1\\d]",50,1); mcs_proj($R0,$NP,2, $qx_mc->sum/$npts, $qy_mc->sum/$npts,pdl([0,1,3]),pdl([0,1])); pgpanl(1,2); my $offset=-1; pgmtxt("t",$offset-0*1.2,.0,0.0,"Bragg (Gaussian) Half Widths"); pgmtxt("t",$offset-1*1.2,0.2,0.0,"\\gDQ\\dx\\u = " . int(2.3548/sqrt($res_mat->at(0,0))*1e4)/1e4 . " \\A\\u-1\\d"); pgmtxt("t",$offset-2*1.2,0.2,0.0,"\\gDQ\\dy\\u = " . int(2.3548/sqrt($res_mat->at(1,1))*1e4)/1e4 . " \\A\\u-1\\d"); pgmtxt("t",$offset-3*1.2,0.2,0.0,"\\gDQ\\dz\\u = " . int(2.3548/sqrt($res_mat->at(2,2))*1e4)/1e4 . " \\A\\u-1\\d"); pgmtxt("t",$offset-4*1.2,0.2,0.0,"\\gD\\gw = " . int(2.3548/sqrt($res_mat->at(3,3))*1e4)/1e4 . " meV"); pgmtxt("t",$offset-6*1.2,0.0,0.0,"Resolution matrix [Q\\dx\\u Q\\dy\\u Q\\dz\\u \\gw]:"); $pos = matout($offset-7*1.2, $res_mat); pgmtxt("t",$pos+$offset-0*1.2,.0,0.0,"Covariance matrix [Q\\dx\\u Q\\dy\\u Q\\dz\\u \\gw]:"); $pos = matout($pos+$offset-1*1.2, $C_t); pgpanl(2,2); pgmtxt("t",$offset-0*1.2,0.0,0.0,"File: $filename"); my $time=gmtime; pgmtxt("t",$offset-1*1.2,0.0,0.0,"Date: $time"); pgmtxt("t",$offset-2*1.2,0.0,0.0,"X along in plane"); pgmtxt("t",$offset-3*1.2,0.0,0.0,"Y perp. to X in plane, Z upwards"); pgpanl(3,2); my $i; my $j=0; my $shift=0.0; pgmtxt("t",$offset,0.0,0.0,"Instrument simulation parameters:"); foreach $i (keys %{$si->{'Params'}}) { $j = $j+1; pgmtxt("t",$offset-$j*1.2,$shift,0.0,$i . " = " . $si->{'Params'}{$i}); if ($j > 20) { $shift = $shift+0.5; $j=0; } } if ($j == 0 && $shift == 0) { pgmtxt("t",$offset-2*1.2,0.0,0.0,"None"); } } sub chol { my ($A) = @_; my ($i,$j,$k,$L,$n,$n2,$li,$lj,$v); ($n,$n2) = $A->dims; die "Must be square matrix" unless $n==$n2; $L = zeroes $n,$n; $li = $lj = pdl []; # Handle special case for i=0 for($i=0; $i<$n; $i++) { $li = $L->mslice([0,$i-1],[$i]) if $i; $v = $A->at($i,$i) - sum($li*$li); die "Not positive definite" unless $v >= 0; $L->set($i,$i, sqrt($v)); for($j=$i+1; $j<$n; $j++) { $lj = $L->mslice([0,$i-1],[$j]) if $i; $L->set($i,$j, ($A->at($i,$j) - sum($li*$lj))/$L->at($i,$i)); } } return $L; } sub q_hist2 { my ($x,$y,$xl,$yl,$npts,$plot_wedge) = @_; ($xmin,$xmax) = minmax($x); ($ymin,$ymax) = minmax($y); $dx=($xmax-$xmin)/$npts; $dy=($ymax-$ymin)/$npts; my $tr; if (defined(&label_axes)) { $tr = pdl [$xmin + $dx/2, $dx, 0, $ymin + $dy/2, 0, $dy]; } else { $tr = cat $xmin + $dx/2, $dx, pdl(0), $ymin + $dy/2, pdl(0), $dy; } $hxy = histogram2d($x, $y, $dx, $xmin, $npts, $dy, $ymin, $npts); my ($min, $max) = (min($hxy), max($hxy)); if ($min == $max) { if($min == 0) { $max = 1; } else { $min = 0.9*$min; $max = 0.9*$max; } } my $ramp = pdl [[ 0, 1/8, 3/8, 5/8, 7/8, 8/8], [ 0, 0, 0, 1, 1, .5], [ 0, 0, 1, 1, 0, 0], [.5, 1, 1, 0, 0, 0]]; my $numcol = 64; # now do the plottings pgswin($xmin,$xmax,$ymin,$ymax); pgscir(16,16+$numcol-1); ctab $ramp; # If using the black&white postscript driver, swap foreground and # background when doing the image to get more printer-friendly # output. my ($buf, $len); my ($r0, $g0, $b0, $r1, $g1, $b1); pgqinf("TYPE", $buf, $len); if($buf =~ /^V?PS$/i) { pgqcr(0, $r0, $g0, $b0); pgqcr(1, $r1, $g1, $b1); pgscr(0, $r1, $g1, $b1); pgscr(1, $r0, $g0, $b0); } imag $hxy, $min, $max, $tr; if ($plot_wedge) { pgwedg("RI", 0.5, 3.0, $min, $max, ' '); } if($buf =~ /^V?PS$/i) { pgscr(0, $r0, $g0, $b0); pgscr(1, $r1, $g1, $b1); } pglab($xl, $yl,""); } sub matout { my ($pos,$x) = @_; my @lines = split("\n","$x"); # shift(@lines);shift(@lines);pop(@lines); for(@lines) { if(m'\[([^]]*)\]') { pgmtxt("t",$pos,0.0,0.0,$1); $pos-= 1.2; } } return $pos; } # The rest of this file is converted from rescal5 matlab code. sub rot_elip { my ($a,$b,$phi) = @_; my($n,$x,$y,$s,$c,$th); $n = 100; $th = sequence($n+1)/$n*2*$PI; $x = $a*cos($th); $y = $b*sin($th); $c = cos($phi); $s = sin($phi); $th = $x*$c - $y*$s; $y = $x*$s + $y*$c; $x = $th; return ($x,$y); } sub rc_int { my ($i,$r0,$m) = @_; my ($n1,$n2,$r,$sel,$b,$mp,$new); ($n1,$n2) = $m->dims; die "Must have square input matrix" unless $n1==$n2; $r = sqrt(2*$PI/$m->at($i,$i))*$r0; $sel = pdl [0..$i-1,$i+1..$n1-1]; $b = $m->slice(",($i)") + $m->slice("($i),"); $b = $b->dice($sel); $mp = zeroes $n1-1,$n2-1; if($i > 0) { $mp = $mp->ins($m->mslice([0,$i-1],[0,$i-1]),0,0); } if($i < $n1 - 1) { $mp = $mp->ins($m->mslice([$i+1,$n1-1],[$i+1,$n2-1]),$i,$i); } if($i > 0 && $i < $n1 - 1) { $mp = $mp->ins($m->mslice([0,$i-1],[$i+1,$n2-1]),0,$i); $mp = $mp->ins($m->mslice([$i+1,$n1-1],[0,$i-1]),$i,0); } $new = $mp - 1/(4*$m->at($i,$i))* PDL::Primitive::matmult($b->dummy(0),$b->dummy(1)); return ($r, $new); } sub mcs_proj { my ($R0,$A,$index,$x0,$y0,$sel1,$sel2) = @_; my($B,$R0P,$MP,$x,$y); $B = $A->dice($sel1,$sel1); ($R0P,$MP) = rc_int($index,$R0,$B); ($x,$y) = proj_elip($MP); #poly($x,$y, {COLOUR => RED}); hold; line($x+$x0,$y+$y0,{COLOUR => BLACK}); ($x,$y) = proj_elip($A->dice($sel2,$sel2)); #poly($x,$y, {COLOUR => GREEN}); line($x+$x0,$y+$y0,{COLOUR => BLACK, LINESTYLE => 'DOT-DASH'}); rel; } sub proj_elip { my ($MP) = @_; my ($const,$theta,$S,$MP2,$hwhm_xp,$hwhm_yp,$x,$y); $const = 1.17741; $theta = 0.5*atan(2*$MP->at(0,1)/($MP->at(0,0)-$MP->at(1,1))); $S = cat(cat(cos($theta), sin($theta)), cat(-sin($theta), cos($theta))); $MP2 = inner2t($S->transpose,$MP,$S); $hwhm_xp=$const/sqrt($MP2->at(0,0)); $hwhm_yp=$const/sqrt($MP2->at(1,1)); ($x,$y) = rot_elip($hwhm_xp,$hwhm_yp,$theta); return ($x,$y); } # Start of mcresplot program ===================================================== my $cc; my $filename; my $interactive=1; for($i = 0; $i < @ARGV; $i++) { $_ = $ARGV[$i]; # Options specific to mcplot. if(/^-psc$/ || /^-c$/) { $cc = "c"; $interactive=0; } elsif(/^-ps$/ || /^-p$/) { $cc = "p"; $interactive=0; } elsif(/^-gif$/ || /^-g$/) { $cc = "g"; $interactive=0; } elsif(/^--help$/ || /^-h$/ || /^-v$/) { print "mcresplot [-ps|-psc|-gif|-v] \n"; print " The FILE to be used by mcresplot is generated when using Res_sample\n"; print " at the sample position, and Res_monitor afterwards.\n"; print " Plots the instrument resolution function (projections).\n"; print " When using -ps -psc -gif, the program writes the hardcopy file\n"; print " and then exits.\n"; print "SEE ALSO: mcstas, mcdoc, mcplot, mcrun, mcgui, mcresplot, mcstas2vitess\n"; print "DOC: Please visit http://www.mcstas.org/\n"; exit; } else { $filename = $ARGV[$i]; } } die "mcresplot \n" unless @ARGV; #read resolution data my ($qx,$qy,$qz,$w,$p,$C_t,$res_mat,$size) = read_mcstas_res($filename); # now get parameter list (if any) my $simulation_info; $simulation_info =read_mcstas_info($filename); # now either output direct and exit, or plot xwin and wait for exit if ($interactive) { print "Type 'P' 'C' or 'G' (in graphics window) for hardcopy, 'Q' to quit.\n"; } for (;;) { if($cc =~ /[pcg]/i) { # Hardcopy? my $ext="ps"; my $dev = ($cc =~ /c/i) ? "cps" : "ps"; if($cc =~ /g/i) { $dev = "gif"; $ext="gif"; } my $fileout = "$filename.$ext"; plot_mcstas_res($filename, "$fileout/$dev", $qx,$qy,$qz,$w,$p,$C_t,$res_mat,$size,0,$simulation_info); print "Wrote file '$fileout' ($dev)\n"; } if ($interactive == 0) { $cc = "q"; } else { my ($ax,$ay,$cx,$cy) = (0,0,0,0); plot_mcstas_res($filename, "/xwin", $qx,$qy,$qz,$w,$p,$C_t,$res_mat,$size,1,$simulation_info); pgband(0, 0, $ax, $ay, $cx, $cy, $cc); } last if $cc =~ /[xq]/i; } if (defined(&close_window)) { close_window(); } else { pgclos(); } 1;