Fix cmake 3.1 warnings with MSVC
[gromacs.git] / scripts / demux.pl
blobf8e2f558ff8c63b1b4ba3cb47ad6ef501dd9bdda
1 #!/usr/bin/perl -w
3 # in: input filename
4 $in = shift || die("Please specify input filename");
5 # If your exchange was every N ps and you saved every M ps you can make for
6 # the missing frames by setting extra to (N/M - 1). If N/M is not integer,
7 # you're out of luck and you will not be able to demux your trajectories at all.
8 $extra = shift || 0;
9 $ndx = "replica_index.xvg";
10 $temp = "replica_temp.xvg";
12 @comm = ("-----------------------------------------------------------------",
13 "Going to read a file containing the exchange information from",
14 "your mdrun log file ($in).",
15 "This will produce a file ($ndx) suitable for",
16 "demultiplexing your trajectories using trjcat,",
17 "as well as a replica temperature file ($temp).",
18 "Each entry in the log file will be copied $extra times.",
19 "-----------------------------------------------------------------");
20 for($c=0; ($c<=$#comm); $c++) {
21 printf("$comm[$c]\n");
24 # Open input and output files
25 open (IN_FILE,"$in") || die ("Cannot open input file $in");
26 open (NDX,">$ndx") || die("Opening $ndx for writing");
27 open (TEMP,">$temp") || die("Opening $temp for writing");
30 sub pr_order {
31 my $t = shift;
32 my $nrepl = shift;
33 printf(NDX "%-20g",$t);
34 for(my $k=0; ($k<$nrepl); $k++) {
35 my $oo = shift;
36 printf(NDX " %3d",$oo);
38 printf(NDX "\n");
41 sub pr_revorder {
42 my $t = shift;
43 my $nrepl = shift;
44 printf(TEMP "%-20g",$t);
45 for(my $k=0; ($k<$nrepl); $k++) {
46 my $oo = shift;
47 printf(TEMP " %3d",$oo);
49 printf(TEMP "\n");
52 $nrepl = 0;
53 $init = 0;
54 $tstep = 0;
55 $nline = 0;
56 $tinit = 0;
57 while ($line = <IN_FILE>) {
58 chomp($line);
60 if (index($line,"init_t") >= 0) {
61 @log_line = split (' ',$line);
62 $tinit = $log_line[2];
64 if (index($line,"Repl") == 0) {
65 @log_line = split (' ',$line);
66 if (index($line,"There") >= 0) {
67 $nrepl = $log_line[3];
69 elsif (index($line,"time") >= 0) {
70 $tstep = $log_line[6];
72 elsif ((index($line,"Repl ex") == 0) && ($nrepl == 0)) {
73 # Determine number of replicas from the exchange information
74 printf("%s\n%s\n",
75 "WARNING: I did not find a statement about number of replicas",
76 "I will try to determine it from the exchange information.");
77 for($k=2; ($k<=$#log_line); $k++) {
78 if ($log_line[$k] ne "x") {
79 $nrepl++;
83 if (($init == 0) && ($nrepl > 0)) {
84 printf("There are $nrepl replicas.\n");
86 @order = ();
87 @revorder = ();
88 for($k=0; ($k<$nrepl); $k++) {
89 $order[$k] = $k;
90 $revorder[$k] = $k;
92 for($ee=0; ($ee<=$extra); $ee++) {
93 pr_order($tinit+$ee,$nrepl,@order);
94 pr_revorder($tinit+$ee,$nrepl,@revorder);
95 $nline++;
97 $init = 1;
100 if (index($line,"Repl ex") == 0) {
101 $k = 0;
102 for($m=3; ($m<$#log_line); $m++) {
103 if ($log_line[$m] eq "x") {
104 $revorder[$order[$k]] = $k+1;
105 $revorder[$order[$k+1]] = $k;
106 $tmp = $order[$k];
107 $order[$k] = $order[$k+1];
108 $order[$k+1] = $tmp;
109 # printf ("Swapping %d and %d on line %d\n",$k,$k+1,$line_number);
111 else {
112 $k++;
115 for($ee=0; ($ee<=$extra); $ee++) {
116 pr_order($tstep+$ee,$nrepl,@order);
117 pr_revorder($tstep+$ee,$nrepl,@revorder);
118 $nline++;
123 close IN_FILE;
124 close NDX;
125 close TEMP;
127 printf ("Finished writing $ndx and $temp with %d lines\n",$nline);