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NWChem/QA/nwparse.pl

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#
# $Id$
#
#
# perl script to parse nwchem output files
#
# The script is envoked with the command:
# perl nwparse.pl [-h||-H||-help] [-d] [-q] [-s suffix] nwchem_output_file_1 [nwchem_output_file_2 ...]
#
#
# Written: 4/21/97
# By: Ricky A. Kendall
# High Performance Computational Chemistry Group
# Theory Modeling and Simulation Program
# Environmental Molecular Sciences Laboratory
# Pacific Northwest National Laboratory
# P.O. Box 999
# Richland, WA 99352-0999
#
$quiet = 0;
$debug = 0;
$num_argv = @ARGV;
if ($num_argv == 0) {
&Usage;
die "fatal error: no file to parse\n";
}
$suffix = '.nwparse';
#
# parse optional arguments
# 1) -d
# 2) -s suffix
# 3) -q
@FILES_TO_PARSE = ();
$get_suffix = 0;
foreach $argument (@ARGV) {
if ($get_suffix){
$suffix = $argument;
if (!($suffix =~ /^\./)) {$suffix = '.' . $suffix;}
$get_suffix = 0;
}
elsif ($argument eq '-h' || $argument eq '-help' || $argument eq '-H'){
&Usage; exit 0;}
elsif ($argument eq '-d') {print "debug: debug turned on at command line\n";$debug = 1;}
elsif ($argument eq '-s') {$get_suffix = 1;}
elsif ($argument eq '-q') {$quiet = 1;}
elsif ($argument =~ /^-/) {print "\n\nUnrecognized argument: $argument\n";die "fatal error";}
else {push(@FILES_TO_PARSE,$argument);}
}
if ($debug) {$quiet =0;}
if ($debug) {
print "\ndebug:number of arguments: $num_argv\n\n";print "debug: arguments @ARGV";
print "\ndebug: suffix is $suffix\n";
print "\ndebug: files to parse @FILES_TO_PARSE";
}
foreach $filename (@FILES_TO_PARSE) {
@atoms = ();
@coords = ();
@grads = ();
if ($debug) {print "\ndebug: file to open is $filename\n";}
open(FILE_TO_PARSE,$filename) || die "fatal error: Could not open file:$filename\n";
$fileout = '>' . $filename . $suffix ;
if ($debug) {print "\ndebug: file for parsed output is: $fileout\n";}
open(FILE_OUTPUT,$fileout) || die "fatal error: Could not open file:$fileout\n";
$sgroup = 0;
$selcipt_block = 0;
$gradient_block = 0;
$dirdyv_block = 0;
$lines = 0 ;
while (<FILE_TO_PARSE>){
$lines ++;
if ($selcipt_block && /^\s*$/) {
$selcipt_block = 0;
$num_energies = @ci_energy;
$num_test = @pt_correc;
if ($num_test != $num_energies) {
die "number of ci+pt energies different than number of corrections\n";
}
$num_test = @cipt_ene;
if ($num_test != $num_energies) {
die "number of ci+pt energies different than number of summed ci+pt energies\n";
}
$num_test = @pt_norm;
if ($num_test != $num_energies) {
die "number of ci+pt energies different than number of pt norms\n";
}
if (! $quiet) {
printf " ci energy pt correction ci+pt energy PT norm\n";
printf " ---------- ------------- ------------ -------\n";
}
printf FILE_OUTPUT "ci energy pt correction ci+pt energy PT norm\n";
printf FILE_OUTPUT "---------- ------------- ------------ -------\n";
for ($itok = 0;$itok < $num_energies; $itok++){
if (! $quiet){
printf "%11.5f %13.5f %12.5f %7.3f\n",
set_to_digits($ci_energy[$itok],5),
set_to_digits($pt_correc[$itok],5),
set_to_digits($cipt_ene[$itok],5),
set_to_digits($pt_norm[$itok],3);
}
printf FILE_OUTPUT "%11.5f %13.5f %12.5f %7.3f\n",
set_to_digits($ci_energy[$itok],5),
set_to_digits($pt_correc[$itok],5),
set_to_digits($cipt_ene[$itok],5),
set_to_digits($pt_norm[$itok],3);
}
}
if ($gradient_block && /^\s*$/) {
$gradient_block = 0;
$num_atoms = @atoms;
$num_grads = @grads;
$num_coords = @coords;
if (($num_grads/3) != $num_atoms){
print " num_grads = $num_grads\n";
print " num_atoms = $num_atoms\n";
die " fatal error ";
}
if (($num_coords/3) != $num_atoms){
print " num_coords = $num_coords\n";
print " num_atoms = $num_atoms\n";
die " fatal error ";
}
if ($debug){
print "debug: number of atoms: $num_atoms @atoms\n";
print "debug: number of grads: $num_grads @grads\n";
print "debug: number of coords: $num_coords @coords\n";
}
# SSSSSSSSSS FFFFFFFFFF FFFFFFFFFF FFFFFFFFFF
if (! $quiet) {
printf " Atoms Coordinates:\n";
}
printf FILE_OUTPUT " Atoms Coordinates:\n";
for ($iatom=0;$iatom < $num_atoms; $iatom++){
$indx1 = $iatom*3 ;
$indx2 = $indx1 + 1;
$indx3 = $indx1 + 2;
if (! $quiet) {
printf " %10s %10.3f %10.3f %10.3f\n",
$atoms[$iatom],
set_to_digits($coords[$indx1],4),
set_to_digits($coords[$indx2],4),
set_to_digits($coords[$indx3],4) ;
}
printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n",
$atoms[$iatom],
set_to_digits($coords[$indx1],4),
set_to_digits($coords[$indx2],4),
set_to_digits($coords[$indx3],4);
}
# SSSSSSSSSS FFFFFFFFFF FFFFFFFFFF FFFFFFFFFF
if (! $quiet) {
printf " Atoms Gradients:\n";
}
printf FILE_OUTPUT " Atoms Gradients:\n";
for ($iatom=0;$iatom < $num_atoms; $iatom++){
$indx1 = $iatom*3 ;
$indx2 = $indx1 + 1;
$indx3 = $indx1 + 2;
if (! $quiet) {
printf " %10s %10.3f %10.3f %10.3f\n",
$atoms[$iatom],
set_to_digits($grads[$indx1],3),
set_to_digits($grads[$indx2],3),
set_to_digits($grads[$indx3],3);
}
printf FILE_OUTPUT " %10s %10.3f %10.3f %10.3f\n",
$atoms[$iatom],
set_to_digits($grads[$indx1],3),
set_to_digits($grads[$indx2],3),
set_to_digits($grads[$indx3],3);
}
@atoms = ();
@coords = ();
@grads = ();
}
next if /^\s*$/;
if (/failed/i || /warning/i) {
print $_;
}
if (/^ Creating groups/) {
# This calculation used GA subgroups. As a result the output will
# be messy (the root processes of each subgroup write to stdout).
# So we need to suppress most of the data and pick out only those
# that come in a deterministic order.
$sgroup = 1;
}
if (/^ P.Frequency/){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if (! $quiet) {
printf "%s", @line_tokens[0];
}
printf FILE_OUTPUT "%s", @line_tokens[0];
for($itok = 1;$itok < $num_line_tokens; $itok++){
if (! $quiet) {
printf "%10.0f ", set_to_digits(@line_tokens[$itok],0);
}
printf FILE_OUTPUT "%10.0f ", set_to_digits(@line_tokens[$itok],0);
}
if (! $quiet) {
printf "\n";
}
printf FILE_OUTPUT "\n";
}
if (/^1-e int/){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if (! $quiet) {
printf "%s %s ", @line_tokens[0], @line_tokens[1];
printf "%5d%5d ", @line_tokens[2], @line_tokens[3];
printf " %16.8f", set_to_digits(@line_tokens[4],8);
}
printf FILE_OUTPUT "%s %s ", @line_tokens[0], @line_tokens[1];
printf FILE_OUTPUT "%5d%5d ", @line_tokens[2], @line_tokens[3];
printf FILE_OUTPUT " %17.9f", set_to_digits(@line_tokens[4],9);
if (! $quiet) {
printf "\n";
}
printf FILE_OUTPUT "\n";
}
if (/^ Root / && (/ singlet / || / triplet /)){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if (! $quiet) {
printf "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2];
printf "% 0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5];
printf "% 0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7];
}
printf FILE_OUTPUT "%s %d %s", @line_tokens[0], @line_tokens[1], @line_tokens[2];
printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[4],3), @line_tokens[5];
printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[6],2), @line_tokens[7];
}
if (/^ Root / && !(/ singlet / || / triplet /)){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if (! $quiet) {
printf "%s %d", @line_tokens[0], @line_tokens[1];
printf "% 0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4];
printf "% 0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6];
}
printf FILE_OUTPUT "%s %d", @line_tokens[0], @line_tokens[1];
printf FILE_OUTPUT " %0.3f %s", set_to_digits(@line_tokens[3],3), @line_tokens[4];
printf FILE_OUTPUT " %0.2f %s\n", set_to_digits(@line_tokens[5],2), @line_tokens[6];
}
if (/Zero-Point correction to Energy/) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-5); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
printf FILE_OUTPUT "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
if (/nuclear/ && /repulsion/ && /energy/){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
printf FILE_OUTPUT "%.2f\n", set_to_digits(@line_tokens[$itok],2);
}
if (! $sgroup) {
if (/Total/ && /energy/) {
if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.5f\n", set_to_digits(@line_tokens[$itok],5);
}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],5);
}
}
}
if (! $sgroup) {
if (/Total/ && /energy/) {
if ( /PSPW/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.5f\n", set_to_digits(@line_tokens[$itok],4);
}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4);
}
}
}
if (! $sgroup) {
if (/total/ && /energy/) {
if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.7f\n", set_to_digits(@line_tokens[$itok],7);
}
printf FILE_OUTPUT "%.7f\n", set_to_digits(@line_tokens[$itok],7);
}
}
}
if (!$sgroup) {
if (/\@GW/) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0; $itok <($num_line_tokens-2); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
if (!$quiet) {
printf "%.2f\n", set_to_digits(@line_tokens[$itok],2);
}
printf FILE_OUTPUT "%.2f\n", set_to_digits(@line_tokens[$itok],2);
}
}
if (!$sgroup) {
if (/rt\_tddft/ && /Etot/) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0; $itok <($num_line_tokens-3); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
if (!$quiet) {
printf "%.4f\n", set_to_digits(@line_tokens[$itok],4);
}
printf FILE_OUTPUT "%.4f\n", set_to_digits(@line_tokens[$itok],4);
}
}
if (/Excitation energy/ || /Rotatory / || /IBO loc: largest element in /) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
printf FILE_OUTPUT "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
if (/MR-BWCCSD energy/ || (/BW-MRCCSD/ && /a posteriori/) || /MR-MkCCSD energy/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.10f\n", set_to_digits(@line_tokens[$itok],10);
}
printf FILE_OUTPUT "%.10f\n", set_to_digits(@line_tokens[$itok],10);
}
if (/sotropic =/ || /anisotropy =/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
printf FILE_OUTPUT "%.3f\n", set_to_digits(@line_tokens[$itok],3);
}
if ( /average: /) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
if (! $quiet) {
printf "%s ", @line_tokens[$itok];
}
#printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
# *** Assumes $itok was incremented above
if (! $quiet) {
printf "%s %.3f %s %s %.3f\n", @line_tokens[0], 0+@line_tokens[1], @line_tokens[2], @line_tokens[3], 0+@line_tokens[4];
}
# zeros are added to avoid diffs resulting from -0.000 versus 0.000 after rounding
printf FILE_OUTPUT "%s %.3f %s %s %.3f\n", @line_tokens[0], 0+@line_tokens[1], @line_tokens[2], @line_tokens[3], 0+@line_tokens[4];
}
if (/DMX/ || /DMY/ || /DMZ/ ) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if ($num_line_tokens == 4) {
if (! $quiet ) {
printf "%s ", @line_tokens[0];
printf "%.3f\n", set_to_digits(@line_tokens[1],3);
printf "%s ", @line_tokens[2];
printf "%.3f\n", set_to_digits(@line_tokens[3],3);
}
printf FILE_OUTPUT "%s ", @line_tokens[0];
printf FILE_OUTPUT "%.3f\n", set_to_digits(@line_tokens[1],3);
printf FILE_OUTPUT "%s ", @line_tokens[2];
printf FILE_OUTPUT "%.3f\n", set_to_digits(@line_tokens[3],3);
}
}
if ((/XX/ || /YY/ || /ZZ/ || /XY/ || /XZ/ || /YZ/) && !/Transition/) {
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
if ($num_line_tokens == 4) {
if (! $quiet ) {
printf "%s ", @line_tokens[0];
for($itok = 1;$itok < $num_line_tokens; $itok++){
# if (abs(@line_tokens[$itok]) < 0.0005) {
# printf "%.3f ", abs(@line_tokens[$itok]);
# } else {
#old printf "%.3f ", @line_tokens[$itok];
printf "%.3f ", set_to_digits(@line_tokens[$itok],3);
# }
}
printf "\n";
}
printf FILE_OUTPUT "%s ", @line_tokens[0];
for($itok = 1;$itok < $num_line_tokens; $itok++){
# if (abs(@line_tokens[$itok]) < 0.0005) {
# printf FILE_OUTPUT "%.3f ", abs(@line_tokens[$itok]);
# } else {
printf FILE_OUTPUT "%.3f ", set_to_digits(@line_tokens[$itok],3);
#old printf FILE_OUTPUT "%.3f ", @line_tokens[$itok];
# }
}
printf FILE_OUTPUT "\n";
}
}
if ($gradient_block == 2) {
if ($debug) {print "debug:g3: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {print "debug:num tok: $num_line_tokens\n"};
if ($num_line_tokens == 8) {
push(@atoms, $line_tokens[1]);
push(@coords,@line_tokens[2..4]);
push(@grads, @line_tokens[5..7]) ;
if ($debug) {
$num_atoms = @atoms;
print " number of atoms: $num_atoms @atoms\n";
$num_grads = @grads;
print " number of grads: $num_grads @grads\n";
$num_coords = @coords;
print " number of coords: $num_coords @coords\n";
}
}
else {print "possible bad gradient block\n";}
}
if (! $sgroup) {
if (/atom coordinates gradient/){
@atoms = ();
@coords = ();
@grads = ();
$gradient_block = 1;
if ($debug) {print "debug:g1: $_";}
}
}
if (/x y z x y z/){
if ($debug) {print "debug:g2: gradient_block is $gradient_block\n";}
if ($gradient_block == 1){
$gradient_block++ ;
if ($debug) {print "debug:g2: $_";}
}
}
if ($selcipt_block == 2){
if ($debug){print "debug:selci get info block: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {print "debug:num tok: $num_line_tokens\n"};
if ($num_line_tokens == 5){
push(@ci_energy, $line_tokens[1]);
push(@pt_correc, $line_tokens[2]);
push(@cipt_ene, $line_tokens[3]);
push(@pt_norm, $line_tokens[4]);
}
else {print "possible bad selci or selci+pt energy block\n";}
}
if (/^ EN\|/ || /^ MP\|/) {
if ($selcipt_block == 1){
@ci_energy = ();
@pt_correc = ();
@cipt_ene = ();
@pt_norm = ();
}
$selcipt_block++ ;
if ($debug) {print "debug:selcipt inc:$selcipt_block: line: $_";}
}
if (/^ Root/ && /final energy/){
if ($debug) {print "\ndebug: $_";}
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($debug) {
print "debug:line_tokens: @line_tokens \n";
print "debug:number : $num_line_tokens \n";
}
for ($itok = 0; $itok < ($num_line_tokens - 1); $itok++){
if ($itok == 1) {
if (! $quiet) {printf "%4d ", @line_tokens[$itok];}
printf FILE_OUTPUT "%4d ", @line_tokens[$itok];
}
else{
if (! $quiet) {printf "%s ", @line_tokens[$itok];}
printf FILE_OUTPUT "%s ", @line_tokens[$itok];
}
}
if (! $quiet){printf "%.5f\n", set_to_digits(@line_tokens[$itok],5);}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],5);
}
if ($dirdyv_block && /drdy_NWChem has finished/){
# Found end of DIRDYVTST block
$dirdyv_block = 0;
}
if ($dirdyv_block) {
@line_tokens = split(' ');
$num_line_tokens = @line_tokens;
if ($num_line_tokens != 4) {
printf FILE_OUTPUT "%s ",@line_tokens[0];
for ($itok = 1; $itok < ($num_line_tokens - 1); $itok++){
printf FILE_OUTPUT "%.5f ", set_to_digits(@line_tokens[$itok],5);
}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],5);
} else {
for ($itok = 0; $itok < ($num_line_tokens - 1); $itok++){
printf FILE_OUTPUT "%.5f ", set_to_digits(@line_tokens[$itok],5);
}
printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],5);
}
}
if (/s \(au\) frequencies \(cm\^-1\)/) {
# Found a DIRDYVTST block
$dirdyv_block = 1;
}
}
#
#
#
if (! $quiet){
print "nwparse.pl: parsed $lines in file $filename sent output to $fileout \n";
}
#
# done close input and output files
#
close(FILE_TO_PARSE);
close(FILE_OUPUT);
}
sub Usage
{
print "\n\nUsage: perl nwparse.pl [-h||-H||-help] [-d] [-q] [-s suffix] nwchem_output_file_1 [nwchem_output_file_2 ...]\n\n";
print " -d := debug mode\n";
print " -q := quiet mode (nothing to stdout) **\n";
print " -s := override default suffix of .nwparse to user supplied 'suffix'\n";
print " -h := prints this help message (equivalent to -help or -H)\n";
print "\n **:Note: if -d is set -q is ignored\n";
}
sub set_to_digits
{
$value = shift;
$digits = shift;
for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;}
if ($value < 0.0) {$value -= 0.5;}
else {$value += 0.5;}
$value = int ($value);
for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;}
if (abs($value) == 0.0) {$value = 0.0;}
return $value;
}
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