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lib/Chemistry/ESPT/Gfchk.pm  view on Meta::CPAN

	$fchk->{CHARGE} = undef;
	$fchk->{EIGEN} = [];
	$fchk->{EELEC} = undef;		# electronic energy
	$fchk->{ESCF} = undef;		# SCF energy
	$fchk->{EINFO} = "E(elec)";	# total energy description
	$fchk->{GRADIENT} = [];
	$fchk->{HESSIAN} = [];		# lower triangle only
	$fchk->{HOMO} = undef;
	$fchk->{MASS} = undef;		# atomic masses
	$fchk->{NREDINT} = 0;		# number of red. internals
	$fchk->{REDINTANGLE} = 0;	# Redundant internal angles
	$fchk->{REDINTBOND} = 0;	# Redundant internal bonds
	$fchk->{REDINTCOORD} = [];	# Redundant internal coordinates
	$fchk->{REDINTDIHEDRAL} = 0;	# Redundant internal dihedrals
	$fchk->{REDINTGRADIENT} = [];	# Redundant internal gradient
	$fchk->{REDINTHESSIAN} = [];	# Redundant internal hessian
	$fchk->{SSQUARED} = [];		# <S**2>

	bless($fchk, $class);
	return $fchk;
}


## methods ##

=item B<$fchk-E<gt>analyze(filename [spin])>
    
Analyze the spin results in file called filename.  Spin defaults to Alpha.

=cut

# set filename & spin then digest the file
sub analyze : method {
	my $fchk = shift;
	$fchk->prepare(@_);
	$fchk->_digest();
	return;
}


## subroutines ##

sub _digest {

my $fchk = shift;

# flags & counters
my $atomflag = 0;
my $atomtot = 0;
my $cartflag = 0;
my $carttot = 0;
my $col = 0;
my $counter = 0;
my $eigenflag = 0;
my $eigentot = 0;
my $geomcount = 0;
my $gradientflag = 0;
my $hessflag = 0;
my $hesstot = 0;
my $irccoord = 0;
my $ircdata = 0;
my $ircflag = 0;
my $ircgeomflag = 0;
my $ircgradientflag = 0;
my $ircresults = 0;
my $ircresultsflag = 0;
my $redinttot = 0;
my $redintflag = 0;
my $redintgradientflag = 0;
my $redinthessflag = 0;
my $redinthesstot = 0;
my $row = 0;
my $rparsed = 0;
my $Titleflag = 0;
my $Cflag = 0;
my $weightflag = 0;

# open filename for reading or display error
open(FCHKFILE,$fchk->{FILENAME}) || die "Could not read $fchk->{FILENAME}\n$!\n";

# quick check for IRC data since IRC data ends up at 
# the end of the fchk file.  This is not the most 
# elegant way to do this, but works for now. -JLS
while (<FCHKFILE>) {
        # skip blank lines
        next if /^$/;

	# check for IRC data and get # of IRC points
	# grow IRC arrays according to results
	# remember that arrays indices start at 0
	if ( /^IRC\sNumber\sof\sgeometries\s+I\s+N=\s+\d+/ ) {
		$ircflag = 1;
		next;
	}
	if ( $ircflag == 1 && /^\s+(\d+)/ ) {
		$ircflag = 0;
		$fchk->{IRCPOINTS} = $1;
		$#{$fchk->{IRCCOORD}} = $1 - 1;
		$#{$fchk->{IRCGRADIENT}} = $1 - 1;
		last;
	}
}

# rewind file
seek(FCHKFILE, 0, 0);		

# grab everything which may be useful
while (<FCHKFILE>){
	# skip blank lines
	next if /^$/;

	# title which is the first line
	# only the first 72 characters are present as of G03
	if ( $Titleflag == 0 ) {
		chomp($_);
		s/\s+$//;
		$fchk->{TITLE} = $_;
		$Titleflag = 1;
		next;
	}
	# Job Type, Method, & Basis