perl_debug.IgH
entering CODE(0x1f7ff60)
exited CODE(0x1f7ff60)
entering CODE(0x20c2378)
71: use strict;
71: use strict;
71: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x20c2378)
entering CODE(0x2384df8)
161: use CsgFunctions;
entering CODE(0x20dfa10)
18: use strict;
18: use strict;
18: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x20dfa10)
entering CODE(0x20dfa70)
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
entering vars::import
11: my $callpack = caller;
12: my (undef, @imports) = @_;
13: my ($sym, $ch);
14: foreach (@imports) {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
exited vars::import
exited CODE(0x20dfa70)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/CsgFunctions.pm.
20: require Exporter;
23: @ISA = qw(Exporter);
24: @EXPORT = qw(csg_function_help readin_table readin_data saveto_table saveto_table_err readin_table_err);
146: 1;
161: use CsgFunctions;
161: use CsgFunctions;
entering Exporter::import
29: my $pkg = shift;
30: my $callpkg = caller($ExportLevel);
32: if ($pkg eq "Exporter" and @_ and $_[0] eq "import") {
38: my $exports = \@{"$pkg\::EXPORT"};
38: my $exports = \@{"$pkg\::EXPORT"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
42: return export $pkg, $callpkg, @_
43: if $Verbose or $Debug or $fail && @$fail > 1;
44: my $export_cache = ($Cache{$pkg} ||= {});
45: my $args = @_ or @_ = @$exports;
47: if ($args and not %$export_cache) {
51: my $heavy;
54: if ($args or $fail) {
55: ($heavy = (/\W/ or $args and not exists $export_cache->{$_}
56: or $fail and @$fail and $_ eq $fail->[0])) and last
60: foreach (@_);
62: return export $pkg, $callpkg, ($args ? @_ : ()) if $heavy;
64: sub {require Carp; &Carp::carp} if not $SIG{__WARN__};
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
exited Exporter::import
exited CODE(0x2384df8)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/table_extrapolate.pl.
73: $_=$0;
74: s#^.*/##;
75: my $progname=$_;
76: my $usage="Usage: $progname [OPTIONS] <in> <out>";
78: my $avgpoints = 3;
79: my $function="quadratic";
80: my $region = "leftright";
81: my $flag_update ="yes";
82: our $curv = 10000.0; # curvature for quadratic extrapolation
85: while ((defined ($ARGV[0])) and ($ARGV[0] =~ /^-./))
86: {
87: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
97: if($ARGV[0] eq "--avgpoints") {
103: $function = $ARGV[1];
104: shift(@ARGV);
105: shift(@ARGV);
87: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
97: if($ARGV[0] eq "--avgpoints") {
98: $avgpoints = $ARGV[1];
99: shift(@ARGV);
100: shift(@ARGV);
87: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
97: if($ARGV[0] eq "--avgpoints") {
108: $region = $ARGV[1];
109: shift(@ARGV);
110: shift(@ARGV);
159: die "no files given\n$usage\n" unless $#ARGV > 0;
163: my $infile="$ARGV[0]";
164: my @r;
165: my @val;
166: my @flag;
167: my $comments;
168: (readin_table($infile,@r,@val,@flag,$comments)) || die "$progname: error at readin_table\n";
entering CsgFunctions::readin_table
39: defined($_[3]) || die "readin_table: Missing argument\n";
40: open(TAB,"$_[0]") || die "readin_table: could not open file $_[0]\n";
41: my $sloppy= $ENV{'VOTCA_TABLES_WITHOUT_FLAG'};
42: $sloppy="no" unless defined($sloppy);
43: my $line=0;
44: while (<TAB>){
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
64: close(TAB) || die "readin_table: could not close file $_[0]\n";
65: die "readin_table: 0 lines were read from $_[0]\n" if ($line==0);
66: return $line;
exited CsgFunctions::readin_table
170: my $outfile="$ARGV[1]";
173: my ($do_left, $do_right);
176: if ($region eq "left") {
185: $do_left = 1;
186: $do_right = 1;
192: my $extrap_method;
195: if ($function eq "constant") {
199: $extrap_method = \&extrapolate_linear;
218: if ($do_left) {
220: my $first;
221: for ($first=0;$first<=$#r;$first++) {
222: last if($flag[$first] eq "i");
226: my $grad_beg;
227: if ($function eq "constant") {
231: $grad_beg = ($val[$first + $avgpoints] - $val[$first])/($r[$first + $avgpoints] - $r[$first]);
233: print "$progname: extrapolating the left using $function with gradient $grad_beg\n";
236: for(my $i=$first-1; $i >= 0; $i--) {
243: if ($do_right) {
245: my $last;
246: for ($last=$#r;$last>0;$last--) {
247: last if($flag[$last] eq "i");
251: my $grad_end;
252: if ($function eq "constant") {
264: $grad_end = ($val[$last] - $val[$last - $avgpoints])/($r[$last] - $r[$last-$avgpoints]);
266: print "$progname: extrapolating the right using $function with gradient $grad_end\n";
269: for(my $i=$last+1; $i <= $#r; $i++) {
277: saveto_table($outfile,@r,@val,@flag,$comments) || die "$progname: error at save table\n";
entering CsgFunctions::saveto_table
124: defined($_[3]) || die "saveto_table: Missing argument\n";
125: open(OUTFILE,"> $_[0]") or die "saveto_table: could not open $_[0] \n";
126: print OUTFILE "$_[4]" if (defined $_[4]);
127: for(my $i=0;$i<=$#{$_[1]};$i++){
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
130: close(OUTFILE) or die "Error at closing $_[0]\n";
131: return 1;
exited CsgFunctions::saveto_table
perl_debug.YEn
entering CODE(0x15c42b0)
exited CODE(0x15c42b0)
entering CODE(0x17d0db8)
17: use strict;
17: use strict;
17: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x17d0db8)
entering CODE(0x172aa08)
68: use CsgFunctions;
entering CODE(0x1705f80)
18: use strict;
18: use strict;
18: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x1705f80)
entering CODE(0x1705e60)
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
entering vars::import
11: my $callpack = caller;
12: my (undef, @imports) = @_;
13: my ($sym, $ch);
14: foreach (@imports) {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
exited vars::import
exited CODE(0x1705e60)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/CsgFunctions.pm.
20: require Exporter;
23: @ISA = qw(Exporter);
24: @EXPORT = qw(csg_function_help readin_table readin_data saveto_table saveto_table_err readin_table_err);
146: 1;
68: use CsgFunctions;
68: use CsgFunctions;
entering Exporter::import
29: my $pkg = shift;
30: my $callpkg = caller($ExportLevel);
32: if ($pkg eq "Exporter" and @_ and $_[0] eq "import") {
38: my $exports = \@{"$pkg\::EXPORT"};
38: my $exports = \@{"$pkg\::EXPORT"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
42: return export $pkg, $callpkg, @_
43: if $Verbose or $Debug or $fail && @$fail > 1;
44: my $export_cache = ($Cache{$pkg} ||= {});
45: my $args = @_ or @_ = @$exports;
47: if ($args and not %$export_cache) {
51: my $heavy;
54: if ($args or $fail) {
55: ($heavy = (/\W/ or $args and not exists $export_cache->{$_}
56: or $fail and @$fail and $_ eq $fail->[0])) and last
60: foreach (@_);
62: return export $pkg, $callpkg, ($args ? @_ : ()) if $heavy;
64: sub {require Carp; &Carp::carp} if not $SIG{__WARN__};
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
exited Exporter::import
exited CODE(0x172aa08)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/dist_adjust.pl.
19: $_=$0;
20: s#^.*/##;
21: my $progname=$_;
22: my $usage="Usage: $progname [OPTIONS] <in> <out>";
24: my $with_errors="no";
25: my $with_entropie="no";
26: my $kbT=undef;
27: my $from="right";
28: my $spherical="no";
32: while ((defined ($ARGV[0])) and ($ARGV[0] =~ /^-./))
33: {
66: die "2 parameters are necessary\n" if ($#ARGV<1);
70: my $infile="$ARGV[0]";
71: my @r;
72: my @dist;
73: my @flag;
74: my $comments="";
76: (readin_table($infile,@r,@dist,@flag,$comments)) || die "$progname: error at readin_table\n";
entering CsgFunctions::readin_table
39: defined($_[3]) || die "readin_table: Missing argument\n";
40: open(TAB,"$_[0]") || die "readin_table: could not open file $_[0]\n";
41: my $sloppy= $ENV{'VOTCA_TABLES_WITHOUT_FLAG'};
42: $sloppy="no" unless defined($sloppy);
43: my $line=0;
44: while (<TAB>){
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
64: close(TAB) || die "readin_table: could not close file $_[0]\n";
65: die "readin_table: 0 lines were read from $_[0]\n" if ($line==0);
66: return $line;
exited CsgFunctions::readin_table
77: my $outfile="$ARGV[1]";
78: for (my $i=0;$i<=$#r;$i++){
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
79: $dist[$i]=0 if ($dist[$i]<0);
81: (saveto_table($outfile,@r,@dist,@flag,$comments)) || die "$progname: error at save table\n";
entering CsgFunctions::saveto_table
124: defined($_[3]) || die "saveto_table: Missing argument\n";
125: open(OUTFILE,"> $_[0]") or die "saveto_table: could not open $_[0] \n";
126: print OUTFILE "$_[4]" if (defined $_[4]);
127: for(my $i=0;$i<=$#{$_[1]};$i++){
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
128: print OUTFILE "${$_[1]}[$i] ${$_[2]}[$i] ${$_[3]}[$i]\n";
127: for(my $i=0;$i<=$#{$_[1]};$i++){
130: close(OUTFILE) or die "Error at closing $_[0]\n";
131: return 1;
exited CsgFunctions::saveto_table
perl_debug.zpT
entering CODE(0x115de70)
exited CODE(0x115de70)
entering CODE(0x136acc0)
18: use strict;
18: use strict;
18: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x136acc0)
entering CODE(0x12a0088)
88: use CsgFunctions;
entering CODE(0x129f8d8)
18: use strict;
18: use strict;
18: use strict;
entering strict::import
43: shift;
44: $^H |= bits(@_ ? @_ : @default_bits);
entering strict::bits
24: my $bits = 0;
25: my @wrong;
26: foreach my $s (@_) {
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
27: if (exists $bitmask{$s}) {
28: $^H |= $explicit_bitmask{$s};
31: $bits |= $bitmask{$s} || 0;
33: if (@wrong) {
37: $bits;
exited strict::bits
exited strict::import
exited CODE(0x129f8d8)
entering CODE(0x129f938)
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
22: use vars qw(@ISA @EXPORT);
entering vars::import
11: my $callpack = caller;
12: my (undef, @imports) = @_;
13: my ($sym, $ch);
14: foreach (@imports) {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
15: if (($ch, $sym) = /^([\$\@\%\*\&])(.+)/) {
16: if ($sym =~ /\W/) {
28: $sym = "${callpack}::$sym" unless $sym =~ /::/;
29: *$sym =
30: ( $ch eq "\$" ? \$$sym
31: : $ch eq "\@" ? \@$sym
32: : $ch eq "\%" ? \%$sym
33: : $ch eq "\*" ? \*$sym
34: : $ch eq "\&" ? \&$sym
35: : do {
exited vars::import
exited CODE(0x129f938)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/CsgFunctions.pm.
20: require Exporter;
23: @ISA = qw(Exporter);
24: @EXPORT = qw(csg_function_help readin_table readin_data saveto_table saveto_table_err readin_table_err);
146: 1;
88: use CsgFunctions;
88: use CsgFunctions;
entering Exporter::import
29: my $pkg = shift;
30: my $callpkg = caller($ExportLevel);
32: if ($pkg eq "Exporter" and @_ and $_[0] eq "import") {
38: my $exports = \@{"$pkg\::EXPORT"};
38: my $exports = \@{"$pkg\::EXPORT"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
41: my $fail = ${$pkg . '::'}{EXPORT_FAIL} && \@{"$pkg\::EXPORT_FAIL"};
42: return export $pkg, $callpkg, @_
43: if $Verbose or $Debug or $fail && @$fail > 1;
44: my $export_cache = ($Cache{$pkg} ||= {});
45: my $args = @_ or @_ = @$exports;
47: if ($args and not %$export_cache) {
51: my $heavy;
54: if ($args or $fail) {
55: ($heavy = (/\W/ or $args and not exists $export_cache->{$_}
56: or $fail and @$fail and $_ eq $fail->[0])) and last
60: foreach (@_);
62: return export $pkg, $callpkg, ($args ? @_ : ()) if $heavy;
64: sub {require Carp; &Carp::carp} if not $SIG{__WARN__};
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
66: *{"$callpkg\::$_"} = \&{"$pkg\::$_"} foreach @_;
exited Exporter::import
exited CODE(0x12a0088)
Package /home/satyend/software/spack/opt/spack/linux-rhel7-broadwell/gcc-9.3.1/votca-csg-2021-vh2kxfbymvudsn3en3wk5xxnie4j73nq/share/votca/scripts/inverse/dist_boltzmann_invert.pl.
20: ( my $progname = $0 ) =~ s#^.*/##;
21: my $usage="Usage: $progname [OPTIONS] <in> <out>";
23: my $kbT=undef;
24: my $dist_min=1e-10;
25: my $type="non-bonded";
27: while ((defined ($ARGV[0])) and ($ARGV[0] =~ /^-./))
28: {
29: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
39: if (($ARGV[0] eq "-h") or ($ARGV[0] eq "--help"))
40: {
72: shift(@ARGV);
73: $type = shift(@ARGV);
74: die "$progname: Unsupported type of interatction: $type -> go and implement it\n" unless (( "$type" eq "bond" ) or ("$type" eq "dihedral") or ("$type" eq "angle") or ("$type" eq "non-bonded"));
29: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
39: if (($ARGV[0] eq "-h") or ($ARGV[0] eq "--help"))
40: {
68: shift(@ARGV);
69: $kbT=shift(@ARGV);
29: if (($ARGV[0] !~ /^--/) and (length($ARGV[0])>2)){
39: if (($ARGV[0] eq "-h") or ($ARGV[0] eq "--help"))
40: {
77: shift(@ARGV);
78: $dist_min = shift(@ARGV);
84: die "2 parameters are necessary\n" if ($#ARGV<1);
86: die "$progname: kbT not defined specify it with --kbT option\n" unless defined($kbT);
90: my $infile="$ARGV[0]";
91: my $outfile="$ARGV[1]";
93: my @x;
94: my @dist;
95: my @flag;
96: (readin_table($infile,@x,@dist,@flag)) || die "$progname: error at readin_table\n";
entering CsgFunctions::readin_table
39: defined($_[3]) || die "readin_table: Missing argument\n";
40: open(TAB,"$_[0]") || die "readin_table: could not open file $_[0]\n";
41: my $sloppy= $ENV{'VOTCA_TABLES_WITHOUT_FLAG'};
42: $sloppy="no" unless defined($sloppy);
43: my $line=0;
44: while (<TAB>){
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
45: $line++;
46: ${$_[4]}.=$_ if (defined($_[4]) and (/^[#@]/));
47: next if /^[#@]/;
49: $_ =~ s/^\s*//;
50: next if /^\s*$/;
51: my @parts=split(/\s+/);
52: if ( $sloppy eq "yes" ) {
56: defined($parts[2]) || die "readin_table: Not enought columns in line $line in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
57: ($parts[$#parts] =~ /[iou]/) || die "readin_table: Wrong flag($parts[$#parts]) for r=$parts[0] in file $_[0], if you don't have flags in your table add --sloppy-tables option to csg_call\n";
60: push(@{$_[1]},$parts[0]);
60: push(@{$_[1]},$parts[0]);
61: push(@{$_[2]},$parts[1]);
61: push(@{$_[2]},$parts[1]);
62: push(@{$_[3]},$parts[$#parts]);
62: push(@{$_[3]},$parts[$#parts]);
64: close(TAB) || die "readin_table: could not close file $_[0]\n";
65: die "readin_table: 0 lines were read from $_[0]\n" if ($line==0);
66: return $line;
exited CsgFunctions::readin_table
98: my @pot;
99: for (my $i=0;$i<=$#x;$i++){
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
100: if ($dist[$i]>$dist_min) {
101: my $norm=1;
102: if ( "$type" eq "bond" ) {
103: $norm=$x[$i]*$x[$i];
107: $pot[$i]=-$kbT*log($dist[$i]/$norm);
116: my $valid_i=-1;
117: for (my $i=0;$i<=$#pot;$i++){
118: if ($flag[$i] eq "i") {
119: $valid_i=$i;
120: last;
123: die "All data points from file '$infile' are invalid after Boltzmann inversion, please check if your distribution is a valid dist.\n" if ($valid_i==-1);
126: my $first=undef;
127: for (my $i=$valid_i;$i>=0;$i--){
128: if ($flag[$i] eq "u") {
134: $first=0 unless defined $first;
137: my $last=undef;
138: for (my $i=$valid_i;$i<=$#pot;$i++){
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
139: if ($flag[$i] eq "u") {
145: $last=$#pot unless defined $last;
146: my $n=10;
147: my $valid=$last-$first+1;
148: die "Only $valid points are valid after Boltzmann inversion from file '$infile', please check if your distribution is a valid dist.\n" if ($valid < $n);