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added ducc 1-e int check
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commit
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1 changed files with 21 additions and 0 deletions
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@ -215,6 +215,27 @@ foreach $filename (@FILES_TO_PARSE) {
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}
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printf FILE_OUTPUT "\n";
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}
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if (/^1-e int/){
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if ($debug) {print "\ndebug: $_";}
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@line_tokens = split(' ');
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$num_line_tokens = @line_tokens;
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if ($debug) {
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print "debug:line_tokens: @line_tokens \n";
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print "debug:number : $num_line_tokens \n";
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}
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if (! $quiet) {
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printf "%s %s ", @line_tokens[0], @line_tokens[1];
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printf "%5d%5d ", @line_tokens[2], @line_tokens[3];
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printf " %16.8f", set_to_digits(@line_tokens[4],8);
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}
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printf FILE_OUTPUT "%s %s ", @line_tokens[0], @line_tokens[1];
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printf FILE_OUTPUT "%5d%5d ", @line_tokens[2], @line_tokens[3];
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printf FILE_OUTPUT " %17.9f", set_to_digits(@line_tokens[4],9);
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if (! $quiet) {
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printf "\n";
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}
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printf FILE_OUTPUT "\n";
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}
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if (/^ Root / && (/ singlet / || / triplet /)){
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if ($debug) {print "\ndebug: $_";}
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@line_tokens = split(' ');
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