I know for a single case, this could be finished quickly with Excel. But if we have hundreds of files, we definitely want to do it with a script or a FORTRAN code. Since I have no knowledge of FORTRAN, I tried to work out a script to do it. The math is very simple. we chose one atom (in x, y, z, Cartesian coordinate), and we calculate the distance from other atom to the reference atom with the simple math sqrt((x(i)-x(1))^2+(y(i)-y(1))^2+(z(i)-z(1))^2)
Problem explanation: we have a list of numbers
assume we set the P1 as the center atom, now we need to calculate all the distance of other atoms from P, respectively.
and we print out the results as follows,
Thank you very much in advance!
Zhen
Last edited by liuzhencc; 09-08-2015 at 11:54 AM..
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LEARN ABOUT DEBIAN
test::excel::template::plus
Test::Excel::Template::Plus(3pm) User Contributed Perl Documentation Test::Excel::Template::Plus(3pm)NAME
Test::Excel::Template::Plus - Testing module for use with Excel::Template::Plus
SYNOPSIS
use Test::More tests => 1;
use Test::Excel::Template::Plus;
my $template = Excel::Template::Plus->new(
engine => 'TT',
template => 'test.tmpl',
config => { INCLUDE => [ '/templates' ] },
params => { ... }
);
$template->write_file('test.xls');
# compare the file we just made with
# an existing example file ...
cmp_excel_files("test.xls", "t/xls/test.xls", '... the excel files matched');
DISCLAIMER
This module is woefully incomplete. It works for my very basic purposes right now, but it is surely going to need lots or work in the
future to make it really usable.
DESCRIPTION
This module attempts to provide a means of testing and comparing dynamically generated excel files. Currently it only supports comparing
two excel files for some approximation of strutural (values within cells) and visual (formatting of said cells) equivalence.
As a by product of the implementation, elements may get compared which don't really need comparing, and things which do need comparing may
be skipped. This will get refined as time goes by and the module is used in more heavyweight situations.
FUNCTIONS
cmp_excel_files($file1, $file2, $msg)
BUGS
All complex software has bugs lurking in it, and this module is no exception. If you find a bug please either email me, or add the bug to
cpan-RT.
AUTHOR
Stevan Little <stevan@iinteractive.com>
COPYRIGHT AND LICENSE
Copyright 2007-2010 by Infinity Interactive, Inc.
<http://www.iinteractive.com>
This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself.
perl v5.14.2 2012-05-06 Test::Excel::Template::Plus(3pm)