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Top Forums Shell Programming and Scripting program to calculate distance between 5 atoms Post 302242149 by annie_singh on Wednesday 1st of October 2008 08:45:37 AM
Old 10-01-2008
program to calculate distance between 5 atoms

Hello,

I am a beginner with perl. I have a perl program to calculate the distance between 5 atoms or more.

i have an array which looks like this:
6.324 32.707 50.379
5.197 32.618 46.826
4.020 36.132 46.259
7.131 38.210 45.919
6.719 38.935 42.270
2.986 39.221 41.892
-0.269 37.184 41.565

I want to assign these values with Xi(column 1), Yi(column 2)and Zi(column 3). Suppose the first row values are (Xi,Yi,Zi), then the second row values will be (Xj, Yj, Zj) I want to calculate the distance using the formula

$dist = sqrt(($Xi-$Xj)**2+($Yi-$Yj)**2+($Zi-$Zj)**2) between row1/row2, row1/row3, row1/row4 ......so on.... till row6/row7

so its an iterative calculation. probably i shud us a for loop, and another forloop within the previous for loop. i am totally stuck.

till now my perl program looks like this:

open(IN, "/Users/anu/out.pl") or die "$!";
while (my $line = <IN>) {
chomp($line);
my @array = (split (/\s+/, $line))[6, 7, 8];
print "@array\n";
}
close(IN);


I dnt know wat to do..please help

Thank you
 

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textutil::trim(3tcl)				    Text and string utilities, macro processing 			      textutil::trim(3tcl)

__________________________________________________________________________________________________________________________________________________

NAME
textutil::trim - Procedures to trim strings SYNOPSIS
package require Tcl 8.2 package require textutil::trim ?0.7? ::textutil::trim::trim string ?regexp? ::textutil::trim::trimleft string ?regexp? ::textutil::trim::trimright string ?regexp? ::textutil::trim::trimPrefix string prefix ::textutil::trim::trimEmptyHeading string _________________________________________________________________ DESCRIPTION
The package textutil::trim provides commands that trim strings using arbitrary regular expressions. The complete set of procedures is described below. ::textutil::trim::trim string ?regexp? Remove in string any leading and trailing substring according to the regular expression regexp and return the result as a new string. This is done for all lines in the string, that is any substring between 2 newline chars, or between the beginning of the string and a newline, or between a newline and the end of the string, or, if the string contain no newline, between the beginning and the end of the string. The regular expression regexp defaults to "[ \t]+". ::textutil::trim::trimleft string ?regexp? Remove in string any leading substring according to the regular expression regexp and return the result as a new string. This apply on any line in the string, that is any substring between 2 newline chars, or between the beginning of the string and a newline, or between a newline and the end of the string, or, if the string contain no newline, between the beginning and the end of the string. The regular expression regexp defaults to "[ \t]+". ::textutil::trim::trimright string ?regexp? Remove in string any trailing substring according to the regular expression regexp and return the result as a new string. This apply on any line in the string, that is any substring between 2 newline chars, or between the beginning of the string and a newline, or between a newline and the end of the string, or, if the string contain no newline, between the beginning and the end of the string. The regular expression regexp defaults to "[ \t]+". ::textutil::trim::trimPrefix string prefix Removes the prefix from the beginning of string and returns the result. The string is left unchanged if it doesn't have prefix at its beginning. ::textutil::trim::trimEmptyHeading string Looks for empty lines (including lines consisting of only whitespace) at the beginning of the string and removes it. The modified string is returned as the result of the command. BUGS, IDEAS, FEEDBACK This document, and the package it describes, will undoubtedly contain bugs and other problems. Please report such in the category textutil of the Tcllib SF Trackers [http://sourceforge.net/tracker/?group_id=12883]. Please also report any ideas for enhancements you may have for either package and/or documentation. SEE ALSO
regexp(3tcl), split(3tcl), string(3tcl) KEYWORDS
prefix, regular expression, string, trimming CATEGORY
Text processing textutil 0.7 textutil::trim(3tcl)
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