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)