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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LEARN ABOUT DEBIAN
cgbequb.f
cgbequb.f(3) LAPACK cgbequb.f(3)
NAME
cgbequb.f -
SYNOPSIS
Functions/Subroutines
subroutine cgbequb (M, N, KL, KU, AB, LDAB, R, C, ROWCND, COLCND, AMAX, INFO)
CGBEQUB
Function/Subroutine Documentation
subroutine cgbequb (integerM, integerN, integerKL, integerKU, complex, dimension( ldab, * )AB, integerLDAB, real, dimension( * )R, real,
dimension( * )C, realROWCND, realCOLCND, realAMAX, integerINFO)
CGBEQUB
Purpose:
CGBEQUB computes row and column scalings intended to equilibrate an
M-by-N matrix A and reduce its condition number. R returns the row
scale factors and C the column scale factors, chosen to try to make
the largest element in each row and column of the matrix B with
elements B(i,j)=R(i)*A(i,j)*C(j) have an absolute value of at most
the radix.
R(i) and C(j) are restricted to be a power of the radix between
SMLNUM = smallest safe number and BIGNUM = largest safe number. Use
of these scaling factors is not guaranteed to reduce the condition
number of A but works well in practice.
This routine differs from CGEEQU by restricting the scaling factors
to a power of the radix. Baring over- and underflow, scaling by
these factors introduces no additional rounding errors. However, the
scaled entries' magnitured are no longer approximately 1 but lie
between sqrt(radix) and 1/sqrt(radix).
Parameters:
M
M is INTEGER
The number of rows of the matrix A. M >= 0.
N
N is INTEGER
The number of columns of the matrix A. N >= 0.
KL
KL is INTEGER
The number of subdiagonals within the band of A. KL >= 0.
KU
KU is INTEGER
The number of superdiagonals within the band of A. KU >= 0.
AB
AB is DOUBLE PRECISION array, dimension (LDAB,N)
On entry, the matrix A in band storage, in rows 1 to KL+KU+1.
The j-th column of A is stored in the j-th column of the
array AB as follows:
AB(KU+1+i-j,j) = A(i,j) for max(1,j-KU)<=i<=min(N,j+kl)
LDAB
LDAB is INTEGER
The leading dimension of the array A. LDAB >= max(1,M).
R
R is REAL array, dimension (M)
If INFO = 0 or INFO > M, R contains the row scale factors
for A.
C
C is REAL array, dimension (N)
If INFO = 0, C contains the column scale factors for A.
ROWCND
ROWCND is REAL
If INFO = 0 or INFO > M, ROWCND contains the ratio of the
smallest R(i) to the largest R(i). If ROWCND >= 0.1 and
AMAX is neither too large nor too small, it is not worth
scaling by R.
COLCND
COLCND is REAL
If INFO = 0, COLCND contains the ratio of the smallest
C(i) to the largest C(i). If COLCND >= 0.1, it is not
worth scaling by C.
AMAX
AMAX is REAL
Absolute value of largest matrix element. If AMAX is very
close to overflow or very close to underflow, the matrix
should be scaled.
INFO
INFO is INTEGER
= 0: successful exit
< 0: if INFO = -i, the i-th argument had an illegal value
> 0: if INFO = i, and i is
<= M: the i-th row of A is exactly zero
> M: the (i-M)-th column of A is exactly zero
Author:
Univ. of Tennessee
Univ. of California Berkeley
Univ. of Colorado Denver
NAG Ltd.
Date:
November 2011
Definition at line 161 of file cgbequb.f.
Author
Generated automatically by Doxygen for LAPACK from the source code.
Version 3.4.1 Sun May 26 2013 cgbequb.f(3)