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Full Discussion: [BASH] Problem with a sed -n statement
Top Forums Shell Programming and Scripting [BASH] Problem with a sed -n statement Post 302599843 by agama on Saturday 18th of February 2012 11:45:25 PM
Old 02-19-2012
From your text, it seems that given input like this:

Code:
comment
comment
data
data
data
data
comment
comment
data
data
data
data

You want an output file (Cartesian.xyz) to contain:

Code:
Cartesian GeomOpt Video
transformed data
transformed data
transformed data
transformed data
Cartesian GeomOpt Video
transformed data
transformed data
transformed data
transformed data

I also assume that the transformation can be applied to each line independently (i.e. you don't need the whole frame's worth of data to do the transformation. If that is true, then might I suggest something along the lines of the following script to read and transform the data. Looking at your code, it seems to me you are doing a lot of unnecessary rereading of the input file with each loop skipping what has already been processed.

Code:
#!/usr/bin/env ksh

# converts coordinates from one form to another and
# echos translated values
function transform
{ 
    echo "$(( $1 * 300 ))  $(( $2 * 200 )) $(( $3 /42 ))"
}

natoms=5       # constant number of atoms/frame
nframes=2       # number of frames in the input data
data=t37.data   # name of the data file (my test file was t37.data)

for (( j = 0; j < nframes; j++ ))         # for each frame
do
    read junk       # read and ignore comment lines 
    read junk

    echo "Cartesian GeomOpt Video"  # looks like this marks the frame in new file????
    for (( i = 0; i < natoms; i++ ))     # for each atom in the frame
    do
        read atom_letter x y z           # read its data 
        echo "$atom_letter $(transform $x $y $z)"   # transform and wriite 
    done
done <$data >Cartesian.xyz   # all echos in the loop write to cart.xyz

Again, this was just a guess at what your goal is, and a big assumption that each atom's coords can be translated independently of the others in the frame.

As for the transformation. I stuck in a dummy function to illustrate it. I don't know if you have an external programme that needs to be called, or if it's a function in your script that computes the transformation. Regardless, the assumption that I made was that the process/function echoes the changed x,y,z values which can then be echoed by the statement in the while loop.

Hope this makes some sense, and that I'm not too far off the mark.
This User Gave Thanks to agama For This Post:
EdinburghLad
 

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LEARN ABOUT FREEBSD

lpbb

LPBB(4) 						   BSD Kernel Interfaces Manual 						   LPBB(4)

NAME

     lpbb -- parallel port I2C bit-banging interface

SYNOPSIS

     device iicbus
     device iicbb

     device lpbb
     device iic

DESCRIPTION

     The lpbb driver supports the Philips official I2C parallel bit-banging interface.

					      LS05 pin 14 (Vcc) o      -------
								|      |     |
		 +--+--+---------------------+--+--+------------+------+-o 1 |
		 |  |  |		     |	|  |	       ===.1uF | +5V |
       -------- [R][R][R] 3x10K       3x10K [R][R][R]	LS05	|      |     |
       |      |  |  |  |		     |	|  |	pin 7 o-+------+-o 2 |
       | 12 o-+--+  |  |   3| 4	     |	|  |	(Gnd)	       | GND |
       | 17 o-+-----|--|----| >o-------------+--|--|--------------+    |     |
       |      |     |  |    |/	      8 /|9	|  |	 10 /|11  +----+-o 3 |
       | 15 o-+-----+--|--------------o< |------+--|------o< |----+    | SCL |
       |      |        |   1| 2	|	   |	    |	       |     |
       |  9 o-+--------|----| >o-------------------+--------------+----+-o 4 |
       |      |        |    |/				  6 /|5   |    | SDA |
       | 11 o-+--------+----------------------------------o< |----+    -------
       | 10 o-+-+					    |		4-pin
       | 13 o-+-+--oGND 					     Connector
       | 25 o-+-+      ------------------ Part List --------------------------
       --------        | 1 - .1 uF capacitor   | 6 - 10K 5% resistors	     |
       25-pin male D   | 1 - 4-pin connector   | 1 - 25-pin male D connector |
       connector to PC | 1 - 74LS05 open collector hex inverter 	     |
       printer port    -------------------------------------------------------

SEE ALSO

     iicbb(4), iicbus(4), ppbus(4)

HISTORY

     The lpbb manual page first appeared in FreeBSD 3.0.

AUTHORS

     This manual page was written by Nicolas Souchu.

BSD
								 October 25, 1998							       BSD
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