So I've been banging my head against this for a few hours () and I can't see whats wrong with it, each part seems to work fine on its own when entered at command line, but then it falls down when pulled together.
I'm writing a script to translate fractional atomic coordinates to cartesian coordinates, itself a simple mathematical thing, but the input format is giving me trouble. The code should read in a .xyz file, which has 2 comment lines and then so many lines of atom x y z like so
48
Optimisation video
H 1.0000 1.0000 1.0000
C 1.2000 1.3000 1.3333
.
.
.
48
Optimisation Video
H 1.2000 1.2000 1.2000
C 2.0000 2.0000 2.0000
.
.
.
before being repeated (two comment lines etc) in a number of frames ($NoFrames), building up an animation of how the atoms move.
Ultimately I need to pull out each atom line and disregard the comment lines. I thought what I'd written (below) should do that but for some reason my sed -n statement always pulls out the comment lines as well
Code:
# $NoFrames and $NoAtoms are defined earlier in the code and do not change
#
# Start of the systematic loop, outer deals with frames, inner with atoms
#
FrameNumber=0 # Used to know which line the sed statement should strip out
FrameCounter=1 # Keeps a track of which frame we're analysing
AtomCounter=1 # Keeps a track of which atom (within each frame) we're analysing
while [[ $FrameCounter -le $NoFrames ]]; do
while [[ $AtomCounter -le $NoAtoms ]]; do
let "AdjustedAtomCounter=(($FrameNumber*($NoAtoms+2))+($AtomCounter+2))" # This line should allow me to skip the first two lines per frame (the comment lines)
sed -n "${AdjustedAtomCounter}p" *.xyz
let "AtomCounter=$AtomCounter+1"
done
echo $NoAtoms >> Cartesian.xyz
echo "Cartesian GeomOpt Video" >> Cartesian.xyz
let FrameCounter=FrameCounter+1
let FrameNumber=FrameNumber+1
let AtomCounter=1
done
rm *.txt
exit
I've stripped all the code back to this, If i can get this part to work i can send the values off to be processed and then written into the output (Cartesian.xyz) file. Any help with this would be greatly appreciated and I hope I've made the problem as clear as I can, but please do tell me if I need to elaborate on something.
I want to combine 2 conditional statements by using -o in bash, but it won't work.
if ; then
echo "The number needs to be between 0 and $nr"
fi
Each time i execute the file it says:
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I have the following bash script and it is not accepting the lines
"--"|"--""-")
"--""-"")
while
do
echo "Current Argument is ${1}"
case "$1" in
"--"|"--""-")
echo "Argument is ${1}"
shift # Skip ahead one to the next argument.
... (1 Reply)
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I need it to search through all files within a directory with the extension .test if it finds the string '71502FSC1206' then do
sed 's/71502FSC1206/\n&/g' > send.test
If it finds the string '715MCH' or '715JAC' then I need it to move the... (1 Reply)
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Currently trying to write a wee script that runs only when logged in as one of two users. The rest of the script is working fine, but no matter what user I try to run it as, it always fails! This is the puzzling part:if ]; then
echo "Run script as admin "
exit 1
else... (6 Replies)
Hi There,
I am trying to load data from a csv file into a DB during our DB migration phase. I am successfully able export all data into a .csv file but those have to rewritten in terms insert statement which will allow for further population of same data in different DB
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Hi Gurus,
I have the below BASH code which does not works for upper case alphabets except Z (upper case Z).
What may be the reason. Also escape sequences like \n, \t, \b, \033(1m \033(0m (For bold letter) are not working.
case $var in
)
echo "Lower case alphabet"
;;
... (7 Replies)
I have the following code in bash, however "set red frmt" is not displayed.
echo "iarg_rd = $iarg_rd"
iarg_rd="2"
if ; then
echo "Hello World"
fi
if ; then
frmt="${gap}${!frmt_titl_yl}"
elif ; then
frmt="${gap}${!frmt_titl_bk}"
elif ; then
echo... (2 Replies)
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i need a equivalent for the statement i run in bash, so it would also run in other shells. Specially i need it for ksh to run on AIX.
Here the statements:
exec > >(tee -a $log)
exec 2> >(tee -a $log >&2)
Thanks. (5 Replies)
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I have a scenario to convert the update statements into insert statements using shell script (awk, sed...) or in database using regex.
I have a bunch of update statements with all columns in a file which I need to convert into insert statements.
UPDATE TABLE_A SET COL1=1 WHERE... (0 Replies)
Discussion started by: dev123
0 Replies
LEARN ABOUT NETBSD
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
02-18-2012
) and I can't see whats wrong with it, each part seems to work fine on its own when entered at command line, but then it falls down when pulled together.