03-03-2014
Thank you Mr.Singh,
I apologize that I didn't evaluate more.
The input file has many ORBITAL ENERGIES as titles which is why I used tail -1 when cutting the line number, as it is the last one I am interested in.
Also the data line will vary so sometimes i may data.2.5+4.5 ->2.9+4.9 lines, sometimes it may be 2.10+4.10->2.15+4.15 lines so the variables need to change and be integrated into the code as they won't be fixed numbers each time.
@bartus
the parameters are as followed:
#line is defined as mol1 (molecule 1) but it will soon include 3-7 names in columnic order and read the first line then the second as a loop
Anything is # is excluded for now until I can piece together a functioning script.
OBEGIN = Searching to the bottom of the file (text) and extracting the line number from this position (cut -f 1)
OEND = amount of lines until the numeric data starts (important)
therfore ORB = Starting line of important numeric data
MBEGIN = extracting the line number of the next title in the text file
MEND = How many lines until we reach the numeric data
MULL = As it is the next title we must go in reverse and take numbers away therefore MULL is the line number of final numeric data
the #awk #sed #grep afterward are my failed attempts at inputting where fixed numbers would be okay however variables don't work for some reason
the #echos were there to make certain the variables had the correct numbers.
The input file has
~18000lines of text (including 4 other ORBITAL ENERGIES and MULL titles)
ORBITAL
data
MULLIKEN POPULATION ANALYSIS
~500 lines of text
The desired output is
All Datalines,
#######I can manage the below after i extract the data lines####
inwhich I can then do the same to created variables from when
Data = 2.0000
Data = 2.0000
Data = 0.0000
Data = 0.0000
when 2 goes to 0 i will be able to extract those lines using grep
and therefore only have
data = 2.000
data = 0.000
lines in the final file therefore create a graph
Warm Regards, Jason
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