On Fri, Aug 12,
2011 at 2:29 PM, Richard Leo Wood rwoodphd||
msn.com <owner-chemistry..ccl.net> wrote:
Sent to CCL by: "Richard Leo Wood" [rwoodphd(_)msn.com]
Hi all,
I have a real simple Fortran question-however, I cna't seem to find the
answer anywhere and I've looked everywhere.
I'm trying to write a Fortran program that will read in an external molecule
file in dat format, manipulate it and then write the output to a new dat
file.
I'm at the point where I am reading in the file and trying to write it
out.
Here's my file:
00012 benzene
002 00002 2 00006 1 00007 1 00000 0 00000 0 00000 0 -000.696800
-001.210000 -000.001000 0 10 000.00000000.00000
002 00001 2 00003 1 00008 1 00000 0 00000 0 00000 0 0000.699600
-001.208900 0000.000000 0 10 000.00000000.00000
002 00002 1 00004 2 00009 1 00000 0 00000 0 00000 0 0001.396500
0000.001200 0000.001000 0 10 000.00000000.00000
002 00003 2 00005 1 00010 1 00000 0 00000 0 00000 0 0000.697000
0001.209900 0000.001000 0 10 000.00000000.00000
002 00004 1 00006 2 00011 1 00000 0 00000 0 00000 0 -000.699400
0001.208600 0000.000000 0 10 000.00000000.00000
002 00001 1 00005 2 00012 1 00000 0 00000 0 00000 0 -001.396500
-000.001400 -000.001000 0 10 000.00000000.00000
041 00001 1 00000 0 00000 0 00000 0 00000 0 00000 0 -001.247600
-002.165800 -000.001800 0 21 000.00000000.00000
041 00002 1 00000 0 00000 0 00000 0 00000 0 00000 0 0001.252000
-002.163700 0000.000000 0 21 000.00000000.00000
041 00003 1 00000 0 00000 0 00000 0 00000 0 00000 0 0002.499600
0000.002400 0000.001800 0 21 000.00000000.00000
041 00004 1 00000 0 00000 0 00000 0 00000 0 00000 0 0001.247700
0002.165800 0000.001800 0 21 000.00000000.00000
041 00005 1 00000 0 00000 0 00000 0 00000 0 00000 0 -001.252000
0002.163400 0000.000000 0 21 000.00000000.00000
041 00006 1 00000 0 00000 0 00000 0 00000 0 00000 0 -002.499600
-000.002600 -000.001800 0 21 000.00000000.00000
I read it in, and when I write it out to a new file, all I get is the
00012.
If you don't post any of the code
you're trying, we have no idea where you went wrong. You can try
this:
read(unit_number, fmt='(i5,a)') my_num_1,
molecule_name
read(unit_number, fmt='(INSERT FMT HERE)')
(my_array_of_data(i), i=1, num_data)
You need to figure
out what your format is. See this website
http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/chap05/format.html, for
instance, that describes how to construct a fortran format string. In the
example I provided, it means a 5-digit integer followed by a string (of
arbitrary length). (If the molecule file you're reading was created by
a fortran program and you have the source code, the format string used to create
it should be in there and will be the same as the one you want to use).
Fortran is ideally set up for fixed format parsing if you know the format
in advance. As someone who has had to do the occasional free-format
parsing in Fortran, I'll attest that it's clunky (especially compared to
Python, Perl, or awk).
Then you want to write in essentially exactly the same way
you read everything in (only use write instead of read, and the unit_number
should correspond to your output file).
HTH,
Jason