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Full Discussion: FORTRAN read statement
Top Forums Shell Programming and Scripting FORTRAN read statement Post 302815077 by LMHmedchem on Friday 31st of May 2013 01:35:21 AM
Old 05-31-2013
Are you reading a mol file, or some other format? The syntax for the input file doesn't look familiar with that leading atom number.

FORTRAN is a beast for io. All input has to be precisely formatted because you have to tell the FORTRAN code what to do with each individual character, including spaces, trailing zeros, etc. This doesn't look like f77, because the DO loop doesn't have a numbered CONTINUE statement. If you are using a more updated version of FORTRAN, it may be a little easier to use.

In my experience, the easiest thing to to with code like this is to create a c or cpp function to read the input file instead of reading it with the FORTRAN. In cpp, you can just create in input stream and say it's space delimited and dump your data into a vector. Then you can parse it out of the vector however you want. If you are using the gnu compilers, it is very easy to call a c or cpp function from your FORTRAN code. The FORTRAN is compiled as c under the hood anyway. You would just create the FORTRAN data structures you need, pass them to the c function in the call, and let the c populate the data structures from the input file. When the function returns, you will have what you want from the input file in your FORTRAN variables.

This is the easiest way to get FORTRAN code to play nicely with the rest of the more fashionable programming world.

LMHmedchem
 

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HF77(1) 							     LAM TOOLS								   HF77(1)

NAME
hf77, mpif77 - Compile LAM FORTRAN programs. SYNTAX
hf77 [-showme] ... see f77(1) (or whatever your underlying FORTRAN compiler is) for all other options. DESCRIPTION
hf77 is a convenience wrapper for the local native FORTRAN compiler. Translation of a LAM program requires the linkage of the LAM essen- tial services libraries which may not reside in one of the standard search directories of ld(1). hf77 passes its arguments along to the local native FORTRAN compiler along with the -L and -l options required by LAM/MPI programs. This includes all necessary options for ROMIO and/or C++ bindings support (if ROMIO/C++ support was included when LAM was compiled). mpif77 is now the same as hf77. See the NOTES section, below. By default, hf77 uses the FORTRAN compiler that was selected when LAM was configured (with the --with-fc flag to ./configure) as the local native FORTRAN compiler, but this can be overridden by the LAMHF77 environment variable. OPTIONS
-showme Does not invoke the underlying FORTRAN compiler. Instead, it shows the command line that would be executed to compile the FORTRAN program. NOTES
Previous versions of hf77 did not automatically link in the MPI library. Starting with LAM version 6.3, since hf77 has become the de facto LAM FORTRAN compiler, the -lmpi option is now automatically passed to the underlying compiler when linking LAM/MPI programs. Previous versions of LAM included the mpif77 wrapper script to automatically pass -lmpi to hf77. This script is now obsolete since hf77 now includes -lmpi automatically. mpif77 is now a symbolic link to hf77 to ensure backward compatibility. SEE ALSO
f77(1), ld(1), lam-helpfile(1) LAM 6.5.8 November, 2002 HF77(1)
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