This is the documentation for the Fortran 2003 interface to the chemfiles library.
This Fortran interface to chemfiles is built in an object-oriented fashion, using the
C interface of chemfiles and the iso_c_binding
intrisic module.
All the functionalities are in the chemfiles
module, which should be used in
all the programs using chemfiles. The iso_fortran_env
instrisic module can also
be usefull to set the kind of real and doubles where needed.
The fortran interface have the same dependencies as the main C++ library, which
are documented here. It also need a modern fortran
compiler. gfortran
(4.9) and ifort
(14) are known to work. If you manage
to build it with another compiler, please tell me so that I can add it here.
# Get the sources:
git clone --recursive https://github.com/chemfiles/chemfiles.f03
cd chemfiles.f03
mkdir build
# Configure for installation in PREFIX
cmake -DCMAKE_INSTALL_PREFIX=<PREFIX> ..
# Build
make
# run tests (optional, but recommended)
ctest
# install to `PREFIX`
make install
Other options are available and documented with the main C++ library.
To compile your own code using chemfiles
, you need to use chemfiles
in
your program, and add the chemfilesf03
and chemfiles
libraries to the
linker arguments. On GNU/Linux and OS X, this is done by the -lchemfilesf03
-lchemfiles
flags. If you want to compile main.f90
with gfortran, you need
to run
gfortran main.f90 -o main -lchemfilesf03 -lchemfiles
This section contains example of how to use chemfiles, and the complete interface reference for all the types and subroutines in chemfiles.