Guide to installation of the UNRES package and its components

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1. General information
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The most convenient way to install the package is using Cmake, as described 
in section 2. If your system does not run the required version of Cmake or
installation does not work, do step-by-step compilation of the components
of the package, as described in section 3.

=== Requirements ===

 -- C compiler
 -- Fortran compiler (must understant the Fortran 77 instructions)
 -- MPI (for CSA and MREMD)

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2. Installation using cmake
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=== Requirements ===

 -- CMake 2.8.0 or later
 -- C compiler 
 -- Fortran compiler
 -- MPI (for CSA and MREMD)

=== Basic Installation ===

These instructions give a very basic overview of how to configure, compile and
install UNRESPACK on most systems.  If you are using unique install locations
and/or libraries that are not automatically detected please consult the 'Advanced'
section.

1. Create a 'build' directory in the package source directory.

   mkdir build
   cd build

2. Configure the build system

   cmake ..

3. Compile

   make 

4. Install

   sudo make install


=== Advanced ===

The build system (CMake) provides mechanisms for specifying non-standard
build parameters.


Compilers & installation
------------------------
   
   -DCMAKE_Fortran_COMPILER=xxx equal to name of Fortran Compiler you wish to use 
     (ifort, gfortran)

   -DCMAKE_INSTALL_PREFIX=xxx specify the binaries installation prefix
                            (default UNRESPACK_source_dir/bin)

Force-fields
------------

   -DUNRES_MD_FF=xxx  compiles the MD versions with given force field. 
     Options are: GAB, E0LL2Y. Default: GAB

   -DUNRES_CSA_FF=xxx compiles the CSA versions with given force field
     Options are: CASP3, ALPHA, BETA, ALPHABETA, CASP5, 3P, 4P. Default: 4P.

Please read the online documentation on force fields available at 
 http://unres.eu/unres#SECTION00090000000000000000
  

MPI 
---

MPI implementation on your system should be automatically detected ("MPI Found" 
message after runing cmake). If not you have two options:

1. Try setting the path to you MPI wrapper implementation

   -DMPI_Fortran_COMPILER=xxx MPI wrapper

2. If option 1 fails or your MPI implementation does not come with a compiler wrapper 
   try setting both the MPI include and library paths manually. This will circumvent
   autodetection entirely. 

   -DMPI_Fortran_INCLUDE_PATH=xxx
   -DMPI_Fortran_LIBRARY="xxx"

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3. Step-by-step installation
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For this installation, you will need to visit each source directory (see doc/UNRESPACK.txt
for directory structure). Specific installation instructions are in the documentation of 
of the particular components of the package (UNRES, WHAM, CLUSTER, XDRFPDB). Only general
instructions are given here.

1. Go to the respective source directory.

2. Determine if any of the Makefiles present there matches your needs. The Makefiles for
Inter Fortran and Gnu Fortran are present everywhere and are guaranteed to work (provided
that your compiler/MPI installation is correct). Use this Makefile as the working Makefile

If your system uses a different compiler, copy the most matching Makefile to your working
Makefile (e.g., to Makefile_CRAY if you'll be working with Cray Fortran).

3. Make a symbolic link of the working Makefile to Makefile, e.g.,

ln -s Makefile_gfortran Makefile

Before that, you'll need to remove the existing symbolic link (in the distribution, it
points to Makefile_ifort). 

4. Edit the Makefile to define MPI location, libraries, and the binaries directory
and executalble names, if you want to use different location/names from those in the
distribution Makefiles. The present locations are the subdirectories of the bin 
directory and executable names include package component, compiler, MPI information,
and force field, e.g. unres_csa_gfort_MPICH_4P.exe stands for the CSA component, 
compiled with GNU Fortran in a parallel mode (using MPICH) to run calculations with
the 4P force field.

5. For the components of XDRFPDB and in the directory cluster/unres/src, say

make

In other directories say

make <force_field>

to create the respective executable.

The compiler flags are specified for the 4P (also covers the 3P, and CASP5 ff),
GAB (also covers E0G), and E0LL2Y force fields for all components; the CASP3 force field
is also specified for the CSA and MINIM component.