         *******************
	 * TESTS FOR  ORAC *
         *******************

------------------------------------------------------------------------
BEFORE RUNNING THE TESTS
------------------------------------------------------------------------

* Build the appropriate executable of the ORAC program, e.g. :

   cd <orac6-root-dir>
   ./configure -INTEL -FFTW -OMP 
   make  ! create an hybrid OMP executable in  INTEL-FFTW-OMP dir    

* Adjust the variables in the first section of the Makefile in this
  directory:

  O_BIN

and possibly

  O_ROOT 
  O_SRC  
  ORAC   


------------------------------------------------------------------------
TO RUN THE TESTS
------------------------------------------------------------------------
To run all the tests, do 'make' in this directory

Tests may also be run individually; to run a test named x.in [x=0-3]
do 'make x.out'

To make FES plots using trajectory data, type `make plots'. 

To compare output to reference data, type `make diff'. To display FES
plots along with reference plots, using gnuplot, type `make diffplot'

`make all' will run all the tests, make FES plots and compare results
to reference data.

------------------------------------------------------------------------
SHORT DESCRIPTION OF TESTS
------------------------------------------------------------------------

- The input examples do the following operations:  
0.in -> 0.out     Run a NVT metadynamics simulation
                  of a butane molecule in vacuo 
                  using the torsional angle C1-C2-C3-C4 as a reaction coordinate(RC)
                  no hills are added during the simulation-simple analysis of an unbiased trajectory
                  the trajectory along the RC is printed in file "0.traj"
1.in -> 1.out     Run a NVT metadynamics simulation
                  of a butane molecule in vacuo 
                  using the torsional angle C1-C2-C3-C4 as a reaction coordinate(RC)
                  the trajectory along the RC is printed in file "1.traj"
2.in -> 2.out     Run a NVT metadynamics simulation
                  of a butane molecule in vacuo 
                  using the distance C1-C4 and the torsional angle 
                  C1-C2-C3-C4 as RCs
                  the trajectory along the RCs is printed in file "2.traj"
3.in -> 3.out     Run a NVT metadynamics simulation
                  of a butane molecule in vacuo 
                  using the torsional angle C1-C2-C3-C4 as a reaction coordinate;
                  the program reads the trajectory file "1.traj" generated through the input file 1.in
                  the total trajectory along the RCs is printed in file "3.traj"

------------------------------------------------------------------------
POSTPROCESSING TRAJECTORY-FILES WITH PROGRAM METAFES 
------------------------------------------------------------------------

./metafes 1 < 1.traj > 1.plot     1.plot is the free energy profile 
                                  along the RC of the metadynamics run

./metafes 2 < 2.traj > 2.plot     2.plot is the free energy profile 
                                  along the two RCs of the metadynamics run

./gplot.bash 2.plot               generate 2.plot.eps through gnuplot

./metafes 2 1 < 2.traj > 2r.plot  
                                  2r.plot is the free energy profile 
                                  along the first (the C1-C4 distance) of the 
                                  two RCs of the metadynamics run

./metafes 2 2 < 2.traj > 2theta.plot  
	      	                  2theta.plot is the free energy profile 
                                  along the second (the C1-C2-C3-C4 dihedral) of the 
                                  two RCs of the metadynamics run

./metafes 1 < 3.traj > 3.plot     3.plot is the free energy profile 
                                  along the RC of the metadynamics run



Most output is presented as XY data, which can be plotted with any
simple XY-plotting system

File "2.plot" is an r / theta / FES(r,theta) data file, which needs a
3D plotting device, such as the `splot' function of gnuplot


N.B. the files with names in uppercase are reference files