How do I specify program-suffix?

[bk322]

Hi Oliver,

I wanted to try GW out -- in order to parse xvg files -- to plot the things with matplotlib. But my gromacs is built with

./configure --prefix=$HOME/cmp/soft/sft/gromacs-4.5.5-double --program-suffix=-4.5.5-double --with-fft=fftw3 --disable-float

so You see -- my g_ programs are called like

g_energy-4.5.5-double

and not

g_energy

so -- how do I specify a suffix? Currently when I import gromacs I get:

/home/boris/cmp/blds/molDyn/GromacsWrapper/gromacs/__init__.py:324: GromacsImportWarning: Some Gromacs commands were NOT found; maybe source GMXRC first? The following are missing:
['a_gridcalc', 'a_ri3dc', 'do_dssp', 'editconf', 'eneconv', 'g_anadock', 'g_anaeig', 'g_analyze', 'g_angle', 'g_bar', 'g_bond', 'g_bundle', 'g_chi', 'g_cluster', 'g_clustsize', 'g_confrms', 'g_count', 'g_covar', 'g_current', 'g_density', 'g_densmap', 'g_dielectric', 'g_dih', 'g_dipoles', 'g_disre', 'g_dist', 'g_dyndom', 'g_enemat', 'g_energy', 'g_filter', 'g_flux', 'g_gyrate', 'g_h2order', 'g_hbond', 'g_helix', 'g_helixorient', 'g_kinetics', 'g_lie', 'g_luck', 'g_mdmat', 'g_membed', 'g_mindist', 'g_morph', 'g_msd', 'g_nmeig', 'g_nmens', 'g_nmtraj', 'g_order', 'g_pme_error', 'g_polystat', 'g_potential', 'g_principal', 'g_protonate', 'g_rama', 'g_rdf', 'g_ri3dc', 'g_rms', 'g_rmsdist', 'g_rmsf', 'g_rotacf', 'g_rotmat', 'g_saltbr', 'g_sas', 'g_select', 'g_sgangle', 'g_sham', 'g_sigeps', 'g_sorient', 'g_spatial', 'g_spol', 'g_tcaf', 'g_traj', 'g_tune_pme', 'g_vanhove', 'g_velacc', 'g_wham', 'g_wheel', 'g_x2top', 'genbox', 'genconf', 'genion', 'genrestr', 'gmxcheck', 'gmxdump', 'grompp', 'make_edi', 'make_ndx', 'mdrun', 'mdrun_d', 'mk_angndx', 'pdb2gmx', 'tpbconv', 'trjcat', 'trjconv', 'trjorder', 'xpm2ps']

and yes -- I do source GMXRC.

Of cource -- I can tweak the util names in ~/.gromacswrapper.cfg -- but maybe there's a way to set the suffix during installation (I get it with python setup.py install --user --record files.lst)?

[orbeckst]

At the moment you must edit .gromacswrapper.cfg.

We could add a tiny script/function that generates the starting list.