# The example is 1of6

import AlGDock.BindingPMF_plots
import os, shutil, glob

self = None
while not os.path.isfile('dock/f_RL.pkl.gz'):
  del self
  self = AlGDock.BindingPMF_plots.BPMF_plots(\
    dir_dock='dock', dir_cool='cool',\
    ligand_tarball='prmtopcrd/ligand.tar.gz', \
    ligand_database='ligand.db', \
    forcefield='prmtopcrd/gaff.dat', \
    ligand_prmtop='ligand.prmtop', \
    ligand_inpcrd='ligand.trans.inpcrd', \
    receptor_tarball='prmtopcrd/receptor.tar.gz', \
    receptor_prmtop='receptor.prmtop', \
    receptor_inpcrd='receptor.trans.inpcrd', \
    receptor_fixed_atoms='receptor.pdb', \
    complex_tarball='prmtopcrd/complex.tar.gz', \
    complex_prmtop='complex.prmtop', \
    complex_inpcrd='complex.trans.inpcrd', \
    complex_fixed_atoms='complex.pdb', \
    score = 'prmtopcrd/anchor_and_grow_scored.mol2', \
    dir_grid='grids', \
    protocol='Adaptive', cool_therm_speed=1.5, dock_therm_speed=1.5,\
    sampler='NUTS', \
    MCMC_moves=1, \
    seeds_per_state=10, steps_per_seed=200, darts_per_seed=5, \
    sweeps_per_cycle=25, attempts_per_sweep=100, \
    steps_per_sweep=50, darts_per_sweep=1, \
    cool_repX_cycles=3, dock_repX_cycles=4, \
    site='Sphere', site_center=[1.74395, 1.74395, 1.74395], site_max_R=0.6, \
    site_density=10., \
    phases=['NAMD_Gas','NAMD_OBC'], \
    cores=-1, \
    rmsd=True,
    run_type='timed',
    max_time=0.25)
