def run_bender(param_set, in_file):
system = param_set["system"]
ir = param_set["ir"]
rmin, rmax = param_set["rmin"], param_set["rmax"]
height = param_set["height"]
moldy_opm = param_set["moldy_opm"]
print 'running system: ' + system + ', ir = ' + str(ir)
print 'height = ' + str(height)
print 'rmin, rmax = %.2f, %.2f' %(rmin, rmax)
ue = parse_u_from_file(in_file)
optimize_c = optimize(ue, 'l_bfgs')
if not moldy_opm:
[E_b_surf, E_s_surf], [E_b, E_s], ue, normals \
= optimize_c.optimize_consts()
write_bender(E_b_surf, E_s_surf, normals, E_b, E_s, \
ue, param_set, in_file)
plot_e_surfaces(in_file)
write_synopsis(in_file)
if system != 'spiral':
study_height_synopsis(in_file)
try:
study_consts_proximity(in_file, 20)
except ValueError:
print 'voi hoh'
elif moldy_opm:
#optimize_c = optimize(ue, 'l_bfgs')
try:
params = read_bender_output(in_file, read_for_moldy = True)[0]
ue.set_const(params[("consts")])
ue.set_moldy(True)
except IOError:
print 'got io error from trying to import constants for moldy opm!!'
ue = optimize_c.optimize_consts()[2]
[E_s_surf, E_b_surf], [E_b, E_s], ue \
= optimize_c.optimize_moldy()[:4]
write_bender(E_b_surf, E_s_surf, E_b, E_s, ue, param_set)
def plot_e_surfaces(in_file, show = False):
asurf, umat, E_surfs, normals, path = read_bender_output(in_file)[1:]
plot_all(asurf[1], asurf[2], umat[1], umat[2], E_surfs[0], E_surfs[1], \
normals, path = path, show = show)
