def write_script(self):
print 'Writing the lammps script'
_mainpage_ = get_entriesvalue(self.s_entry_c)
_flag_ = True # data ok flag
_entries_ = [
'float', 'int', 'int', 'float:', 'float', 'int', 'float:', 'float',
'float:', 'float'
]
_flag_ *= self.check_datafile(bool)
_flag_ *= min(check_vars(_mainpage_[1:], _entries_))
if _flag_:
self._container_['mainpage'] = _mainpage_
_script_setup_ = [
_mainpage_, self._container_['advanced'][0],
self._container_['restrain']
]
self.master._script_ = self._container_
_flag_ = write_lammps_input(_script_setup_, self._convertdata_)
if _flag_:
print_dec_g('Lammps script done!')
self.master.swapbody(3)
def save_it(self, event=None):
g_names = []
g_aids = []
k_xyz_c = []
runs_c = []
lo = len(self._entries_)
for g_e in range(len(self.ent_c))[:lo]:
gr, ids, k_xyz, rns = get_entriesvalue(self.ent_c[g_e])
#print gr, ids, k_xyz, self.ch_init[g_e]
g_names.append(gr)
g_aids.append(ids)
k_xyz_c.append(k_xyz)
runs_c.append(rns)
self.master._aux_ = [[], None]
self.master._aux_[0] = [
g_names, g_aids, k_xyz_c, runs_c, self.ch_init[:lo]
]
if len(self.ent_c) > lo and max(self.ch_init[lo:]) > 0:
g_names = []
g_aids = []
k_xyz_c = []
runs_c = []
for g_e in range(len(self.ent_c))[lo:]:
gr, ids, k_xyz, rns = get_entriesvalue(self.ent_c[g_e])
g_names.append(gr)
g_aids.append(ids)
k_xyz_c.append(k_xyz)
runs_c.append(rns)
self.master._aux_[1] = [
g_names, g_aids, k_xyz_c, runs_c, self.ch_init[lo:]
]
self.exit_pop()
def build_finalbuttons(self):
''' Final Buttons '''
row = Frame(self)#.body)
# Final Button
Frame(row).pack(side='top', pady=4)# ------------------------ OJO
row.pack(fill='x')
row= Frame(self)#.body)
self.b1 = Button( row, text='Run',
command=( lambda re= self.r_entry_c :
run_script(*get_entriesvalue(re)))
)
self.b1.pack(side='right', padx=15, pady= 5)
b2 = Button(row, text='Quit', command= self.quit )
b2.pack(side='right', padx=5, pady= 4)
row.pack( side='right', fill='both', padx=5)
def save_it(self, event=None):
self.master._aux_ = get_entriesvalue(self.ent_c)
self.exit_pop()
def save_it(self):
self.master._solvatedinfo_ = get_entriesvalue(self.ent_c)
self.exit_pop()