def create_content(self):
label0 = Label(self, text=self._briefing_)
label0.pack(side="top", fill="both", expand=True, padx=50, pady=20)
# just a line
bottom_hline_deco(self)
# lets create space to do some stuff ...
self.entr_maxlen = int(len(max(self._entries_, key=len)) * 2.5 / 3.0)
row2fill = Frame(self)
#print self._entries_,'\n', self._defvals_,
#'\n',len(self._entries_),'\n', len(self._defvals_)
aline = 0
for e in range(len(self._entries_)):
if self._entries_[e] == '---':
aline += 1
bottom_hline_deco(row2fill)
#print self._entries_[e]
else:
self.ent_c.append(
create_entry(row2fill, self._entries_[e],
self._defvals_[e - aline], self.entr_maxlen))
row2fill.pack(side="top", padx=1, pady=5)
self.bottom_button_row()
def create_content(self):
self.pop = Toplevel(self.master)
self.pop.grab_set() # when you show the popup
self.pop.wm_title(' ' * 20 + self._title_)
self.pop.geometry('{:d}x{:d}+{:d}+{:d}'.format(*self._vertex_))
label0 = Label(self.pop, text=self._briefing_)
label0.pack(side="top", fill="both", expand=True, padx=100, pady=20)
# just a line
bottom_hline_deco(self.pop)
# lets create space to do some stuff ...
row2fill = Frame(self.pop)
for e in range(len(self._entries_)):
self.ent_c.append(
create_entry(row2fill, self._entries_[e], self._defvals_[e],
self.entr_maxlen))
row2fill.pack(side="top", padx=1, pady=5)
self.bottom_button_row()
self.master.solv_b.config(bg='gray40', width=45) #cyan')
def createWidgets(self):
'create the script gui'
# first header row
row = Frame(self)
TEXT1= "\nIn this section you can run scripts "
Label(row, text=TEXT1, anchor='w').pack(side='top', padx=2, pady=10)
row.pack( side='top', fill='x', padx=5)
bottom_hline_deco(self)
''' RUN section '''
entr_maxlen = int(8*2.5)
self.r_entry_c = []
row2fill = Frame(self)
row2fill_l = Frame( row2fill)
_def_inname_ = 'in.gro2lam'
if self.master._convertdata_ <> []:
_def_dataname_ = self.master._convertdata_['filename']
_folder_ = '/'.join( _def_dataname_.split('/')[:-1]+[''])
_def_inname_ = _folder_ + _def_inname_
else:
_def_inname_ = './' + 'in.gro2lam'
b_enb = ( self.master._convertdata_ == None)
self.r_entry_c.append( createfileentry( self,
'Select the script to run',
_def_inname_,
['.in', 'in.*'],
['lammps input',]*2,
b_enb
)
)
_entries_ = ['Machine', 'Cores']
_defvals_=[['lammps-daily',
[ 'lammps', 'lmp_mpi', 'lmp_ubuntu' ,'lammps-daily']],
[ 1, {1}|set(range(3*3*3+1)[::2][1:])|{27,28}] # should be enough
]
for e in range(len(_entries_)):
self.r_entry_c.append(create_entry(row2fill_l,
_entries_[e],
_defvals_[e],
entr_maxlen))
row2fill_l.pack(side="left")
row2fill_r = Frame(row2fill)
row2fill_r.pack(side="right")
row2fill.pack(side="top", padx=1, pady=5)
bottom_hline_deco(self, bottom_hline_deco(self))
self.build_finalbuttons()
if self.master.test:
self.after(2000, self.master.master.destroy )
print '\n'+'-'*20 + ' Test ended ' + '-'*20
def create_main_section(self):
'''Section for main input values '''
#=====================================================================
''' Create script section '''
row2fill = Frame(self)
row2fill_l = Frame(row2fill)
self.s_entry_c = []
_mainpage_ = self._container_['mainpage']
_defvals_ = [ '0.1', '1000',
'1000', '300:299', '100',
'1000','10:1', '1000', '299:300', '100']
_def_dataname_ = './data.gro2lam'
if self._convertdata_ <> None:
_def_dataname_ = self._convertdata_['filename']
elif _mainpage_ <> []:
_def_dataname_ = _mainpage_[0]
_defvals_ = _mainpage_[1:]
self.s_entry_c.append( createfileentry( self,
'Lammps data file to work',
_def_dataname_,
['.data', 'data.*'],
['lammps data', 'lammps data'],
(self._convertdata_ == None)
)
)
_entries_= [ 'Timestep [fs]', '-','NVE steps [#ts]','-',
'NVT steps [#ts]','Temperature at start:end [K]',
'Temperature damping [fs]',
'-','NPT steps [#ts]', 'Pressure at start:end [atm]',
'Pressure damping [fs]',
'Temperature at start:end [K]', 'Temperature damping [fs]'
]
entr_maxlen = int(len(max(_entries_, key=len))*2.5/3)
c=0
for e in range(len(_entries_)):
if _entries_[e]=='-':
bottom_hline_deco(row2fill_l)
c+=1
else:
self.s_entry_c.append(create_entry(row2fill_l,
_entries_[e],
_defvals_[e-c],
entr_maxlen))
row2fill_l.pack( side="left")
# ====================
row2fill.pack(side="top", padx=1, pady=5)
def createWidgets(self):
'create the script gui'
# first header row
row = Frame(self)
TEXT1 = "\nIn this section you can create scripts "
Label(row, text=TEXT1, anchor='w').pack(side='top', padx=2, pady=1)
row.pack(side='top', fill='x', padx=5)
bottom_hline_deco(self)
bottom_hline_deco(self, self.create_main_section)
self.build_finalbuttons()
def create_content(self):
label0 = Label(self, text=self._briefing_)
label0.pack(side="top", fill="both", expand=True, padx=50, pady=20)
# just a line
bottom_hline_deco(self)
# lets create space to do some stuff ...
self.entr_maxlen = int(
(len(max(self._entries_, key=len))) * 2.5 / 3.0) + 8
self.row2fill = Frame(self)
if self.ch_init == []:
for e in range(len(self._entries_)):
self.ent_c.append(
create_entry(row2fill, self._entries_[e],
self._defvals_[e], self.entr_maxlen))
else:
#self.ent_c=[[],[]]
for _e_ in range(len(self._entries_)):
self.create_entry_ck(self.row2fill, _e_)
if self.extra_checkb == None:
# - add 1 more x kind line
self.add_new_line()
self.ch_init += [0]
else:
#print self.extra_checkb
gr, ids, k_xyz, rns, cks = self.extra_checkb
for _e_ in range(len(gr)):
cnt = gr[_e_], ids[_e_], k_xyz[_e_], rns[_e_]
self.create_entry_ck(self.row2fill, None, cnt)
self.ch_init += cks
self.set_ckbuttonstate(self.ch_init)
self.row2fill.pack(side="top", padx=1, pady=5)
self.bottom_button_row()
def create_conversion_gui(self):
# first header row
row = Frame(self)
TEXT1= "\nSelect the parameters to perform the conversion: "
Label(row, text=TEXT1, anchor='w').pack(side='top', padx=2, pady=10)
row.pack( side='top', fill='x', padx=5)
bottom_hline_deco(self)
# file section
#======================= DEFAULTS =========================
ex_files=['./Examples/IONP/Original/SPIO_part-water-em.gro',
'./Examples/IONP/Original/SPIO_part.top',
'./Examples/IONP/Original/forcefield.itp',
'./Examples/IONP/Original/ffoplsaaSI_FE_WATnb.itp',
'./Examples/IONP/Original/ffoplsaaSI_FE_WATbon.itp'
]
#ex_files=['conf.gro','topol.top','forcefield.itp','nb.itp','bon.itp']
_atomstyle_ = 'full'
_radio_ = 1
data_cont = self.master._convert_['setup']
if data_cont <> []:
ex_files = data_cont[:-2]
_atomstyle_ = data_cont[-2]
_radio_ = data_cont[-1]
fi_txt=['Enter the gro file',
'Enter the top file',
'Enter the forcefield file',
'Enter the non bonded file',
'Enter the bonded file'
]
for fi in range( len( ex_files)):
self.objt_c.append( self.master.createfileentry( self, fi_txt[fi],
ex_files[fi],
)
)
bottom_hline_deco( self)
bottom_hline_deco( self, self.atomstyle)
self.objt_c[-1].set( _atomstyle_)
self.sol_buffer = _radio_
bottom_hline_deco( self, self.build_solvation_section)
self.objt_c[-1].set( _radio_)
# Final Buttons
self.build_finalbuttons()
def createWidgets(self):
'create the script gui'
# first header row
row = Frame(self)
TEXT1 = "\nIn this section you can run scripts "
Label(row, text=TEXT1, anchor='w').pack(side='top', padx=2, pady=10)
row.pack(side='top', fill='x', padx=5)
bottom_hline_deco(self)
''' RUN section '''
entr_maxlen = int(8 * 2.5)
self.r_entry_c = []
row2fill = Frame(self)
row2fill_l = Frame(row2fill)
self.r_entry_c.append(
self.master.createfileentry(row2fill_l, 'Select the script to run',
'./in.gro2lam'))
_entries_ = ['Machine', 'Cores']
_defvals_ = [
[
'lammps-daily',
['lammps', 'lmp_mpi', 'lmp_ubuntu', 'lammps-daily']
],
[1, range(4 * 4 * 4 + 1)[1:]] # should be enough
]
for e in range(len(_entries_)):
self.r_entry_c.append(
create_entry(row2fill_l, _entries_[e], _defvals_[e],
entr_maxlen))
row2fill_l.pack(side="left")
row2fill_r = Frame(row2fill)
row2fill_r.pack(side="right")
row2fill.pack(side="top", padx=1, pady=5)
bottom_hline_deco(self, bottom_hline_deco(self))
self.build_finalbuttons()
def create_conversion_gui(self):
# file section
#======================= DEFAULTS =========================
_autoload_ = 0
eg_files = [
'./Examples/IONP/gromacs/SPIO_em.gro',
'./Examples/IONP/gromacs/SPIO_part.top',
'./Examples/IONP/gromacs/forcefield.itp',
'./Examples/IONP/gromacs/ffoplsaaSI_FE_WATnb.itp',
'./Examples/IONP/gromacs/ffoplsaaSI_FE_WATbon.itp'
]
#eg_files=['conf.gro','topol.top','forcefield.itp','nb.itp','bon.itp']
_atomstyle_ = 'full'
data_cont = self.master._convert_['setup']
if data_cont <> []:
_autoload_ = data_cont[0]
eg_files = data_cont[1:-1]
_atomstyle_ = data_cont[-1]
if _autoload_:
enabled = [1, 1, 0, 0, 0]
else:
enabled = [1, 1, 1, 1, 1]
fi_txt = [
'Enter the gro file', 'Enter the top file',
'Enter the forcefield file', 'Enter the non bonded file',
'Enter the bonded file'
]
###### CONSTRUCTION SITE ###############
## CS first header row
row = Frame(self)
TEXT1 = "\nSelect the parameters to perform the conversion: "
Label(row, text=TEXT1, anchor='w').pack(side='top', padx=2, pady=10)
row.pack(side='top', fill='x', padx=5)
bottom_hline_deco(self)
## CS files ------------------------- :@
# appends file entries capturing button also
self.objt_c.append(_autoload_) # allocating space for autoload in [0]
for fi in range(len(eg_files)):
self.file_e.append(
File_Entry(self, e_txt=fi_txt[fi], e_val=eg_files[fi]))
self.file_e[-1].setter(enabled[fi])
self.objt_c.append(self.file_e[-1]._entry)
self.file_e[-1].pack(fill='x')
if fi == 1:
self.file_e[-1]._strvar.trace('w', self.load_top_file)
#sv = self.file_e[-1]._strvar
#sv.trace('w', lambda name, index, mode, sv=sv: self.load_top_file(sv) )
#"w"
bottom_hline_deco(self)
## CS autoload ------------------------- :@
# self.objt_c.append inside
self.autoload_buffer = ''
self.autoloadff()
bottom_hline_deco(self)
## CS atom style ------------------------- :@
# self.objt_c.append inside
bottom_hline_deco(self, self.atomstyle)
self.objt_c[-1].set(_atomstyle_)
# Final Buttons ------------------------- :@
self.build_finalbuttons()
###### END CONSTRUCTION SITE -> PACK OUTSIDE #########
if self.master.test:
print 'Seeing main gro2lam converter GUI'
self.after(2000, self.test_hook)
