mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-27 05:35:37 -04:00
660b4699de
This update simply updates compliance of print statements, remove mixed space/tab indentation, exception construction calls and moves imports to start of script.
374 lines
9.8 KiB
Python
374 lines
9.8 KiB
Python
|
|
from nwchem import *
|
|
INT = 1010
|
|
CHAR = 1000
|
|
LOGICAL = 1011
|
|
DBL = 1013
|
|
from Tkinter import *
|
|
import signal
|
|
|
|
from SimpleDialog import *
|
|
import tkSimpleDialog
|
|
import os
|
|
import string
|
|
import types
|
|
|
|
class Xrtdb:
|
|
def __init__(self):
|
|
|
|
# The class is designed to have only one instance,
|
|
# so all of the X root stuff is in here.
|
|
|
|
# Ignore SIGCHLD so that ARMCI is not confused by the editor
|
|
signal.signal(signal.SIGCHLD, signal.SIG_DFL)
|
|
|
|
self.root = Tk(baseName = 'Xrtdb', className='xrtdb')
|
|
|
|
frame = Frame(self.root)
|
|
frame.pack(expand=YES,fill=BOTH)
|
|
|
|
self.scroll=Scrollbar(frame)
|
|
self.listbox = Listbox(frame,bd=2,relief="sunken",
|
|
yscrollcommand=(self.scroll.set))
|
|
self.scroll.config(command=self.listbox.yview)
|
|
|
|
list = []
|
|
try:
|
|
name = rtdb_first()
|
|
while (name):
|
|
list.append(name)
|
|
name = rtdb_next()
|
|
# end while
|
|
except NWChemError:
|
|
list.sort()
|
|
# end try
|
|
|
|
i = 0
|
|
for name in list:
|
|
self.listbox.insert(i,name)
|
|
i = i + 1
|
|
# end for
|
|
|
|
self.button=Label(frame);
|
|
self.button.quit=Button(self.button, text="Quit", command=frame.quit)
|
|
self.button.new=Button(self.button, text="New", command=self.new)
|
|
self.button.edit=Button(self.button, text="Edit", command=self.edit)
|
|
self.button.delete=Button(self.button, text="Delete", command=self.delete)
|
|
self.button.help=Button(self.button, text="Help", command=self.help)
|
|
|
|
self.text=Text(frame,bd=2,relief="sunken",height=1,width=35)
|
|
|
|
self.listbox.bind("<ButtonRelease-1>", func=self.select)
|
|
self.listbox.bind("<Double-ButtonRelease-1>",func=self.selectdouble)
|
|
|
|
self.button.pack(fill=X)
|
|
self.text.pack(fill=X)
|
|
self.scroll.pack(side=LEFT,fill=Y)
|
|
self.listbox.pack(fill=BOTH,expand=1)
|
|
self.button.quit.pack(side=LEFT,padx=5)
|
|
self.button.delete.pack(side=LEFT,padx=5)
|
|
self.button.edit.pack(side=LEFT,padx=5)
|
|
self.button.new.pack(side=LEFT,padx=5)
|
|
self.button.help.pack(side=LEFT,padx=5)
|
|
|
|
#wm title . "$filename"
|
|
#wm iconname . "Xrtdb"
|
|
|
|
self.root.mainloop()
|
|
# end def __init__
|
|
|
|
def new(self):
|
|
|
|
self.selection_clear()
|
|
|
|
dialog = SimpleDialog(self.root,text="Select data type",
|
|
buttons=["int","dbl","logical","char","cancel"])
|
|
status = dialog.go()
|
|
if (status == 0):
|
|
ma_type = INT
|
|
elif (status == 1):
|
|
ma_type = DBL
|
|
elif (status == 2):
|
|
ma_type = LOGICAL
|
|
elif (status == 3):
|
|
ma_type = 1000
|
|
else:
|
|
self.set_text("")
|
|
return
|
|
# end if
|
|
|
|
name = tkSimpleDialog.askstring("xrtdb","Enter name")
|
|
if (not name):
|
|
self.set_text("")
|
|
return
|
|
# end if
|
|
|
|
self.set_text("Edit %s of type %s" % (name,self.ma_type_name(ma_type)))
|
|
self.delete_tmpfile()
|
|
self.write_tmpfile("Replace this file with your data of type %s" %
|
|
self.ma_type_name(ma_type), 1000)
|
|
self.process_tmpfile(name, ma_type, 1)
|
|
# end def new
|
|
|
|
def edit(self):
|
|
|
|
try:
|
|
name = self.selection_value()
|
|
except:
|
|
self.set_text("Select an entry then edit")
|
|
return
|
|
# end try
|
|
|
|
self.set_text("Editing %s" % name)
|
|
try:
|
|
values = rtdb_get(name)
|
|
(ma_type, nelem, date) = rtdb_get_info(name)
|
|
except NWChemError:
|
|
self.set_text("Failed to get %s" % name)
|
|
self.selection_clear()
|
|
return
|
|
# end try
|
|
|
|
try:
|
|
self.write_tmpfile(values, ma_type)
|
|
except:
|
|
self.set_text("Failed writing file for edit")
|
|
self.selection_clear()
|
|
return
|
|
# end try
|
|
|
|
self.process_tmpfile(name, ma_type, 0)
|
|
# end def edit
|
|
|
|
def delete(self):
|
|
try:
|
|
name = self.selection_value()
|
|
except:
|
|
self.set_text("Select an entry then delete")
|
|
return
|
|
# end try
|
|
|
|
try:
|
|
rtdb_delete(name)
|
|
self.set_text("Deleted %s" % name)
|
|
self.listbox.delete(self.selection_index())
|
|
except NWChemError:
|
|
self.set_text("Failed to delete %s" % name)
|
|
# end try
|
|
self.selection_clear()
|
|
# end def delete
|
|
|
|
def help(self):
|
|
|
|
dialog = SimpleDialog(self.root,
|
|
text="Quit \t- immediately exits.\n"
|
|
"Delete \t- deletes selected entry.\n"
|
|
"Edit \t- edits selected entry, optional save.\n"
|
|
"New \t- makes new entry, prompts for type+name.\n"
|
|
"Help \t- this is all that there is.\n"
|
|
"\n"
|
|
"Single click on item to select it.\n"
|
|
"Double click on item to edit it.\n"
|
|
"\n"
|
|
"When editing\n"
|
|
"\t- enter one value per line.\n"
|
|
"\t- use true/false for logicals.\n"
|
|
"\t- use 'e' in floating point exponents.\n"
|
|
"\t- character strings are terminated at EOL.",
|
|
buttons=["Done"])
|
|
dialog.go()
|
|
# end def help
|
|
|
|
def select(self,event):
|
|
name = self.selection_value()
|
|
try:
|
|
(ma_type, nelem, date) = rtdb_get_info(name)
|
|
type = self.ma_type_name(ma_type)
|
|
self.set_text("%s = %s(%d) %s" % (name, type, nelem, date))
|
|
except NWChemError:
|
|
self.set_text("Failed to get info for %s" % name)
|
|
self.selection_clear()
|
|
# end try
|
|
# end def select
|
|
|
|
def selectdouble(self,event):
|
|
self.select(event)
|
|
self.edit()
|
|
# end def selectdouble
|
|
|
|
def selection_clear(self):
|
|
self.listbox.select_clear(0,"end")
|
|
# end def selection_clear
|
|
|
|
def selection_index(self):
|
|
item = self.listbox.curselection()
|
|
return int(item[0])
|
|
# end def selection_index
|
|
|
|
def selection_value(self):
|
|
return self.listbox.get(self.selection_index())
|
|
# end def selection_value
|
|
|
|
|
|
def set_text(self,string):
|
|
self.text.delete("0.0","end")
|
|
self.text.insert("0.0",string)
|
|
# end def set_text
|
|
|
|
def edit_tmpfile(self):
|
|
if (os.system('emacs xrtdbtmp.txt')):
|
|
raise "Edit failed"
|
|
# end if
|
|
# end def edit_tmpfile
|
|
|
|
def delete_tmpfile(self):
|
|
try:
|
|
os.remove('xrtdbtmp.txt')
|
|
except:
|
|
pass
|
|
# end try
|
|
# end def delete_tmpfile
|
|
|
|
def write_tmpfile(self, values, ma_type):
|
|
tmpfile = open('xrtdbtmp.txt','w+')
|
|
if (type(values) == type([])):
|
|
for value in values:
|
|
tmpfile.write(self.value_to_string(value,ma_type)+'\n')
|
|
# end for
|
|
else:
|
|
tmpfile.write(self.value_to_string(values,ma_type)+'\n')
|
|
# end if
|
|
tmpfile.close()
|
|
# end def write_tmpfile
|
|
|
|
def read_tmpfile(self, ma_type):
|
|
result = []
|
|
tmpfile = open('xrtdbtmp.txt','r')
|
|
|
|
line = tmpfile.readline()
|
|
while (line):
|
|
if (string.split(line)):
|
|
for value in string.split(line):
|
|
if (value):
|
|
try:
|
|
result.append(self.string_to_value(string.strip(value),ma_type))
|
|
except:
|
|
typename = self.ma_type_name(ma_type)
|
|
self.set_text("'%s' is not a valid %s" % (value,typename))
|
|
self.selection_clear()
|
|
tmpfile.close()
|
|
raise "Invalid type"
|
|
# end try
|
|
# end if
|
|
# end for
|
|
else:
|
|
result.append(" ")
|
|
# end if
|
|
line = tmpfile.readline()
|
|
# end while
|
|
tmpfile.close()
|
|
return result
|
|
# end def read_tmpfile
|
|
|
|
def process_tmpfile(self, name, ma_type, isnew):
|
|
|
|
# Edit tmpfile
|
|
# Prompt for saving changes
|
|
# Try to read the results
|
|
# Store in the database
|
|
# If it is a new entry update the listbox
|
|
|
|
try:
|
|
self.edit_tmpfile()
|
|
except "Edit failed":
|
|
self.set_text("Edit failed")
|
|
self.selection_clear()
|
|
# end try
|
|
|
|
dialog = SimpleDialog(self.root,text="Save edits?",buttons=["Yes","No"])
|
|
status = dialog.go()
|
|
|
|
if (status == 0):
|
|
try:
|
|
result = self.read_tmpfile(ma_type)
|
|
except "Invalid type":
|
|
return # msg set in read_tmpfile
|
|
# end try
|
|
|
|
try:
|
|
rtdb_put(name,result,ma_type)
|
|
self.set_text("%s edits saved" % name)
|
|
except NWChemError:
|
|
self.set_text("%s save failed!" % name)
|
|
# end try
|
|
if (isnew):
|
|
# end if
|
|
# end if
|
|
# end def process_tmpfile
|
|
n = 0
|
|
try:
|
|
while (name > self.listbox.get(n)):
|
|
n = n + 1
|
|
# end while
|
|
except:
|
|
pass
|
|
# end try
|
|
self.listbox.insert(n,name)
|
|
self.listbox.see(n)
|
|
else:
|
|
self.set_text("%s nothing saved" % name)
|
|
|
|
self.selection_clear()
|
|
|
|
def value_to_string(self,value,ma_type):
|
|
if (ma_type == INT):
|
|
return "%d" % value
|
|
elif (ma_type == DBL):
|
|
return "%21.15e" % value
|
|
elif (ma_type == LOGICAL):
|
|
if (value):
|
|
return "true"
|
|
else:
|
|
return "false"
|
|
# end if
|
|
elif (ma_type == 1000): # since Tk overwrites defn of CHAR
|
|
return value
|
|
else:
|
|
return value
|
|
# end if
|
|
# end def value_to_string
|
|
|
|
def string_to_value(self,value,ma_type):
|
|
if (ma_type == INT):
|
|
return string.atoi(value)
|
|
elif (ma_type == DBL):
|
|
return string.atof(value)
|
|
elif (ma_type == LOGICAL):
|
|
if (value == "true"):
|
|
return 1
|
|
elif (value == "false"):
|
|
return 0
|
|
else:
|
|
raise NWChemError('invalid value')
|
|
# end if
|
|
elif (ma_type == 1000): # since Tk overwrites defn of CHAR
|
|
return value
|
|
else:
|
|
raise NWChemError('invalid type')
|
|
# end if
|
|
# end def string_to_value
|
|
|
|
def ma_type_name(self, ma_type):
|
|
if (ma_type == INT):
|
|
return "int"
|
|
elif (ma_type == DBL):
|
|
return "double"
|
|
elif (ma_type == LOGICAL):
|
|
return "logical"
|
|
elif (ma_type == 1000): # since Tk overwrites defn of CHAR
|
|
return "char"
|
|
else:
|
|
raise NWChemError('invalid type')
|
|
# end if
|
|
# end def ma_type_name
|
|
# end class Xrtdb
|