1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
|
#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
Abinit Post Process Application
author: Martin Alexandre
last edited: May 2013
"""
import sys,os
import string, math
from PyQt4 import Qt,QtGui,QtCore
from numpy import pi
class Conversion(QtGui.QWidget):
def __init__(self, parent = None):
self.initUI(parent)
#Unit by default (from the output files):
self.default = {'Pressure':['GPa',1],'Energy':['Ha',1],'Temperature':['K',0],'Volume':["Bohr^3",1],\
'Distance':["Bohr",1],'Angle':["Degree",1]}
#Unit Change:
self.units_change = {'Pressure':['GPa',1],'Energy':["Ha",1],'Temperature':['K',0],'Volume':["Bohr^3",1],\
'Distance':["Bohr",1],'Angle':["Degree",1]}
self.setBox(self.default)
def initUI(self, parent):
#-----------------Creation of the windows----------------------------#
QtGui.QWidget.__init__(self, parent)
self.setWindowTitle('Units')
self.setFixedSize(260, 250)
self.center()
self.layout = QtGui.QGridLayout()
self.setLayout(self.layout)
self.pbapply = QtGui.QPushButton("apply")
self.pbapply.setFixedSize(70,20)
self.pbapply.setEnabled(False)
self.connect(self.pbapply,QtCore.SIGNAL("clicked()"),self.apply)
self.pbcancel = QtGui.QPushButton("cancel")
self.pbcancel.setFixedSize(70,20)
self.connect(self.pbcancel,QtCore.SIGNAL("clicked()"),self.cancel)
self.pbok = QtGui.QPushButton("ok")
self.pbok.setFixedSize(70,20)
self.connect(self.pbok,QtCore.SIGNAL("clicked()"),self.ok)
self.lble = QtGui.QLabel('energy :')
self.lble.setFixedSize(100,20)
self.lblDistance = QtGui.QLabel('Distance :')
self.lblDistance.setFixedSize(100,20)
self.lblvol = QtGui.QLabel('Volume :')
self.lblvol.setFixedSize(100,20)
self.lblpress = QtGui.QLabel('Pressure :')
self.lblpress.setFixedSize(100,20)
self.lbltemp = QtGui.QLabel('Temperature :')
self.lbltemp.setFixedSize(100,20)
self.lblangle = QtGui.QLabel('Angle :')
self.lblangle.setFixedSize(100,20)
self.CBoxe = QtGui.QComboBox()
self.CBoxe.addItem("Ha")
self.CBoxe.addItem("eV")
self.connect(self.CBoxe,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxe.setFixedSize(100,20)
self.CBoxvol = QtGui.QComboBox()
self.CBoxvol.addItem("Bohr^3")
self.CBoxvol.addItem("Angstrom^3")
self.connect(self.CBoxvol,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxvol.setFixedSize(100,20)
self.CBoxDistance = QtGui.QComboBox()
self.CBoxDistance.addItem("Bohr")
self.CBoxDistance.addItem("Angstrom")
self.connect(self.CBoxDistance,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxDistance.setFixedSize(100,20)
self.CBoxpress = QtGui.QComboBox()
self.CBoxpress.addItem("Ha/bohr^3")
self.CBoxpress.addItem("GPa")
self.connect(self.CBoxpress,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxpress.setFixedSize(100,20)
self.CBoxtemp = QtGui.QComboBox()
self.CBoxtemp.addItem("K")
self.CBoxtemp.addItem("C")
self.connect(self.CBoxtemp,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxtemp.setFixedSize(100,20)
self.CBoxAngle = QtGui.QComboBox()
self.CBoxAngle.addItem("Degree")
self.CBoxAngle.addItem("Radian")
self.connect(self.CBoxAngle,QtCore.SIGNAL('currentIndexChanged(const QString&)'),self.boxChange)
self.CBoxAngle.setFixedSize(100,20)
self.layout.addWidget(self.lble , 1, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxe , 1, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lblvol , 2, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxvol , 2, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lblDistance , 3, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxDistance , 3, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lblpress , 4, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxpress, 4, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lbltemp , 5, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxtemp , 5, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.lblangle , 6, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.CBoxAngle , 6, 1, 1, 2, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.pbcancel , 8, 0, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.pbapply , 8, 1, 1, 1, QtCore.Qt.AlignCenter)
self.layout.addWidget(self.pbok , 8, 2, 1, 1, QtCore.Qt.AlignCenter)
#--------------------------------------------------------------------------#
def boxChange(self,unit):
self.pbapply.setEnabled(True)
def setBox(self,units):
self.CBoxe.setCurrentIndex(self.CBoxe.findText(units['Energy'][0]))
self.CBoxvol.setCurrentIndex(self.CBoxvol.findText(units['Volume'][0]))
self.CBoxpress.setCurrentIndex(self.CBoxpress.findText(units['Pressure'][0]))
self.CBoxtemp.setCurrentIndex(self.CBoxtemp.findText(units['Temperature'][0]))
self.CBoxDistance.setCurrentIndex(self.CBoxDistance.findText(units['Distance'][0]))
self.CBoxAngle.setCurrentIndex(self.CBoxAngle.findText(units['Angle'][0]))
def ok(self):
if self.pbapply.isEnabled():
self.changeUnits()
self.emit(QtCore.SIGNAL("myCustomizedSignal(PyQt_PyObject)"),self.units_change)
self.hide()
else:
self.hide()
def apply(self):
self.changeUnits()
self.emit(QtCore.SIGNAL("myCustomizedSignal(PyQt_PyObject)"),self.units_change)
self.pbapply.setEnabled(False)
def cancel(self):
self.hide()
def changeUnits(self):
#-----------------Conversion value (relative to the self.default)--------------:
self.conv = {'eV':27.2113834,'C':273.15,"Ha/bohr^3":1/29421.033e0,"Angstrom^3":0.5291772085936**3,\
"Angstrom":0.5291772085936,"Radian":pi/180}
self.units_change['Energy'][0] = str(self.CBoxe.currentText())
self.units_change['Volume'][0] = str(self.CBoxvol.currentText())
self.units_change['Pressure'][0] = str(self.CBoxpress.currentText())
self.units_change['Temperature'][0] = str(self.CBoxtemp.currentText())
self.units_change['Distance'][0] = str(self.CBoxDistance.currentText())
self.units_change['Angle'][0] = str(self.CBoxAngle.currentText())
#---------------Change the energy value--------------------#
if self.units_change['Energy'][0] != self.default['Energy'][0]:
self.units_change['Energy'][1] = self.conv[self.units_change['Energy'][0]]
else :
self.units_change['Energy'][1] = self.default['Energy'][1]
#-----------------------------------------------------------#
#---------------Change the temperature value-----------------#
if self.units_change['Temperature'][0] != self.default['Temperature'][0]:
self.units_change['Temperature'][1] = self.conv[self.units_change['Temperature'][0]]
else :
self.units_change['Temperature'][1] = self.default['Temperature'][1]
#-----------------------------------------------------------#
#---------------Change the Pressure value-----------------#
if self.units_change['Pressure'][0] != self.default['Pressure'][0]:
self.units_change['Pressure'][1] = self.conv[self.units_change['Pressure'][0]]
else :
self.units_change['Pressure'][1] = self.default['Pressure'][1]
#-----------------------------------------------------------#
#---------------Change the Volume value-----------------#
if self.units_change['Volume'][0] != self.default['Volume'][0]:
self.units_change['Volume'][1] = self.conv[self.units_change['Volume'][0]]
else :
self.units_change['Volume'][1] = self.default['Volume'][1]
#-----------------------------------------------------------#
#---------------Change the Distancess value-----------------#
if self.units_change['Distance'][0] != self.default['Distance'][0]:
self.units_change['Distance'][1] = self.conv[self.units_change['Distance'][0]]
else :
self.units_change['Distance'][1] = self.default['Distance'][1]
#-----------------------------------------------------------#
#---------------Change the Angles value-----------------#
if self.units_change['Angle'][0] != self.default['Angle'][0]:
self.units_change['Angle'][1] = self.conv[self.units_change['Angle'][0]]
else :
self.units_change['Angle'][1] = self.default['Angle'][1]
#-----------------------------------------------------------#
def showUnits(self):
self.setBox(self.units_change)
self.pbapply.setEnabled(False)
self.show()
def getUnits(self):
return self.units_change
def center(self):
screen = QtGui.QDesktopWidget().screenGeometry()
size = self.geometry()
self.move((screen.width()-size.width())/2, (screen.height()-size.height())/2)
|
