def done():
# Update values from table.
for i in range(subindex):
safari.NG[i]=parseVar(table.item(0,i).text())
safari.GMAX[i]=parseVar(table.item(1,i).text())
safari.save()
window.close()
def edit():
safari.NBASIS = parseVar(text.displayText())
# Pad the array.
i = len(safari.BASIS)
while i < safari.NBASIS:
safari.BASIS.append([0.0,0.0,0.0,0])
i = len(safari.BASIS)
safari.save()
def done():
# Update values from table.
for i in range(subindex):
site = safari.BASIS[i]
for j in range(4):
site[j] = parseVar(table.item(i,j).text())
safari.save()
window.close()
def edit():
safari.NBG = parseVar(textg.displayText())
# Pad the array.
i = len(safari.NG)
while i < safari.NBG:
safari.NG.append(0)
safari.GMAX.append(0)
i = len(safari.NG)
safari.save()
def edit():
safari.NTYPES = parseVar(text.displayText())
# Pad the arrays.
i = len(safari.ATOMS)
while i < safari.NTYPES:
safari.ATOMS.append([0.0,0])
safari.SPRINGS.append([0.0,0.0,0.0])
i = len(safari.ATOMS)
safari.save()
def edit():
safari.NBZ = parseVar(textz.displayText())
# Pad the array.
i = len(safari.NZ)
while i < safari.NBZ:
safari.NZ.append(0)
safari.ZMAX.append(0)
i = len(safari.NG)
safari.save()
def done():
# Update values from table.
for i in range(subindex):
atom = safari.ATOMS[i]
spring = safari.SPRINGS[i]
atom[0] = parseVar(table.item(i,0).text())
atom[1] = parseVar(table.item(i,1).text())
new = parseVar(table.item(i,2).text())
old = atom[2]
if new != old:
print('Should update mass an charge from table')
atom[2] = new
spring[0] = parseVar(table.item(i,3).text())
spring[1] = parseVar(table.item(i,4).text())
spring[2] = parseVar(table.item(i,5).text())
safari.save()
window.close()
def edit():
safari.GTOL = parseVar(textgt.displayText())
safari.save()
def edit():
safari.RRMIN = parseVar(text.displayText())
safari.save()
def edit():
safari.SENRGY = parseVar(text.displayText())
safari.save()
def edit():
safari.BDIST = parseVar(text.displayText())
safari.save()
def edit():
safari.TEMP = parseVar(text.displayText())
safari.save()
def edit():
safari.NITER = parseVar(text.displayText())
safari.save()
def edit():
safari.NUMCHA = parseVar(textn.displayText())
safari.save()
def edit():
safari.IIMPOT = parseVar(text.displayText())
safari.save()
def edit():
safari.XSTEP = parseVar(textxf.displayText())
safari.save()
def edit():
safari.SYMION = parseVar(text.displayText())
# TODO if this is set, it should then update
# Mass from a lookup table.
safari.save()
def edit():
safari.ATOMK = parseVar(text.displayText())
safari.save()
def edit():
safari.ABSERR = parseVar(text.displayText())
safari.save()
def edit():
safari.DEMAX = parseVar(text.displayText())
safari.save()
def edit():
safari.NDTECT = parseVar(text.displayText())
safari.save()
def edit():
safari.ESIZE = parseVar(text.displayText())
safari.save()
def edit():
safari.RNEIGH = parseVar(text.displayText())
safari.save()
def edit():
safari.MINDIV = parseVar(text.displayText())
safari.save()
def edit():
safari.YSTART = parseVar(textya.displayText())
safari.save()
def edit():
safari.NWRITY = parseVar(text.displayText())
safari.save()
