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()