Package: compwizard
Installationpip install compwizardCompounds.py documentationThis module creates virtual compounds either from a database or from user input.
The virtual compound object will contain its chemical and physical attributes.
A compound can be initialized either by entering the name of a compound exisitng in the current database or by manually passing the parameters.
Compounds created via the weights fractions of elements will have .mass and .chem attributes empty.
Database can be checked with theCompounds.ListDatabase()command.To import the package in the project, useimport ElementsThe Compounds library is found within it. You can also use the following:from Elements import Compoundscompound.set_compound(*args,ctype=None,mode='by_atom',name='new_compound')Parameters:*args:compound setup, string or 2 listsThe name of compound from database or two lists containing: first, the ratios or weights of elements, second, the elements.ctype:string, optionalThe initialization mode 'custom' or None, None is default and stands for a compound from the database.mode:string, optionalThe initialization type 'by_atom' or 'by_weight', 'by_atom' is default. This parameter should be defined if creating a 'custom' compound.name:string, optionalName of the new compound. Default is 'new_compound'. The name can be changed if desired by using the Compounds.give_name method.Example:fromElementsimportCompoundsnew_compound=Compounds.compound()new_compound.set_compound([2,1],['H','O'],ctype='custom')nem_compound.set_compound([0.12,0.88],['H','O'],ctype='custom',mode='by_weight')new_compound.set_compound('water')All compounds in the example will have the same properties.make_mixture_of(proportion, compounds)Parameters:proportion:listThe ratio which the compounds will be mixed, either in weight fraction or in parts.compounds:listList of compound objects.proportionandcompoundsmust have the same dimension.Example:fromElementsimportCompoundscompound1=Compounds.compound()compound2=Compounds.compound()compound1.set_compound('linoil')compound2.set_compound('TiWhite')new_compound=Compounds.max_mixture_of([25,75],[compound1,compound2])The compound created by the mixture function will be a mixture with 25% compound1 and 75% compound2.compound.set_attenuation(energy)Parameters:energy:stringorintegerThe element the compound will be attenuating.E.g.if energy is set as 'Pb', it means the coeficients will be calculated for the attenuation of lead lines. If an integer is entered, the coefficients will be calculated for that one specific energy. It will still return a tuple, but with the second element equal to 0.Example:mycompound=Compounds.compound()mycompound.set_compound('AuSheet')mycompound.set_attenuation('Pb')print(mycompound.lin_att,mycompound.tot_att)(1912.6349060000002, 2833.4862456446012) (103.1, 152.73821000000004)(by now the method returns a tuple, it will be changed in the future to return a dictionary with the line names as keys and the coefficients)compound.mix(proportion,compounds)Parameters:proportion:listThe ratio which the compounds will be mixed, either in weight fraction or in parts. The first value always refers to the compound starting the mixture, i.e. the object where the method is being applied to.compounds:listList containing the compound(s) objects to be mixed together.Example:water=Compounds.compound()water.set_compound('water')mycompound=Compounds.compound()mycompound.set_compound('Linoil')mixture=mycompound.mix([2,10],[water])print(mixture.weight)print(mixture.density){'H': 0.09166666666666667, 'O': 0.09166666666666667, 'C': 0.65}1.4756558333333334Attributeswater=Compounds.compound()water.set_compound('water').namereturns a string containing the name of the compound.print(water.name)'water'.massreturns a float value with the atomic mass of the compound.print(water.mass)18.02.chemreturns a dictionary with the total atomic mass of each constituent chemical element.print(water.chem){'H': 2.02, 'O': 16.0}.densityreturn a float value with the total density of the compoundprint(water.density)0.0009663706992230855.weightreturns a dictionary with the weight fraction of each constituent chemical element in a similar way of .chemprint(water.weight){'H': 0.1120976692563818, 'O': 0.8879023307436182}.originreturns a string with the origin of the compound. Values are: 'by_weight', 'by_atom', 'by_mixing' or 'from_database'print(water.origin)from_database.tot_attand.lin_atteach will return a tuple with the attenuation coefficients of a given element. .tot_att will return the total attenuation while .lin_att will returns the linear attenuation (the same as .tot_att multiplied by the compound's density).water.set_attenuation('Cu')print(water.lin_att)print(water.tot_att)(0.009849807036256424, 0.007272790368341503)(10.192576248612653, 7.525880466148724)If anintis passed as the set_attenuation argument, the tuple's second index will be 0.