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247 lines (230 loc) · 7.4 KB
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use quote::quote;
use syn::DeriveInput;
use crate::implement;
const OPT_IMPLS: [&str; 4] = [
"bond_lengths",
"molar_weight",
"fluid_parameters",
"pair_potential",
];
pub(crate) fn expand_helmholtz_energy_functional(
input: DeriveInput,
) -> syn::Result<proc_macro2::TokenStream> {
let variants = match input.data {
syn::Data::Enum(syn::DataEnum { ref variants, .. }) => variants,
_ => panic!("this derive macro only works on enums"),
};
let from = impl_from(variants)?;
let functional = impl_helmholtz_energy_functional(variants)?;
let molar_weight = impl_molar_weight(variants)?;
let fluid_parameters = impl_fluid_parameters(variants)?;
let pair_potential = impl_pair_potential(variants)?;
Ok(quote! {
#from
#functional
#molar_weight
#fluid_parameters
#pair_potential
})
}
// extract the variant name and the name of the functional,
// i.e. PcSaft(PcSaftFunctional) will return (PcSaft, PcSaftFunctional)
fn extract_names(variant: &syn::Variant) -> syn::Result<(&syn::Ident, &syn::Ident)> {
let name = &variant.ident;
let field = if let syn::Fields::Unnamed(syn::FieldsUnnamed { ref unnamed, .. }) = variant.fields
{
if unnamed.len() != 1 {
return Err(syn::Error::new_spanned(
unnamed,
"expected tuple struct with single HelmholtzFunctional as variant",
));
}
&unnamed[0]
} else {
return Err(syn::Error::new_spanned(
name,
"expected variant with a HelmholtzFunctional as data",
));
};
let inner = if let syn::Type::Path(syn::TypePath { ref path, .. }) = &field.ty {
path.get_ident()
} else {
None
}
.ok_or_else(|| syn::Error::new_spanned(field, "expected HelmholtzFunctional"))?;
Ok((name, inner))
}
fn impl_from(
variants: &syn::punctuated::Punctuated<syn::Variant, syn::token::Comma>,
) -> syn::Result<proc_macro2::TokenStream> {
variants
.iter()
.map(|v| {
let (variant_name, functional_name) = extract_names(v)?;
Ok(quote! {
impl From<#functional_name> for FunctionalVariant {
fn from(f: #functional_name) -> Self {
Self::#variant_name(f)
}
}
})
})
.collect()
}
fn impl_helmholtz_energy_functional(
variants: &syn::punctuated::Punctuated<syn::Variant, syn::token::Comma>,
) -> syn::Result<proc_macro2::TokenStream> {
let subset = variants.iter().map(|v| {
let name = &v.ident;
quote! {
Self::#name(functional) => functional.subset(component_list).into()
}
});
let molecule_shape = variants.iter().map(|v| {
let name = &v.ident;
quote! {
Self::#name(functional) => functional.molecule_shape()
}
});
let compute_max_density = variants.iter().map(|v| {
let name = &v.ident;
quote! {
Self::#name(functional) => functional.compute_max_density(moles)
}
});
let contributions = variants.iter().map(|v| {
let name = &v.ident;
quote! {
Self::#name(functional) => functional.contributions()
}
});
let ideal_gas = variants.iter().map(|v| {
let name = &v.ident;
quote! {
Self::#name(functional) => functional.ideal_gas()
}
});
let mut bond_lengths = Vec::new();
for v in variants.iter() {
if implement("bond_lengths", v, &OPT_IMPLS)? {
let name = &v.ident;
bond_lengths.push(quote! {
Self::#name(functional) => functional.bond_lengths(temperature)
});
}
}
Ok(quote! {
impl HelmholtzEnergyFunctional for FunctionalVariant {
fn subset(&self, component_list: &[usize]) -> DFT<Self> {
match self {
#(#subset,)*
}
}
fn molecule_shape(&self) -> MoleculeShape {
match self {
#(#molecule_shape,)*
}
}
fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
match self {
#(#compute_max_density,)*
}
}
fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
match self {
#(#contributions,)*
}
}
fn ideal_gas(&self) -> &dyn IdealGasContribution {
match self {
#(#ideal_gas,)*
}
}
fn bond_lengths(&self, temperature: f64) -> UnGraph<(), f64> {
match self {
#(#bond_lengths,)*
_ => Graph::with_capacity(0, 0),
}
}
}
})
}
fn impl_molar_weight(
variants: &syn::punctuated::Punctuated<syn::Variant, syn::token::Comma>,
) -> syn::Result<proc_macro2::TokenStream> {
let mut molar_weight = Vec::new();
for v in variants.iter() {
if implement("molar_weight", v, &OPT_IMPLS)? {
let name = &v.ident;
molar_weight.push(quote! {
Self::#name(functional) => functional.molar_weight()
});
}
}
Ok(quote! {
impl MolarWeight for FunctionalVariant {
fn molar_weight(&self) -> SIArray1 {
match self {
#(#molar_weight,)*
_ => unimplemented!()
}
}
}
})
}
fn impl_fluid_parameters(
variants: &syn::punctuated::Punctuated<syn::Variant, syn::token::Comma>,
) -> syn::Result<proc_macro2::TokenStream> {
let mut epsilon_k_ff = Vec::new();
let mut sigma_ff = Vec::new();
for v in variants.iter() {
if implement("fluid_parameters", v, &OPT_IMPLS)? {
let name = &v.ident;
epsilon_k_ff.push(quote! {
Self::#name(functional) => functional.epsilon_k_ff()
});
sigma_ff.push(quote! {
Self::#name(functional) => functional.sigma_ff()
});
}
}
Ok(quote! {
impl FluidParameters for FunctionalVariant {
fn epsilon_k_ff(&self) -> Array1<f64> {
match self {
#(#epsilon_k_ff,)*
_ => unimplemented!()
}
}
fn sigma_ff(&self) -> &Array1<f64> {
match self {
#(#sigma_ff,)*
_ => unimplemented!()
}
}
}
})
}
fn impl_pair_potential(
variants: &syn::punctuated::Punctuated<syn::Variant, syn::token::Comma>,
) -> syn::Result<proc_macro2::TokenStream> {
let mut pair_potential = Vec::new();
for v in variants.iter() {
if implement("pair_potential", v, &OPT_IMPLS)? {
let name = &v.ident;
pair_potential.push(quote! {
Self::#name(functional) => functional.pair_potential(i, r, temperature)
});
}
}
Ok(quote! {
impl PairPotential for FunctionalVariant {
fn pair_potential(&self, i: usize, r: &Array1<f64>, temperature: f64) -> Array2<f64> {
match self {
#(#pair_potential,)*
_ => unimplemented!()
}
}
}
})
}