From 7a79ea961961536ce02697aa1e0210ca15437428 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 3 Nov 2022 21:36:27 -0400
Subject: [PATCH] Update PC-SAFT
Closing in with the models
---
include/teqp/json_builder.hpp | 26 +++++++++++++++++++++++++-
include/teqp/models/pcsaft.hpp | 22 ++++++++--------------
interface/pybind11_wrapper.cpp | 13 -------------
setup.py | 22 ++++++++++++++++++++++
4 files changed, 55 insertions(+), 28 deletions(-)
diff --git a/include/teqp/json_builder.hpp b/include/teqp/json_builder.hpp
index c002210..f9c5531 100644
--- a/include/teqp/json_builder.hpp
+++ b/include/teqp/json_builder.hpp
@@ -59,7 +59,31 @@ namespace teqp {
return CPA::CPAfactory(spec);
}
else if (kind == "PCSAFT") {
- return PCSAFT::PCSAFTfactory(spec);
+ using namespace PCSAFT;
+ Eigen::ArrayXXd kmat(0, 0);
+ if (spec.contains("kmat")){
+ kmat = build_square_matrix(spec["kmat"]);
+ }
+
+ if (spec.contains("names")){
+ return PCSAFTMixture(spec["names"], kmat);
+ }
+ else if (spec.contains("coeffs")){
+ std::vector<SAFTCoeffs> coeffs;
+ for (auto j : spec["coeffs"]) {
+ SAFTCoeffs c;
+ c.name = j.at("name");
+ c.m = j.at("m");
+ c.sigma_Angstrom = j.at("sigma_Angstrom");
+ c.epsilon_over_k = j.at("epsilon_over_k");
+ c.BibTeXKey = j.at("BibTeXKey");
+ coeffs.push_back(c);
+ }
+ return PCSAFTMixture(coeffs, kmat);
+ }
+ else{
+ throw std::invalid_argument("you must provide names or coeffs, but not both");
+ }
}
else if (kind == "multifluid") {
return multifluidfactory(spec);
diff --git a/include/teqp/models/pcsaft.hpp b/include/teqp/models/pcsaft.hpp
index 9478056..d6d1767 100644
--- a/include/teqp/models/pcsaft.hpp
+++ b/include/teqp/models/pcsaft.hpp
@@ -44,6 +44,13 @@ public:
throw std::invalid_argument("Bad name:" + name);
}
}
+ auto get_coeffs(const std::vector<std::string>& names){
+ std::vector<SAFTCoeffs> c;
+ for (auto n : names){
+ c.push_back(get_normal_fluid(n));
+ }
+ return c;
+ }
};
/// Eqn. A.11
@@ -197,21 +204,8 @@ private:
public:
PCSAFTMixture(const std::vector<std::string> &names, const Eigen::ArrayXXd& kmat = {}) : names(names), kmat(kmat)
{
- check_kmat(names.size());
- m.resize(names.size());
- mminus1.resize(names.size());
- sigma_Angstrom.resize(names.size());
- epsilon_over_k.resize(names.size());
- auto i = 0;
PCSAFTLibrary library;
- for (auto name : names) {
- const SAFTCoeffs& coeff = library.get_normal_fluid(name);
- m[i] = coeff.m;
- mminus1[i] = m[i] - 1;
- sigma_Angstrom[i] = coeff.sigma_Angstrom;
- epsilon_over_k[i] = coeff.epsilon_over_k;
- i++;
- }
+ PCSAFTMixture(library.get_coeffs(names), kmat);
};
PCSAFTMixture(const std::vector<SAFTCoeffs> &coeffs, const Eigen::ArrayXXd &kmat = {}) : kmat(kmat)
{
diff --git a/interface/pybind11_wrapper.cpp b/interface/pybind11_wrapper.cpp
index e2805b9..afb0909 100644
--- a/interface/pybind11_wrapper.cpp
+++ b/interface/pybind11_wrapper.cpp
@@ -9,18 +9,9 @@ using namespace py::literals;
#define stringify(A) #A
-// The implementation of each prototype are in separate files to move the compilation into
-// multiple compilation units so that multiple processors can be used
-// at the same time to carry out the compilation
-//
-// This speeds up things a lot on linux, but not much in MSVC
-void add_vdW(py::module &m);
void add_PCSAFT(py::module& m);
-void add_CPA(py::module& m);
void add_multifluid(py::module& m);
void add_multifluid_mutant(py::module& m);
-void add_cubics(py::module& m);
-void add_model_potentials(py::module& m);
template<typename Model, int iT, int iD, typename Class>
void add_ig_deriv_impl(Class& cls) {
@@ -210,13 +201,9 @@ void init_teqp(py::module& m) {
add_ig_derivatives<IdealHelmholtz>(m, alphaig);
alphaig.def("get_deriv_mat2", [](const IdealHelmholtz &ig, double T, double rho, const Eigen::ArrayXd& z){return DerivativeHolderSquare<2, AlphaWrapperOption::idealgas>(ig, T, rho, z).derivs;});
- add_vdW(m);
add_PCSAFT(m);
- add_CPA(m);
add_multifluid(m);
add_multifluid_mutant(m);
- add_cubics(m);
- add_model_potentials(m);
call_method_factory(m, "get_Ar00iso");
call_method_factory(m, "get_Ar10iso");
diff --git a/setup.py b/setup.py
index f1d9a4f..12ada8f 100644
--- a/setup.py
+++ b/setup.py
@@ -147,6 +147,28 @@ def CPAfactory(spec):
}
return make_model(j)
+def PCSAFTEOS(names_or_coeffs, kmat = []):
+ if isinstance(names_or_coeffs[0], SAFTCoeffs):
+ coeffs = []
+ for c in names_or_coeffs:
+ coeffs.append({
+ 'name': c.name,
+ 'm': c.m,
+ 'sigma_Angstrom': c.sigma_Angstrom,
+ 'epsilon_over_k': c.epsilon_over_k,
+ 'BibTeXKey': c.BibTeXKey
+ })
+ spec = {'coeffs': coeffs, 'kmat': tolist(kmat)}
+ else:
+ spec = {'names': names_or_coeffs, 'kmat': tolist(kmat)}
+
+ j = {
+ "kind": "PCSAFT",
+ "model": spec
+ }
+ return make_model(j)
+
+
'''
def prepare():
--
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