PyPartMC 2.1.2__cp315-cp315-win_amd64.whl

PyPartMC/include/PyPartMC/run_exact.hpp

@@ -0,0 +1,34 @@
+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2025 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+#include "aero_data.hpp"
+#include "bin_grid.hpp"
+#include "env_state.hpp"
+#include "gas_data.hpp"
+#include "gas_state.hpp"
+#include "run_exact_opt.hpp"
+#include "scenario.hpp"
+
+extern "C" void f_run_exact(
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*
+) noexcept;
+
+void run_exact(
+    const BinGrid &bin_grid,
+    const GasData &gas_data,
+    const AeroData &aero_data,
+    const AeroDist &aero_dist,
+    const Scenario &scenario,
+    const EnvState &env_state,
+    const RunExactOpt &run_exact_opt
+);

PyPartMC/include/PyPartMC/run_exact_opt.hpp

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+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2025 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+
+#include "pmc_resource.hpp"
+#include "json_resource.hpp"
+#include "env_state.hpp"
+
+extern "C" void f_run_exact_opt_ctor(void *ptr) noexcept;
+extern "C" void f_run_exact_opt_dtor(void *ptr) noexcept;
+extern "C" void f_run_exact_opt_from_json(const void *ptr, const void *env_state_ptr) noexcept;
+extern "C" void f_run_exact_opt_t_max(const void *ptr, double *t_max) noexcept;
+
+struct RunExactOpt {
+    PMCResource ptr;
+
+    RunExactOpt(const nlohmann::ordered_json &json, EnvState &env_state) :
+        ptr(f_run_exact_opt_ctor, f_run_exact_opt_dtor)
+    {
+        nlohmann::ordered_json json_copy(json);
+
+        for (auto key : std::set<std::string>({
+            "t_output"
+        }))
+            if (json_copy.find(key) == json_copy.end())
+                json_copy[key] = 0;
+
+        JSONResourceGuard<InputJSONResource> guard(json_copy);
+        f_run_exact_opt_from_json(this->ptr.f_arg(), env_state.ptr.f_arg());
+        guard.check_parameters();
+    }
+
+    static auto t_max(const RunExactOpt &self){
+        double t_max;
+
+        f_run_exact_opt_t_max(self.ptr.f_arg(), &t_max);
+
+        return t_max;
+    }
+
+};
+

PyPartMC/include/PyPartMC/run_part.hpp

@@ -0,0 +1,110 @@
+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2022 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+#include "aero_data.hpp"
+#include "aero_state.hpp"
+#include "env_state.hpp"
+#include "gas_data.hpp"
+#include "gas_state.hpp"
+#include "run_part_opt.hpp"
+#include "scenario.hpp"
+#include "camp_core.hpp"
+#include "photolysis.hpp"
+
+extern "C" void f_run_part(
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*
+) noexcept;
+
+extern "C" void f_run_part_timestep(
+    const void*,
+    void*,
+    const void*,
+    void*,
+    const void*,
+    void*,
+    const void*,
+    const void*,
+    const void*,
+    const int *,
+    const double*,
+    double*,
+    double*,
+    int*
+) noexcept;
+
+extern "C" void f_run_part_timeblock(
+    const void*,
+    void*,
+    const void*,
+    void*,
+    const void*,
+    void*,
+    const void*,
+    const void*,
+    const void*,
+    const int *,
+    const int *,
+    const double *,
+    double*,
+    double*,
+    int*
+) noexcept;
+
+void run_part(
+    const Scenario &scenario,
+    EnvState &env_state,
+    const AeroData &aero_data,
+    AeroState &aero_state,
+    const GasData &gas_data,
+    GasState &gas_state,
+    const RunPartOpt &run_part_opt,
+    const CampCore &camp_core,
+    const Photolysis &photolysis
+);
+
+std::tuple<double, double, int> run_part_timestep(
+    const Scenario &scenario,
+    EnvState &env_state,
+    const AeroData &aero_data,
+    AeroState &aero_state,
+    const GasData &gas_data,
+    GasState &gas_state,
+    const RunPartOpt &run_part_opt,
+    const CampCore &camp_core,
+    const Photolysis &photolysis,
+    const int &i_time,
+    const double &t_start,
+    double &last_output_time,
+    double &last_progress_time,
+    int &i_output
+);
+
+std::tuple<double, double, int> run_part_timeblock(
+    const Scenario &scenario,
+    EnvState &env_state,
+    const AeroData &aero_data,
+    AeroState &aero_state,
+    const GasData &gas_data,
+    GasState &gas_state,
+    const RunPartOpt &run_part_opt,
+    const CampCore &camp_core,
+    const Photolysis &photolysis,
+    const int &i_time,
+    const int &i_next,
+    const double &t_start,
+    double &last_output_time,
+    double &last_progress_time,
+    int &i_output
+);

PyPartMC/include/PyPartMC/run_part_opt.hpp

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+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2022 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+
+#include "pmc_resource.hpp"
+#include "json_resource.hpp"
+
+extern "C" void f_run_part_opt_ctor(void *ptr) noexcept;
+extern "C" void f_run_part_opt_dtor(void *ptr) noexcept;
+extern "C" void f_run_part_opt_from_json(const void *ptr) noexcept;
+extern "C" void f_run_part_opt_t_max(const void *ptr, double *t_max) noexcept;
+extern "C" void f_run_part_opt_del_t(const void *ptr, double *del_t) noexcept;
+
+struct RunPartOpt {
+    PMCResource ptr;
+    bool allow_halving, allow_doubling;
+
+    RunPartOpt(const nlohmann::ordered_json &json) :
+        ptr(f_run_part_opt_ctor, f_run_part_opt_dtor)
+    {
+        nlohmann::ordered_json json_copy(json);
+
+        if (json_copy.find("do_parallel") != json_copy.end() && json_copy["do_parallel"])
+            throw std::runtime_error("setting do_parallel=true not supported in PyPartMC");
+        json_copy["do_parallel"] = false;
+
+        for (auto key : std::set<std::string>({
+            "do_mosaic", "do_camp_chem", "do_condensation", "do_nucleation", "do_immersion_freezing",
+        }))
+            if (json_copy.find(key) == json_copy.end())
+                json_copy[key] = false;
+
+        for (auto key : std::set<std::string>({
+            "allow_halving", "allow_doubling"
+        }))
+            if (json_copy.find(key) == json_copy.end())
+                json_copy[key] = true;
+        allow_halving = json_copy["allow_halving"];
+        allow_doubling = json_copy["allow_doubling"];
+
+        for (auto key : std::set<std::string>({
+            "t_output", "t_progress", "rand_init"
+        }))
+            if (json_copy.find(key) == json_copy.end())
+                json_copy[key] = 0;
+
+        JSONResourceGuard<InputJSONResource> guard(json_copy);
+        f_run_part_opt_from_json(this->ptr.f_arg());
+        guard.check_parameters();
+    }
+
+    static auto t_max(const RunPartOpt &self){
+        double t_max;
+
+        f_run_part_opt_t_max(self.ptr.f_arg(), &t_max);
+
+        return t_max;
+    }
+
+    static auto del_t(const RunPartOpt &self){
+        double del_t;
+
+        f_run_part_opt_del_t(self.ptr.f_arg(), &del_t);
+
+        return del_t;
+    }
+};
+

PyPartMC/include/PyPartMC/run_sect.hpp

@@ -0,0 +1,34 @@
+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2025 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+#include "aero_data.hpp"
+#include "bin_grid.hpp"
+#include "env_state.hpp"
+#include "gas_data.hpp"
+#include "gas_state.hpp"
+#include "run_sect_opt.hpp"
+#include "scenario.hpp"
+
+extern "C" void f_run_sect(
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*,
+    const void*
+) noexcept;
+
+void run_sect(
+    const BinGrid &bin_grid,
+    const GasData &gas_data,
+    const AeroData &aero_data,
+    const AeroDist &aero_dist,
+    const Scenario &scenario,
+    const EnvState &env_state,
+    const RunSectOpt &run_sect_opt
+);

PyPartMC/include/PyPartMC/run_sect_opt.hpp

@@ -0,0 +1,54 @@
+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2025 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+
+#include "pmc_resource.hpp"
+#include "json_resource.hpp"
+#include "env_state.hpp"
+
+extern "C" void f_run_sect_opt_ctor(void *ptr) noexcept;
+extern "C" void f_run_sect_opt_dtor(void *ptr) noexcept;
+extern "C" void f_run_sect_opt_from_json(const void *ptr, const void *env_state_ptr) noexcept;
+extern "C" void f_run_sect_opt_t_max(const void *ptr, double *t_max) noexcept;
+extern "C" void f_run_sect_opt_del_t(const void *ptr, double *del_t) noexcept;
+
+struct RunSectOpt {
+    PMCResource ptr;
+
+    RunSectOpt(const nlohmann::ordered_json &json, EnvState &env_state) :
+        ptr(f_run_sect_opt_ctor, f_run_sect_opt_dtor)
+    {
+        nlohmann::ordered_json json_copy(json);
+
+        for (auto key : std::set<std::string>({
+            "t_output", "t_progress"
+        }))
+            if (json_copy.find(key) == json_copy.end())
+                json_copy[key] = 0;
+
+        JSONResourceGuard<InputJSONResource> guard(json_copy);
+        f_run_sect_opt_from_json(this->ptr.f_arg(), env_state.ptr.f_arg());
+        guard.check_parameters();
+    }
+
+    static auto t_max(const RunSectOpt &self){
+        double t_max;
+
+        f_run_sect_opt_t_max(self.ptr.f_arg(), &t_max);
+
+        return t_max;
+    }
+
+    static auto del_t(const RunSectOpt &self){
+        double del_t;
+
+        f_run_sect_opt_del_t(self.ptr.f_arg(), &del_t);
+
+        return del_t;
+    }
+};
+

PyPartMC/include/PyPartMC/scenario.hpp

@@ -0,0 +1,220 @@
+/*##################################################################################################
+# This file is a part of PyPartMC licensed under the GNU General Public License v3 (LICENSE file)  #
+# Copyright (C) 2022 University of Illinois Urbana-Champaign                                       #
+# Authors: https://github.com/open-atmos/PyPartMC/graphs/contributors                              #
+##################################################################################################*/
+
+#pragma once
+
+#include "json_resource.hpp"
+#include "pmc_resource.hpp"
+#include "aero_data.hpp"
+#include "aero_dist.hpp"
+#include "env_state.hpp"
+#include "gas_data.hpp"
+
+extern "C" void f_scenario_ctor(void *ptr) noexcept;
+extern "C" void f_scenario_dtor(void *ptr) noexcept;
+extern "C" void f_scenario_from_json(
+    const void *gas_data,
+    const void *aero_data,
+    const void *scenario
+)
+#ifndef __linux__
+    noexcept
+#endif
+;
+extern "C" void f_scenario_loss_rate(
+    const void *scenario,
+    const double *vol,
+    const double *density,
+    const void *aero_data,
+    const void *env_state,
+    double *rate
+) noexcept;
+extern "C" void f_scenario_loss_rate_dry_dep(
+    const double *vol,
+    const double *density,
+    const void *aero_data,
+    const void *env_state,
+    double *rate
+) noexcept;
+extern "C" void f_scenario_init_env_state(
+    const void *scenario,
+    void *env_state,
+    const double *time
+) noexcept;
+extern "C" void f_scenario_aero_dist_emission(
+    const void *scenario,
+    const void *aero_dist,
+    const int *idx
+) noexcept;
+extern "C" void f_scenario_aero_emission_n_times(
+    const void *scenario,
+    int *n_times
+) noexcept;
+extern "C" void f_scenario_emission_rates(
+    const void *scenario,
+    double *rates,
+    const int *len
+) noexcept;
+extern "C" void f_scenario_emission_time(
+    const void *scenario,
+    double *times,
+    const int *len
+) noexcept;
+extern "C" void f_scenario_aero_dist_background(
+    const void *scenario,
+    const void *aero_dist,
+    const int *idx
+) noexcept;
+extern "C" void f_scenario_aero_background_n_times(
+    const void *scenario,
+    int *n_times
+) noexcept;
+extern "C" void f_scenario_aero_background_rate_scale(
+    const void *scenario,
+    double *rates,
+    const int *len
+) noexcept;
+extern "C" void f_scenario_aero_background_time(
+    const void *scenario,
+    double *times,
+    const int *len
+) noexcept;
+
+struct Scenario {
+    PMCResource ptr;
+    const nlohmann::ordered_json json;
+
+    Scenario(
+        const GasData &gas_data,
+        const AeroData &aero_data,
+        const nlohmann::ordered_json &json
+    ) :
+        ptr(f_scenario_ctor, f_scenario_dtor),
+        json(json)
+    {
+        // TODO #317 - repeat analogous checks for rates
+        for (auto &prof: std::set<std::string>({"height", "temp", "pressure"})) {
+            auto prof_key = prof + "_profile";
+            if (json.find(prof_key) != json.end()) {
+                if (!json[prof_key].is_array() || json[prof_key].size() != 2)
+                    throw std::runtime_error(prof_key + " expected to be a 2-element list (of single-element dictionaries)");
+                for (auto i=0; i<2; ++i)
+                    if (!json[prof_key][i].is_object() || json[prof_key][i].size() != 1)
+                        throw std::runtime_error(prof_key + " expected to contain only single-element dicts");
+                {
+                    auto elem = json[prof_key][0];
+                    if (elem.find("time") == elem.end())
+                        throw std::runtime_error(prof_key + " first element is expeced to be a single-element dict with 'time' key");
+                }
+                {
+                    auto elem = json[prof_key][1];
+                    if (elem.find(prof) == elem.end())
+                        throw std::runtime_error(prof_key + " second element is expeced to be a single-element dict with '" + prof + "' key");
+                }
+                if (
+                    !json[prof_key][0]["time"].is_array() || 
+                    !json[prof_key][1][prof].is_array() || 
+                    json[prof_key][0]["time"].size() != json[prof_key][1][prof].size()
+                )
+                    throw std::runtime_error(prof_key + " 'time' and '" + prof + "' arrays do not have matching size");
+            }
+        }
+
+        JSONResourceGuard<InputJSONResource> guard(json, "dist", "mode_name");
+        f_scenario_from_json(
+            gas_data.ptr.f_arg(),
+            aero_data.ptr.f_arg(),
+            this->ptr.f_arg()
+        );
+        guard.check_parameters();
+    }
+
+    static auto __str__(const Scenario &self) {
+        return self.json.dump();
+    }   
+
+    static void init_env_state(
+        const Scenario &self,
+        EnvState &env_state,
+        const double time
+    ) {
+        f_scenario_init_env_state(
+            self.ptr.f_arg(),
+            env_state.ptr.f_arg_non_const(),
+            &time
+        );
+    }
+
+    static AeroDist* get_aero_emission_dist(const Scenario &self, const AeroData &aero_data, const int &idx) {
+//        if (idx < 0 || idx >= AeroDist::get_n_mode(self))
+//            throw std::out_of_range("Index out of range");
+        AeroDist *ptr = new AeroDist();
+        f_scenario_aero_dist_emission(self.ptr.f_arg(), ptr, &idx);
+
+        return ptr;
+    }
+
+    static auto get_emissions_n_times(const Scenario &self) {
+        int len;
+        f_scenario_aero_emission_n_times(self.ptr.f_arg(), &len);
+
+        return len;
+    }
+
+    static auto emission_rate_scale(const Scenario &self) {
+        auto fn = f_scenario_emission_rates;
+        auto len_fn = f_scenario_aero_emission_n_times;
+        return pypartmc::get_array_values(self, fn, len_fn);
+    }
+
+    static auto emission_time(const Scenario &self) {
+        auto fn = f_scenario_emission_time;
+        auto len_fn = f_scenario_aero_emission_n_times;
+        return pypartmc::get_array_values(self, fn, len_fn);
+    }
+
+    static AeroDist* get_aero_background_dist(const Scenario &self, const AeroData &aero_data, const int &idx) {
+        AeroDist *ptr = new AeroDist();
+        f_scenario_aero_dist_background(self.ptr.f_arg(), ptr, &idx);
+
+        return ptr;
+    }
+
+    static auto get_aero_dilution_n_times(const Scenario &self) {
+        int len;
+        f_scenario_aero_background_n_times(self.ptr.f_arg(), &len);
+
+        return len;
+    }
+
+    static auto aero_dilution_rate(const Scenario &self) {
+        auto fn = f_scenario_aero_background_rate_scale;
+        auto len_fn = f_scenario_aero_background_n_times;
+        return pypartmc::get_array_values(self, fn, len_fn);
+    }
+
+    static auto aero_dilution_time(const Scenario &self) {
+        auto fn = f_scenario_aero_background_time;
+        auto len_fn = f_scenario_aero_background_n_times;
+        return pypartmc::get_array_values(self, fn, len_fn);
+    }
+
+};
+
+double loss_rate(
+    const Scenario &scenario,
+    const double vol,
+    const double density,
+    const AeroData &aero_data,
+    const EnvState &env_state
+);
+
+double loss_rate_dry_dep(
+    const double vol,
+    const double density,
+    const AeroData &aero_data,
+    const EnvState &env_state
+);

PyPartMC/include/PyPartMC/si.hpp

@@ -0,0 +1,118 @@
+#pragma once
+struct si {static constexpr auto GJ=1000000000.0;
+static constexpr auto GK=1000000000.0;
+static constexpr auto GN=1000000000.0;
+static constexpr auto GPa=1000000000.0;
+static constexpr auto GW=1000000000.0;
+static constexpr auto Gg=1000000.0;
+static constexpr auto Gm=1000000000.0;
+static constexpr auto Gmol=1000000000.0;
+static constexpr auto Gs=1000000000.0;
+static constexpr auto J=1.0;
+static constexpr auto K=1.0;
+static constexpr auto MJ=1000000.0;
+static constexpr auto MK=1000000.0;
+static constexpr auto MN=1000000.0;
+static constexpr auto MPa=1000000.0;
+static constexpr auto MW=1000000.0;
+static constexpr auto Mg=1000.0;
+static constexpr auto Mm=1000000.0;
+static constexpr auto Mmol=1000000.0;
+static constexpr auto Ms=1000000.0;
+static constexpr auto N=1.0;
+static constexpr auto Pa=1.0;
+static constexpr auto TJ=1000000000000.0;
+static constexpr auto TK=1000000000000.0;
+static constexpr auto TN=1000000000000.0;
+static constexpr auto TPa=1000000000000.0;
+static constexpr auto TW=1000000000000.0;
+static constexpr auto Tg=1000000000.0;
+static constexpr auto Tm=1000000000000.0;
+static constexpr auto Tmol=1000000000000.0;
+static constexpr auto Ts=1000000000000.0;
+static constexpr auto W=1.0;
+static constexpr auto cJ=0.01;
+static constexpr auto cK=0.01;
+static constexpr auto cN=0.01;
+static constexpr auto cPa=0.01;
+static constexpr auto cW=0.01;
+static constexpr auto cg=1e-05;
+static constexpr auto cm=0.01;
+static constexpr auto cmol=0.01;
+static constexpr auto cs=0.01;
+static constexpr auto dJ=0.1;
+static constexpr auto dK=0.1;
+static constexpr auto dN=0.1;
+static constexpr auto dPa=0.1;
+static constexpr auto dW=0.1;
+static constexpr auto daJ=10.0;
+static constexpr auto daK=10.0;
+static constexpr auto daN=10.0;
+static constexpr auto daPa=10.0;
+static constexpr auto daW=10.0;
+static constexpr auto dag=0.01;
+static constexpr auto dam=10.0;
+static constexpr auto damol=10.0;
+static constexpr auto das=10.0;
+static constexpr auto dg=0.0001;
+static constexpr auto dm=0.1;
+static constexpr auto dmol=0.1;
+static constexpr auto ds=0.1;
+static constexpr auto g=0.001;
+static constexpr auto hJ=100.0;
+static constexpr auto hK=100.0;
+static constexpr auto hN=100.0;
+static constexpr auto hPa=100.0;
+static constexpr auto hW=100.0;
+static constexpr auto hg=0.1;
+static constexpr auto hm=100.0;
+static constexpr auto hmol=100.0;
+static constexpr auto hs=100.0;
+static constexpr auto kJ=1000.0;
+static constexpr auto kK=1000.0;
+static constexpr auto kN=1000.0;
+static constexpr auto kPa=1000.0;
+static constexpr auto kW=1000.0;
+static constexpr auto kg=1.0;
+static constexpr auto km=1000.0;
+static constexpr auto kmol=1000.0;
+static constexpr auto ks=1000.0;
+static constexpr auto m=1.0;
+static constexpr auto mJ=0.001;
+static constexpr auto mK=0.001;
+static constexpr auto mN=0.001;
+static constexpr auto mPa=0.001;
+static constexpr auto mW=0.001;
+static constexpr auto mg=1e-06;
+static constexpr auto mm=0.001;
+static constexpr auto mmol=0.001;
+static constexpr auto mol=1.0;
+static constexpr auto ms=0.001;
+static constexpr auto nJ=1e-09;
+static constexpr auto nK=1e-09;
+static constexpr auto nN=1e-09;
+static constexpr auto nPa=1e-09;
+static constexpr auto nW=1e-09;
+static constexpr auto ng=1.0000000000000002e-12;
+static constexpr auto nm=1e-09;
+static constexpr auto nmol=1e-09;
+static constexpr auto ns=1e-09;
+static constexpr auto pJ=1e-12;
+static constexpr auto pK=1e-12;
+static constexpr auto pN=1e-12;
+static constexpr auto pPa=1e-12;
+static constexpr auto pW=1e-12;
+static constexpr auto pg=1e-15;
+static constexpr auto pm=1e-12;
+static constexpr auto pmol=1e-12;
+static constexpr auto ps=1e-12;
+static constexpr auto s=1.0;
+static constexpr auto uJ=1e-06;
+static constexpr auto uK=1e-06;
+static constexpr auto uN=1e-06;
+static constexpr auto uPa=1e-06;
+static constexpr auto uW=1e-06;
+static constexpr auto ug=1e-09;
+static constexpr auto um=1e-06;
+static constexpr auto umol=1e-06;
+static constexpr auto us=1e-06;};