Mermaid graph

.gitignore

@@ -20,6 +20,7 @@
 # These are directories used by IDEs for storing settings
 .idea/
 .vscode/
+.cache
 
 # These are common Python virtual enviornment directory names
 venv/

include/pluginplay/printing/mermaid.hpp

@@ -0,0 +1,21 @@
+/*
+ * Copyright 2023 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include <pluginplay/module_manager/module_manager_class.hpp>
+#include <string>
+
+std::string create_mermaid_graph(const pluginplay::ModuleManager& mm);

src/pluginplay/printing/mermaid.cpp

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+/*
+ * Copyright 2024 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "module/module_class.hpp"
+#include "module_manager/module_manager_class.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <sstream>
+
+void print_submods(const std::string module_key,
+                   const pluginplay::ModuleManager& mm, std::stringstream& ss,
+                   int level = 0) {
+    const auto& mm_module = mm.at(module_key); // Results in a PluginPlay Module
+    const auto& submods = mm_module.submods(); // Results in list of Submodules
+    char letter         = 65 + level;
+
+    // Key is the ID/Tag, Value is the reference to the Module
+    for(const auto& [key, value] : submods) {
+        ss << "\t" << letter + level << level + 1 << "[" << key
+           << "]\n"; // Second indent: ----
+        if(value.has_module() == false) {
+            ss << "\t" << letter + level << level + 2
+               << "[Submod Name: No Submodule associated with Key]\n";
+            continue;
+        } else {
+            ss << "\t" << letter + level << level + 2 << "[" << value.get_name()
+               << "]\n"; // Second indent: ----
+            print_submods(value.get_name(), mm, ss, level + 1);
+        }
+    }
+}
+
+std::string create_mermaid_graph(const pluginplay::ModuleManager& mm) {
+    auto n_modules = mm.size();
+    std::stringstream ss;
+    for(decltype(n_modules) i = 0; i < n_modules; i++) {
+        ss << "flowchart LR\n";
+        auto mod    = mm.keys()[i];
+        char letter = 65;
+        ss << "\t" << letter << "[" << mod << "]\n";
+        print_submods(mod, mm, ss);
+    }
+    std::cout << ss.str();
+    return "Hello World!";
+}

tests/cxx/unit_tests/pluginplay/printing/mermaid.cpp

@@ -0,0 +1,176 @@
+/*
+ * Copyright 2024 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../catch.hpp"
+#include "../test_common.hpp"
+#include "module/macros.hpp"
+#include "unit_testing_pts.hpp"
+#include <pluginplay/module_manager/module_manager.hpp>
+#include <pluginplay/printing/mermaid.hpp>
+
+DECLARE_MODULE(Allnmers);
+inline MODULE_CTOR(Allnmers) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Monomer Maker");
+}
+inline MODULE_RUN(Allnmers) { return results(); }
+
+DECLARE_MODULE(AtomicCapping);
+inline MODULE_CTOR(AtomicCapping) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(AtomicCapping) { return results(); }
+
+DECLARE_MODULE(BondBasedFragmenter);
+inline MODULE_CTOR(BondBasedFragmenter) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(BondBasedFragmenter) { return results(); }
+
+DECLARE_MODULE(BrokenBonds);
+inline MODULE_CTOR(BrokenBonds) { satisfies_property_type<testing::NullPT>(); }
+inline MODULE_RUN(BrokenBonds) { return results(); }
+
+DECLARE_MODULE(ClusterPartition);
+inline MODULE_CTOR(ClusterPartition) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(ClusterPartition) { return results(); }
+
+DECLARE_MODULE(CovalentRadius);
+inline MODULE_CTOR(CovalentRadius) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(CovalentRadius) { return results(); }
+
+DECLARE_MODULE(DCLCCapping);
+inline MODULE_CTOR(DCLCCapping) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Connectivity");
+}
+inline MODULE_RUN(DCLCCapping) { return results(); }
+
+DECLARE_MODULE(EnergyMethod);
+inline MODULE_CTOR(EnergyMethod) { satisfies_property_type<testing::NullPT>(); }
+inline MODULE_RUN(EnergyMethod) { return results(); }
+
+DECLARE_MODULE(FragmentBasedMethod);
+inline MODULE_CTOR(FragmentBasedMethod) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Energy method");
+    add_submodule<testing::NullPT>("Subsystem former");
+    add_submodule<testing::NullPT>("Weighter");
+}
+inline MODULE_RUN(FragmentBasedMethod) { return results(); }
+
+DECLARE_MODULE(FragmentDriver);
+inline MODULE_CTOR(FragmentDriver) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Atomic connectivity");
+    add_submodule<testing::NullPT>("Cap broken bonds");
+    add_submodule<testing::NullPT>("Find broken bonds");
+    add_submodule<testing::NullPT>("Fragment builder");
+    add_submodule<testing::NullPT>("Intersection finder");
+    add_submodule<testing::NullPT>("Molecular graph");
+    add_submodule<testing::NullPT>("N-mer builder");
+}
+inline MODULE_RUN(FragmentDriver) { return results(); }
+
+DECLARE_MODULE(FragmentedChemicalSystemDriver);
+inline MODULE_CTOR(FragmentedChemicalSystemDriver) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Fragmenter");
+}
+inline MODULE_RUN(FragmentedChemicalSystemDriver) { return results(); }
+
+DECLARE_MODULE(GMBEWeights);
+inline MODULE_CTOR(GMBEWeights) { satisfies_property_type<testing::NullPT>(); }
+inline MODULE_RUN(GMBEWeights) { return results(); }
+
+DECLARE_MODULE(HeavyAtomPartition);
+inline MODULE_CTOR(HeavyAtomPartition) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Connectivity");
+}
+inline MODULE_RUN(HeavyAtomPartition) { return results(); }
+
+DECLARE_MODULE(Intersections);
+inline MODULE_CTOR(Intersections) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(Intersections) { return results(); }
+
+DECLARE_MODULE(NuclearGraph);
+inline MODULE_CTOR(NuclearGraph) {
+    satisfies_property_type<testing::NullPT>();
+    add_submodule<testing::NullPT>("Connectivity");
+    add_submodule<testing::NullPT>("Nodes");
+}
+inline MODULE_RUN(NuclearGraph) { return results(); }
+
+DECLARE_MODULE(WeightedDistance);
+inline MODULE_CTOR(WeightedDistance) {
+    satisfies_property_type<testing::NullPT>();
+}
+inline MODULE_RUN(WeightedDistance) { return results(); }
+
+TEST_CASE("hello_world") {
+    pluginplay::ModuleManager mm;
+    mm.add_module<Allnmers>("All nmers");
+    mm.add_module<AtomicCapping>("Atomic Capping");
+    mm.add_module<BondBasedFragmenter>("Bond-Based Fragmenter");
+    mm.add_module<BrokenBonds>("Broken Bonds");
+    mm.add_module<ClusterPartition>("Cluster Partition");
+    mm.add_module<CovalentRadius>("Covalent Radius");
+    mm.add_module<DCLCCapping>("DCLC Capping");
+    mm.add_module<EnergyMethod>("Energy Method");
+    mm.add_module<FragmentBasedMethod>("Fragment Based Method");
+    mm.add_module<FragmentDriver>("Fragment Driver");
+    mm.add_module<FragmentedChemicalSystemDriver>(
+      "FragmentedChemicalSystem Driver");
+    mm.add_module<GMBEWeights>("GMBE Weights");
+    mm.add_module<HeavyAtomPartition>("Heavy Atom Partition");
+    mm.add_module<Intersections>("Intersections");
+    mm.add_module<NuclearGraph>("Nuclear Graph");
+    mm.add_module<WeightedDistance>("Weighted Distance");
+    mm.change_submod("DCLC Capping", "Connectivity", "Covalent Radius");
+    mm.change_submod("Fragment Based Method", "Energy method", "Energy Method");
+    mm.change_submod("Fragment Based Method", "Subsystem former",
+                     "FragmentedChemicalSystem Driver");
+    mm.change_submod("Fragment Based Method", "Weighter", "GMBE Weights");
+    mm.change_submod("Fragment Driver", "Atomic connectivity",
+                     "Covalent Radius");
+    mm.change_submod("Fragment Driver", "Cap broken bonds",
+                     "Weighted Distance");
+    mm.change_submod("Fragment Driver", "Find broken bonds", "Broken Bonds");
+    mm.change_submod("Fragment Driver", "Fragment builder",
+                     "Bond-Based Fragmenter");
+    mm.change_submod("Fragment Driver", "Intersection finder", "Intersections");
+    mm.change_submod("Fragment Driver", "Molecular graph", "Nuclear Graph");
+    mm.change_submod("Fragment Driver", "N-mer builder", "All nmers");
+    mm.change_submod("FragmentedChemicalSystem Driver", "Fragmenter",
+                     "Fragment Driver");
+    mm.change_submod("Heavy Atom Partition", "Connectivity", "Covalent Radius");
+    mm.change_submod("Nuclear Graph", "Connectivity", "Covalent Radius");
+    mm.change_submod("Nuclear Graph", "Nodes", "Heavy Atom Partition");
+
+    SECTION("huh") {
+        auto hello = create_mermaid_graph(mm);
+        std::cout << "Bro the test ran but idk if the internals ran"
+                  << std::endl;
+        REQUIRE(hello == "Hello World!");
+    }
+}