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Rearrange functions and classes
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@ahurta92
ahurta92 committed Jul 1, 2024
1 parent 2ac23c8 commit 3b7779d
Showing 1 changed file with 122 additions and 119 deletions.
241 changes: 122 additions & 119 deletions src/apps/molresponse/response_coordinator2/test_coordinator.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -33,6 +33,125 @@ struct CommandLineArgs {

// Global instance
CommandLineArgs cmdArgs;
// Create function which converts json input to and outputs to a output stream

void write_molecule_json_to_input_file(const json &molecule_json, std::ostream &output_stream) {

output_stream << "geometry" << std::endl;
output_stream << " " << "units" << " " << std::string(molecule_json["units"]) << std::endl;
output_stream << " " << "eprec" << " " << molecule_json["eprec"] << std::endl;
// for each key within the block write the key value pair to the file line by line
// grab the geometry and symbols as two separate arrays
std::vector<std::string> symbols;
std::vector<std::vector<double>> geometry;

auto coords = molecule_json["geometry"];
auto symbols_json = molecule_json["symbols"];

auto n = symbols_json.size();

std::vector<std::pair<std::string, std::vector<double>>> lines(n);

for (int i = 0; i < n; i++) {
symbols.push_back(symbols_json[i]);
geometry.push_back(coords[i]);
}

for (int i = 0; i < n; i++) {
output_stream << " " << symbols[i] << " " << geometry[i][0] << " " << geometry[i][1] << " " << geometry[i][2]
<< std::endl;
}
output_stream << "end" << std::endl << std::endl;

}

void
write_json_to_input_file(const json &input_json, const std::vector<std::string> &keys, std::ostream &output_stream) {

for (const auto &key: keys) {

if (input_json.find(key) == input_json.end()) {
throw std::runtime_error("Key not found in input json");
}

output_stream << key << std::endl;
// for each key within the block write the key value pair to the file line by line
for (auto &[key, value]: input_json[key].items()) {
output_stream << " " << key << " " << value << std::endl;
}
output_stream << "end" << std::endl << std::endl;

}

}

void write_moldft_input(const json &input_json, std::ostream &out) {
write_json_to_input_file(input_json, {"dft"}, out);
write_molecule_json_to_input_file(input_json["molecule"], out);
}

void write_response_input(const json &input_json, std::ostream &out) {
write_json_to_input_file(input_json, {"response"}, out);
}

class Parameters {
json all_input_json;
commandlineparser parser;
Molecule molecule;

CalculationParameters moldft_params;
ResponseParameters molresponse_params;

public:

explicit Parameters(World &world, json input_json) {

all_input_json = std::move(input_json);

std::ofstream all_input_file("example_input_file");
write_json_to_input_file(all_input_json, {"dft", "response"}, all_input_file);
write_molecule_json_to_input_file(all_input_json["molecule"], all_input_file);
all_input_file.close();


molecule = Molecule(world, parser);
molecule.print();

moldft_params = CalculationParameters(world, parser);
moldft_params.print("dft");

molresponse_params = ResponseParameters(world, parser);
molresponse_params.print("response");


}

explicit Parameters(World &world, commandlineparser parser) : parser(std::move(parser)) {

molecule = Molecule(world, this->parser);
molecule.print();

moldft_params = CalculationParameters(world, this->parser);
moldft_params.print("dft");

molresponse_params = ResponseParameters(world, this->parser);
molresponse_params.print("response");


all_input_json = {};
all_input_json["dft"] = moldft_params.to_json_if_precedence("defined");
all_input_json["response"] = molresponse_params.to_json_if_precedence("defined");
all_input_json["molecule"] = molecule.to_json();
print(all_input_json.dump(4));

}

json get_input_json() {
return all_input_json;
}

};


int main(int argc, char *argv[]) {
World &world = madness::initialize(argc, argv);
Expand Down Expand Up @@ -102,7 +221,6 @@ TEST_CASE("Param Hash Generation Test") {

auto response_manager = ResponseCalcManager(world, mol1_path, moldft_params, molresponse_params);
auto response_manager2 = ResponseCalcManager(world, mol2_path, moldft_params, molresponse_params);

// Test that the param directories are the same
CHECK(response_manager.get_param_path() == response_manager2.get_param_path());
// Test that the molecule directories are different
Expand All @@ -127,66 +245,6 @@ TEST_CASE("Test Manager Run MOLDFT") {
response_manager.run_moldft(world, true);
}

// Create function which converts json input to and outputs to a output stream

void write_molecule_json_to_input_file(const json &molecule_json, std::ostream &output_stream) {

output_stream << "geometry" << std::endl;
output_stream << " " << "units" << " " << std::string(molecule_json["units"]) << std::endl;
output_stream << " " << "eprec" << " " << molecule_json["eprec"] << std::endl;
// for each key within the block write the key value pair to the file line by line
// grab the geometry and symbols as two separate arrays
std::vector<std::string> symbols;
std::vector<std::vector<double>> geometry;

auto coords = molecule_json["geometry"];
auto symbols_json = molecule_json["symbols"];

auto n = symbols_json.size();

std::vector<std::pair<std::string, std::vector<double>>> lines(n);

for (int i = 0; i < n; i++) {
symbols.push_back(symbols_json[i]);
geometry.push_back(coords[i]);
}

for (int i = 0; i < n; i++) {
output_stream << " " << symbols[i] << " " << geometry[i][0] << " " << geometry[i][1] << " " << geometry[i][2]
<< std::endl;
}
output_stream << "end" << std::endl << std::endl;

}

void
write_json_to_input_file(const json &input_json, const std::vector<std::string> &keys, std::ostream &output_stream) {

for (const auto &key: keys) {

if (input_json.find(key) == input_json.end()) {
throw std::runtime_error("Key not found in input json");
}

output_stream << key << std::endl;
// for each key within the block write the key value pair to the file line by line
for (auto &[key, value]: input_json[key].items()) {
output_stream << " " << key << " " << value << std::endl;
}
output_stream << "end" << std::endl << std::endl;

}

}

void write_moldft_input(const json &input_json, std::ostream &out) {
write_json_to_input_file(input_json, {"dft"}, out);
write_molecule_json_to_input_file(input_json["molecule"], out);
}

void write_response_input(const json &input_json, std::ostream &out) {
write_json_to_input_file(input_json, {"response"}, out);
}

TEST_CASE("Testing Function which writes input file from json input") {

Expand Down Expand Up @@ -254,64 +312,6 @@ TEST_CASE("INPUT TO JSON") {

}

class Parameters {
json all_input_json;
commandlineparser parser;
Molecule molecule;

CalculationParameters moldft_params;
ResponseParameters molresponse_params;

public:

explicit Parameters(World &world, json input_json) {

all_input_json = std::move(input_json);

std::ofstream all_input_file("example_input_file");
write_json_to_input_file(all_input_json, {"dft", "response"}, all_input_file);
write_molecule_json_to_input_file(all_input_json["molecule"], all_input_file);
all_input_file.close();


molecule = Molecule(world, parser);
molecule.print();

moldft_params = CalculationParameters(world, parser);
moldft_params.print("dft");

molresponse_params = ResponseParameters(world, parser);
molresponse_params.print("response");


}

explicit Parameters(World &world, commandlineparser parser) : parser(std::move(parser)) {

molecule = Molecule(world, this->parser);
molecule.print();

moldft_params = CalculationParameters(world, this->parser);
moldft_params.print("dft");

molresponse_params = ResponseParameters(world, this->parser);
molresponse_params.print("response");


all_input_json = {};
all_input_json["dft"] = moldft_params.to_json_if_precedence("defined");
all_input_json["response"] = molresponse_params.to_json_if_precedence("defined");
all_input_json["molecule"] = molecule.to_json();
print(all_input_json.dump(4));

}

json get_input_json() {
return all_input_json;
}

};


TEST_CASE("Testing Parameters Class", "[Parameters]") {
using namespace madness;
Expand Down Expand Up @@ -349,3 +349,6 @@ TEST_CASE("Read From JSON or Parameters", "[JSON]") {
CHECK(params.get_input_json() == params2.get_input_json());

}



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