/*
* Copyright 2009-2020 The VOTCA Development Team
* (http://www.votca.org)
*
* 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.
*
*/
// Local VOTCA includes
#include "votca/xtp/calculatorfactory.h"
#include "votca/xtp/stateapplication.h"
using namespace votca;
class XtpRun : public xtp::StateApplication {
public:
std::string ProgramName() override { return "xtp_run"; }
void HelpText(std::ostream& out) override {
out << "Runs excitation/charge transport calculators\n";
}
void HelpText(){};
void Initialize() override;
bool EvaluateOptions() override;
private:
// void PrintDescription(string name, HelpOutputType _help_output_type);
};
namespace propt = boost::program_options;
void XtpRun::Initialize() {
xtp::Calculatorfactory::RegisterAll();
xtp::StateApplication::Initialize();
AddProgramOptions("Calculator")("execute,e", propt::value<std::string>(),
"Name of calculator to run");
AddProgramOptions("Calculator")("list,l", "Lists all available calculators");
AddProgramOptions("Calculator")("description,d", propt::value<std::string>(),
"Short description of a calculator");
}
bool XtpRun::EvaluateOptions() {
std::string helpdir = "xtp/xml";
if (OptionsMap().count("list")) {
std::cout << "Available XTP calculators:\n";
for (const auto& name : xtp::Calculators().getKeys()) {
PrintDescription(std::cout, name, helpdir, Application::HelpShort);
}
StopExecution();
return true;
}
if (OptionsMap().count("description")) {
CheckRequired("description", "no calculator is given");
tools::Tokenizer tok(OptionsMap()["description"].as<std::string>(),
" ,\n\t");
// loop over the names in the description string
for (const std::string& n : tok) {
if (xtp::Calculators().IsRegistered(n)) {
PrintDescription(std::cout, n, helpdir, Application::HelpLong);
} else {
std::cout << "Calculator " << n << " does not exist\n";
}
}
StopExecution();
return true;
}
xtp::StateApplication::EvaluateOptions();
CheckRequired("execute", "Nothing to do here: Abort.");
tools::Tokenizer calcs(OptionsMap()["execute"].as<std::string>(), " ,\n\t");
std::vector<std::string> calc_string = calcs.ToVector();
if (calc_string.size() != 1) {
throw std::runtime_error(
"You can only run one calculator at the same time.");
}
if (xtp::Calculators().IsRegistered(calc_string[0])) {
xtp::StateApplication::SetCalculator(
xtp::Calculators().Create(calc_string[0]));
_options.LoadFromXML(_op_vm["options"].as<std::string>());
} else {
std::cout << "Calculator " << calc_string[0] << " does not exist\n";
StopExecution();
}
return true;
}
int main(int argc, char** argv) {
XtpRun xtprun;
return xtprun.Exec(argc, argv);
}