/*
* Copyright 2009-2019 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.
*
*/
#include <iostream>
#include <stdlib.h>
#include <string>
#include <votca/xtp/calculatorfactory.h>
#include <votca/xtp/stateapplication.h>
using namespace std;
using namespace votca;
class XtpRun : public xtp::StateApplication {
public:
string ProgramName() override { return "xtp_run"; }
void HelpText(ostream& out) override {
out << "Runs excitation/charge transport calculators" << endl;
}
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<string>(),
"Name of calculator to run");
AddProgramOptions("Calculator")("list,l", "Lists all available calculators");
AddProgramOptions("Calculator")("description,d", propt::value<string>(),
"Short description of a calculator");
}
bool XtpRun::EvaluateOptions() {
string helpdir = "xtp/xml";
if (OptionsMap().count("list")) {
cout << "Available XTP calculators: \n";
for (const auto& calc : xtp::Calculators().getObjects()) {
PrintDescription(std::cout, calc.first, helpdir, Application::HelpShort);
}
StopExecution();
return true;
}
if (OptionsMap().count("description")) {
CheckRequired("description", "no calculator is given");
tools::Tokenizer tok(OptionsMap()["description"].as<string>(), " ,\n\t");
// loop over the names in the description string
for (const std::string& n : tok) {
// loop over calculators
bool printerror = true;
for (const auto& calc : xtp::Calculators().getObjects()) {
if (n.compare(calc.first) == 0) {
PrintDescription(std::cout, calc.first, helpdir,
Application::HelpLong);
printerror = false;
break;
}
}
if (printerror) {
cout << "Calculator " << n << " does not exist\n";
}
}
StopExecution();
return true;
}
xtp::StateApplication::EvaluateOptions();
CheckRequired("options",
"Please provide an xml file with calculator options");
CheckRequired("execute", "Nothing to do here: Abort.");
tools::Tokenizer calcs(OptionsMap()["execute"].as<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.");
}
bool found_calc = false;
for (const auto& calc : xtp::Calculators().getObjects()) {
if (calc_string[0].compare(calc.first) == 0) {
cout << " This is a XTP app" << endl;
xtp::StateApplication::SetCalculator(
xtp::Calculators().Create(calc_string[0]));
found_calc = true;
break;
}
}
if (!found_calc) {
cout << "Calculator " << calc_string[0] << " does not exist\n";
StopExecution();
} else {
_options.LoadFromXML(_op_vm["options"].as<string>());
}
return true;
}
int main(int argc, char** argv) {
XtpRun xtprun;
return xtprun.Exec(argc, argv);
}