xtpapplication.cc

Go to the documentation of this file.

/*
 *            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.
 *
 */
 
// Third party includes
#include <boost/format.hpp>
 
// VOTCA includes
#include <boost/format.hpp>
#include <ostream>
#include <stdexcept>
#include <votca/tools/globals.h>
#include <votca/tools/optionshandler.h>
#include <votca/tools/propertyiomanipulator.h>
 
// Local VOTCA includes
#include "votca/tools/property.h"
#include "votca/tools/tokenizer.h"
#include "votca/xtp/citations.h"
#include "votca/xtp/memorybudget.h"
#include "votca/xtp/version.h"
#include "votca/xtp/xtpapplication.h"
 
namespace votca {
namespace xtp {
XtpApplication::XtpApplication() = default;
XtpApplication::~XtpApplication() = default;

void XtpApplication::Initialize(void) {
 
  namespace propt = boost::program_options;
  AddProgramOptions()(
      "options,o", propt::value<std::string>(),
      std::string("  " + CalculatorType() + " user options.").c_str());
 
  AddProgramOptions()("nthreads,t", propt::value<Index>()->default_value(1),
                      "  number of threads to create");
  AddProgramOptions()(
      "memory,M", propt::value<double>()->default_value(0.0),
      "  memory in GB for the whole process, used to choose caches and batch "
      "sizes (shared equally by concurrent jobs; 0: built-in defaults)");
 
  AddProgramOptions()(
      "execute,e", propt::value<std::string>(),
      std::string("Name of " + CalculatorType() + " to run").c_str());
  AddProgramOptions()(
      "list,l",
      std::string("Lists all available " + CalculatorType() + "s").c_str());
  AddProgramOptions()(
      "description,d", propt::value<std::string>(),
      std::string("Short description of a " + CalculatorType() + "s").c_str());
 
  AddProgramOptions()(
      "cite", propt::value<std::string>(),
      std::string("References to cite for a " + CalculatorType() +
                  " (the end of each run lists those actually used)")
          .c_str());
 
  AddProgramOptions()(
      "cmdoptions,c", propt::value<std::vector<std::string>>()->multitoken(),
      "Modify options via command line by e.g. '-c xmltag.subtag=value'. "
      "Use whitespace to separate multiple options");
 
  AddProgramOptions()(
      "printoptions,p", propt::value<std::string>(),
      std::string("Prints xml options of a " + CalculatorType()).c_str());
 
  AddCommandLineOptions();
}
 
bool XtpApplication::EvaluateOptions() {
  MemoryBudget::Set(OptionsMap()["memory"].as<double>());
 
  if (OptionsMap().count("list")) {
    std::cout << "Available XTP" + CalculatorType() + "s: \n";
    for (const auto &name : CalculatorNames()) {
      PrintShortHelp(std::cout, name);
    }
    StopExecution();
    return true;
  }
 
  if (OptionsMap().count("description")) {
    std::string calcname = OptionsMap()["description"].as<std::string>();
    if (CalcExists(calcname)) {
      PrintLongHelp(std::cout, calcname,
                    tools::PropertyIOManipulator::Type::HLP);
    } else {
      std::cout << CalculatorType() << " " << calcname << " does not exist\n";
    }
 
    StopExecution();
    return true;
  }
  if (OptionsMap().count("cite")) {
    std::string calcname = OptionsMap()["cite"].as<std::string>();
    if (CalcExists(calcname)) {
      std::cout << citations::CalculatorReport(calcname);
    } else {
      std::cout << CalculatorType() << " " << calcname << " does not exist\n";
    }
    StopExecution();
    return true;
  }
  if (OptionsMap().count("printoptions")) {
    std::string calcname = OptionsMap()["printoptions"].as<std::string>();
    if (CalcExists(calcname)) {
      std::string optionsFile;
      if (OptionsMap().count("options")) {
        optionsFile = OptionsMap()["options"].as<std::string>();
      } else {
        throw std::runtime_error(
            "Please specify a --options file to print options for calculator "
            "to.");
      }
      std::ofstream out;
      out.open(optionsFile);
      std::cout << "Writing options for calculator " << calcname << " to "
                << optionsFile << std::endl;
      out << "<options>\n";
      PrintLongHelp(out, calcname, tools::PropertyIOManipulator::Type::XML);
      out << "</options>\n" << std::endl;
    } else {
      std::cout << CalculatorType() << " " << calcname << " does not exist\n";
    }
 
    StopExecution();
    return true;
  }
 
  CheckRequired("execute", "Nothing to do here: Abort.");
  std::string calcname = OptionsMap()["execute"].as<std::string>();
 
  if (CalcExists(calcname)) {
    CreateCalculator(calcname);
  } else {
    std::cout << CalculatorType() << " " << calcname << " does not exist\n";
    StopExecution();
  }
 
  EvaluateSpecificOptions();
 
  tools::Property useroptions;
  if (OptionsMap().count("options")) {
    std::string optionsFile = OptionsMap()["options"].as<std::string>();
    useroptions.LoadFromXML(optionsFile);
  } else {
    // Empty user options
    tools::Property &opts = useroptions.add("options", "");
    opts.add(calcname, "");
  }
 
  if (OptionsMap().count("cmdoptions")) {
    for (const std::string &opt :
         OptionsMap()["cmdoptions"].as<std::vector<std::string>>()) {
      std::vector<std::string> entries = tools::Tokenizer(opt, "=").ToVector();
      if (entries.size() != 2) {
        throw std::runtime_error(opt + " is not well formated!");
      } else {
        useroptions.getOradd("options." + calcname + "." + entries[0]).value() =
            entries[1];
      }
    }
  }
 
  tools::OptionsHandler handler(tools::GetVotcaShare() + "/xtp/xml/");
 
  // This is a terrible low level hack, but I do not want to refactor all of
  // xtp_calculators now as well
  if (calcname == "qmmm") {
    handler.setAdditionalChoices({"jobfile"});
  }
  options_ = handler.ProcessUserInput(useroptions, calcname)
                 .get("options." + calcname);
  return true;
}
 
void XtpApplication::Run() {
 
  std::string name = ProgramName();
  if (VersionString() != "") {
    name = name + ", version " + VersionString();
  }
  xtp::HelpTextHeader(name);
 
  citations::Reset();
  citations::Cite("Baumeier:2024");
  if (OptionsMap().count("execute")) {
    const std::string calcname = OptionsMap()["execute"].as<std::string>();
    for (const std::string &key : citations::ForCalculator(calcname).keys) {
      citations::Cite(key);
    }
  }
 
  execute();
 
  std::cout << "\n" << citations::Report() << std::flush;
}
 
void XtpApplication::ShowHelpText(std::ostream &out) {
  std::string name = ProgramName();
  if (VersionString() != "") {
    name = name + ", version " + VersionString();
  }
  xtp::HelpTextHeader(name);
  HelpText(out);
  out << "\n\n" << VisibleOptions() << std::endl;
}
 
void XtpApplication::PrintShortHelp(std::ostream &out,
                                    const std::string &calculator_name) const {
  std::string xmlfile =
      tools::GetVotcaShare() + "/xtp/xml/" + calculator_name + ".xml";
 
  tools::Property options;
  options.LoadFromXML(xmlfile);
  std::string help_string = options.get("options." + calculator_name)
                                .getAttribute<std::string>("help");
  boost::format format("%|3t|%1% %|20t|%2% \n");
  out << format % calculator_name % help_string;
}
 
void XtpApplication::PrintLongHelp(
    std::ostream &out, const std::string &calculator_name,
    tools::PropertyIOManipulator::Type format) const {
  tools::OptionsHandler handler(tools::GetVotcaShare() + "/xtp/xml/");
  tools::Property options = handler.CalculatorOptions(calculator_name);
  tools::PropertyIOManipulator iom(format, 2, "");
  out << iom << options;
}
 
}  // namespace xtp
}  // namespace votca