/*
* 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.
*
*/
// VOTCA includes
#include <votca/tools/property.h>
// Local VOTCA includes
#include "votca/xtp/qmtool.h"
#include "votca/xtp/toolfactory.h"
#include "votca/xtp/version.h"
#include "votca/xtp/xtpapplication.h"
using namespace votca;
class XtpTools : public xtp::XtpApplication {
public:
XtpTools() = default;
~XtpTools() override = default;
std::string ProgramName() override { return "xtp_tools"; }
void HelpText(std::ostream& out) override {
out << "Runs excitation/charge transport tools\n";
}
void SetTool(std::unique_ptr<xtp::QMTool>&& tool) { _tool = std::move(tool); }
void Initialize() override;
bool EvaluateOptions() override;
void Run() override;
void BeginEvaluate(Index nThreads);
bool Evaluate();
private:
tools::Property _options;
std::unique_ptr<xtp::QMTool> _tool;
};
namespace propt = boost::program_options;
void XtpTools::Initialize() {
xtp::QMToolFactory::RegisterAll();
xtp::XtpApplication::Initialize();
// Tools-related
AddProgramOptions("Tools")("execute,e", propt::value<std::string>(),
"name of the tool to run");
AddProgramOptions("Tools")("list,l", "Lists all available tools");
AddProgramOptions("Tools")("description,d", propt::value<std::string>(),
"Short description of a tool");
AddProgramOptions("Tools")("name,n", propt::value<std::string>(),
"Name of the job to run");
// Options-related
AddProgramOptions()("nthreads,t", propt::value<Index>()->default_value(1),
" number of threads to create");
}
bool XtpTools::EvaluateOptions() {
std::string helpdir = "xtp/xml";
if (OptionsMap().count("list")) {
std::cout << "Available XTP tools: \n";
for (const auto& name : xtp::QMTools().getKeys()) {
PrintDescription(std::cout, name, helpdir, Application::HelpShort);
}
StopExecution();
return true;
}
if (OptionsMap().count("description")) {
CheckRequired("description", "no tool 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::QMTools().IsRegistered(n)) {
PrintDescription(std::cout, n, helpdir, Application::HelpLong);
} else {
std::cout << "Tool " << n << " does not exist\n";
}
}
StopExecution();
return true;
}
CheckRequired("execute", "Please provide the name of the tool to execute");
tools::Tokenizer xtools(OptionsMap()["execute"].as<std::string>(), " ,\n\t");
std::vector<std::string> calc_string = xtools.ToVector();
if (calc_string.size() != 1) {
throw std::runtime_error("You can only run one tool at the same time.");
}
CheckRequired(
"name", "Please provide the job name to run (same as the xyz file name)");
if (xtp::QMTools().IsRegistered(calc_string[0])) {
this->SetTool(xtp::QMTools().Create(calc_string[0]));
std::cout << "Registered " << calc_string[0];
} else {
std::cout << "Tool " << calc_string[0] << " does not exist\n";
StopExecution();
}
return true;
}
void XtpTools::Run() {
auto it = _op_vm.find("options");
if (it != _op_vm.cend()) {
std::string optionsFile = _op_vm["options"].as<std::string>();
_options.LoadFromXML(optionsFile);
} else {
// Empty user options
tools::Property& opts = _options.add("options", "");
opts.add(_tool->Identify(), "");
}
std::string job_name = _op_vm["name"].as<std::string>();
tools::Property& opts = _options.get("options." + _tool->Identify());
opts.add("job_name", job_name);
Index nThreads = OptionsMap()["nthreads"].as<Index>();
std::string name = ProgramName();
if (VersionString() != "") {
name = name + ", version " + VersionString();
}
xtp::HelpTextHeader(name);
std::cout << "Initializing tool\n";
BeginEvaluate(nThreads);
std::cout << "Evaluating tool\n";
Evaluate();
}
void XtpTools::BeginEvaluate(Index nThreads = 1) {
std::cout << "... " << _tool->Identify() << " " << std::flush;
_tool->setnThreads(nThreads);
_tool->Initialize(_options);
}
bool XtpTools::Evaluate() {
std::cout << "... " << _tool->Identify() << " " << std::flush;
_tool->Evaluate();
return true;
}
int main(int argc, char** argv) {
XtpTools xtpapp;
return xtpapp.Exec(argc, argv);
}