/*
* 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>
// Local VOTCA includes
#include "votca/xtp/calculatorfactory.h"
#include "votca/xtp/stateapplication.h"
#include "votca/xtp/statesaver.h"
#include "votca/xtp/version.h"
namespace votca {
namespace xtp {
StateApplication::StateApplication() { Calculatorfactory::RegisterAll(); }
void StateApplication::Initialize(void) {
XtpApplication::Initialize();
Calculatorfactory::RegisterAll();
namespace propt = boost::program_options;
AddProgramOptions()("file,f", propt::value<std::string>(),
" hdf5 state file, *.hdf5");
AddProgramOptions()("first-frame,i", propt::value<Index>()->default_value(0),
" start from this frame");
AddProgramOptions()("nframes,n", propt::value<Index>()->default_value(1),
" number of frames to process");
AddProgramOptions()("nthreads,t", propt::value<Index>()->default_value(1),
" number of threads to create");
AddProgramOptions()("save,s", propt::value<bool>()->default_value(true),
" whether or not to save changes to state file");
}
bool StateApplication::EvaluateOptions(void) {
CheckRequired("file", "Please provide the state file");
return true;
}
void StateApplication::Run() {
std::string name = ProgramName();
if (VersionString() != "") {
name = name + ", version " + VersionString();
}
xtp::HelpTextHeader(name);
_options.LoadFromXML(_op_vm["options"].as<std::string>());
Index nThreads = OptionsMap()["nthreads"].as<Index>();
Index nframes = OptionsMap()["nframes"].as<Index>();
Index fframe = OptionsMap()["first-frame"].as<Index>();
bool save = OptionsMap()["save"].as<bool>();
// STATESAVER & PROGRESS OBSERVER
std::string statefile = OptionsMap()["file"].as<std::string>();
StateSaver statsav(statefile);
std::vector<Index> frames = statsav.getFrames();
if (frames.empty()) {
throw std::runtime_error("Statefile " + statefile + " not found.");
}
// INITIALIZE & RUN CALCULATORS
std::cout << "Initializing calculator" << std::endl;
BeginEvaluate(nThreads);
std::cout << frames.size() << " frames in statefile, Ids are: ";
for (Index frame : frames) {
std::cout << frame << " ";
}
std::cout << std::endl;
if (fframe < Index(frames.size())) {
std::cout << "Starting at frame " << frames[fframe] << std::endl;
} else {
std::cout << "First frame:" << fframe
<< " is larger than number of frames:" << Index(frames.size())
<< std::endl;
return;
}
if ((fframe + nframes) > Index(frames.size())) {
nframes = Index(frames.size()) - fframe;
}
for (Index i = fframe; i < nframes; i++) {
std::cout << "Evaluating frame " << frames[i] << std::endl;
Topology top = statsav.ReadFrame(frames[i]);
EvaluateFrame(top);
if (save && _calculator->WriteToStateFile()) {
statsav.WriteFrame(top);
} else {
std::cout << "Changes have not been written to state file." << std::endl;
}
}
}
void StateApplication::SetCalculator(
std::unique_ptr<QMCalculator>&& calculator) {
_calculator = std::move(calculator);
}
void StateApplication::BeginEvaluate(Index nThreads = 1) {
std::cout << "... " << _calculator->Identify() << " ";
_calculator->setnThreads(nThreads);
_calculator->Initialize(_options);
std::cout << std::endl;
}
bool StateApplication::EvaluateFrame(Topology& top) {
std::cout << "... " << _calculator->Identify() << " " << std::flush;
_calculator->EvaluateFrame(top);
std::cout << std::endl;
return true;
}
} // namespace xtp
} // namespace votca