/*
* 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_QMMM_H
#define VOTCA_XTP_QMMM_H
#include <votca/xtp/parallelxjobcalc.h>
namespace votca {
namespace xtp {
/**
* \brief QM/MM with different regions around
*
* Calculates properties of different regions inside a multiregion calculation
*
* Callname: qmmm
*/
class QMMM : public ParallelXJobCalc<std::vector<Job> > {
public:
void Initialize(tools::Property& options) override;
std::string Identify() override { return "qmmm"; }
Job::JobResult EvalJob(const Topology& top, Job& job,
QMThread& Thread) override;
void WriteJobFile(const Topology& top) override;
void ReadJobFile(Topology& top) override;
private:
bool hasQMRegion() const;
tools::Property _regions_def;
Index _max_iterations = 100;
bool _print_regions_pdb = false;
bool _write_parse = false;
std::vector<QMState> _states;
};
} // namespace xtp
} // namespace votca
#endif