cache.h

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/*

   Copyright (c) 2006-2010, The Scripps Research Institute

   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.

   Author: Dr. Oleg Trott <ot14@columbia.edu>, 
           The Olson Lab, 
           The Scripps Research Institute

*/

#ifndef VINA_CACHE_H
#define VINA_CACHE_H

#include <string>
#include "igrid.h"
#include "grid.h"
#include "model.h"

struct cache_mismatch {};
struct rigid_mismatch : public cache_mismatch {};
struct grid_dims_mismatch : public cache_mismatch {};
struct energy_mismatch : public cache_mismatch {};

struct cache : public igrid {
        cache(const std::string& scoring_function_version_, const grid_dims& gd_, fl slope_, atom_type::t atom_typing_used_);
        fl eval      (const model& m, fl v) const; // needs m.coords // clean up
        fl eval_deriv(      model& m, fl v) const; // needs m.coords, sets m.minus_forces // clean up
#if 0 // no longer doing I/O of the cache
        void read(const path& name); // can throw cache_mismatch
        void write(const path& name) const;
#endif
        void populate(const model& m, const precalculate& p, const szv& atom_types_needed, bool display_progress = true);
private:
        std::string scoring_function_version;
        atomv atoms; // for verification
        grid_dims gd;
        fl slope; // does not get (de-)serialized
        atom_type::t atu;
        std::vector<grid> grids;

        friend class boost::serialization::access;
        template<class Archive>
        void save(Archive& ar, const unsigned version) const;
        template<class Archive>
        void load(Archive& ar, const unsigned version);
        BOOST_SERIALIZATION_SPLIT_MEMBER()
};

#endif