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/*
 * This file contains data types containing ioin/water position exchange
 * data to be stored in the checkpoint file.
 */

#ifndef GMX_MDLIB_SWAPHISTORY_H
#define GMX_MDLIB_SWAPHISTORY_H

#include "gromacs/mdtypes/md_enums.h"

/* History of an ion type used in position swapping
 */
typedef struct swapstateIons_t
{
    int  nMolReq[eCompNR];      // Requested # of molecules per compartment
    int* nMolReq_p[eCompNR];    // Pointer to this data (for checkpoint writing)
    int  inflow_net[eCompNR];   // Flux determined from the # of swaps
    int* inflow_net_p[eCompNR]; // Pointer to this data
    int* nMolPast[eCompNR];     // Array with nAverage entries for history
    int* nMolPast_p[eCompNR];   // Pointer points to the first entry only

    // Channel flux detection, this is counting only and has no influence on whether swaps are performed or not:                                                                 */
    int            fluxfromAtoB[eCompNR];   // Flux determined from the split cylinders
    int*           fluxfromAtoB_p[eCompNR]; // Pointer to this data
    int            nMol;                    // Number of molecules, size of the following arrays
    unsigned char* comp_from;               // Ion came from which compartment?
    unsigned char* channel_label;           // Through which channel did this ion pass?
} swapstateIons_t;

/* Position swapping state
 *
 * To also make multimeric channel proteins whole, we save the last whole configuration
 * of the channels in the checkpoint file. If we have no checkpoint file, we assume
 * that the starting configuration has the correct PBC representation after making the
 * individual molecules whole
 *
 * \todo move out of this file to ObservablesHistory
 *
 */
typedef struct swaphistory_t
{
    int  eSwapCoords; // Swapping along x, y, or z-direction?
    int  nIonTypes;   // Number of ion types, this is the size of the following arrays
    int  nAverage; // Use average over this many swap attempt steps when determining the ion counts
    int  fluxleak; // Ions not going through any channel (bad!)
    int* fluxleak_p;               // Pointer to this data
    gmx_bool         bFromCpt;     // Did we start from a checkpoint file?
    int              nat[eChanNR]; // Size of xc_old_whole, i.e. the number of atoms in each channel
    rvec*            xc_old_whole[eChanNR]; // Last known whole positions of the two channels (important for multimeric ch.!)
    rvec**           xc_old_whole_p[eChanNR]; // Pointer to these positions
    swapstateIons_t* ionType;                 // History information for one ion type
} swaphistory_t;

#endif
