/*
 * main.c
 *
 * contains MD_create_engine and MD_destroy_engine routines
 */

/*
 * Some sort of bug in AIX's compiler (as exhibited by beirut at TBG)
 * main.c and data.c both need similarly arranged system include files
 * (and mdengine.h has to be commented out, but data.h includes it)
 * -- otherwise, the "Data" structure ends up being different sizes
 * to main.c and data.c!
 */
#ifdef AIX
#include <stdio.h>
#endif

#include <stdlib.h>
#include <string.h>
/* #include "mdengine.h" */
#include "data.h"
#include "integ.h"


/*
 * MD_create_engine (called through MD_create)
 *
 * Allocate engine data structures (allocate Data), set interface map,
 * set "init" and "run" functions, return pointer to engine data.
 */
extern MD_Errcode
#ifdef MD_PLUGIN
  MD_create_engine
#else
  deven_create_engine
#endif
(MD_Sim *sim)
{
  Data *data;
  MD_Int idnum;
  MD_Int accessflags = MD_DATA_RESIZE | MD_DATA_WRITE | MD_DATA_READ
                       | MD_DATA_INIT;

  /* allocate and initialize simulation data */
  if ((data = (Data *) calloc(1, sizeof(Data))) == NULL) {
    MD_ERR(sim, MD_engine_name(sim), MD_ERR_MEMALLOC,
           "MD_create_engine call to calloc");
    return MD_FAIL;
  }
  data->sim = sim;
  if (deven_data_init(data))  return MD_FAIL;

  /* set version number and engine data */
  if (MD_set_version(sim, MD_API_VERSION) || MD_set_engine(sim, data)) {
    return MD_FAIL;
  }


/*
 * map entries for reductions
 */

  if ((idnum = MD_new_data(sim, &(data->p_reduc), &(data->nreducs),
      MD_DOUBLE, NREDUCS, accessflags | MD_DATA_CBREAD,
      NULL, NULL, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Reduction", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_reduclabel), &(data->nreducs),
      MD_STRING, NREDUCS, accessflags | MD_DATA_CBREAD,
      NULL, NULL, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Reduction Label", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "ReductionLabel", idnum))  return MD_FAIL;


/*
 * map entries for trajectory information
 */

  if ((idnum = MD_new_data(sim, &(data->f), &(data->natoms),
      MD_DVEC, INT_MAX, accessflags | MD_DATA_CBREAD,
      MD_def_setlen, NULL, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Force", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->pos), &(data->natoms),
      MD_DVEC, INT_MAX, accessflags | MD_DATA_CBREAD | MD_DATA_FCBREAD,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Position", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->vel), &(data->natoms),
      MD_DVEC, INT_MAX, accessflags | MD_DATA_CBREAD,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Velocity", idnum))  return MD_FAIL;


/*
 * map entries for molecular topology information
 */

  if ((idnum = MD_new_data(sim, &(data->atom), &(data->natoms),
      MD_ATOM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Atom", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->bond), &(data->nbonds),
      MD_BOND, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Bond", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->angle), &(data->nangles),
      MD_ANGLE, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Angle", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->dihed), &(data->ndiheds),
      MD_DIHED, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Dihedral", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->impr), &(data->nimprs),
      MD_IMPR, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Improper", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->excl), &(data->nexcls),
      MD_EXCL, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Exclusion", idnum))  return MD_FAIL;


/*
 * map entries for force field parameters
 */

  if ((idnum = MD_new_data(sim, &(data->atomprm), &(data->natomprms),
      MD_ATOM_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Atom Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "AtomParam", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->bondprm), &(data->nbondprms),
      MD_BOND_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Bond Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "BondParam", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->angleprm), &(data->nangleprms),
      MD_ANGLE_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Angle Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "AngleParam", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->dihedprm), &(data->ndihedprms),
      MD_DIHED_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Dihedral Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "DihedralParam", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->imprprm), &(data->nimprprms),
      MD_IMPR_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Improper Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "ImproperParam", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->nbfixprm), &(data->nnbfixprms),
      MD_NBFIX_PARAM, INT_MAX, accessflags,
      MD_def_setlen, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Nbfix Param", idnum))  return MD_FAIL;
  if (MD_new_name(sim, "NbfixParam", idnum))  return MD_FAIL;


/*
 * map entries for simulation parameters
 */

  /* basic simparams */

  if ((idnum = MD_new_data(sim, &(data->p_timestep),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Timestep", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_dielectric),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Dielectric", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_scaling14),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "1-4Scaling", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_switchdist),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SwitchDist", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_cutoff),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Cutoff", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_exclude),
      &(data->simparam_len), MD_STRING, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Exclude", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_is_switching),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Switching", idnum))  return MD_FAIL;

  /* this isn't really a simparam -- it can only be read for reference */
  if ((idnum = MD_new_data(sim, &(data->p_stepnum),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, NULL, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "StepNum", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_firststepnum),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "FirstStepNum", idnum))  return MD_FAIL;
  /* alias for "firststepnum" for NAMD compatibility */
  if (MD_new_name(sim, "FirstTimestep", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_elec_eval),
      &(data->simparam_len), MD_STRING, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  /* full name */
  if (MD_new_name(sim, "ElectrostaticEvaluation", idnum))  return MD_FAIL;
  /* nickname */
  if (MD_new_name(sim, "ElecEval", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_is_shadow),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "Shadow", idnum)) return MD_FAIL;


  /* simparams for multigrid */

  if ((idnum = MD_new_data(sim, &(data->p_mg_levels),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGlevels", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_mg_divisions),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGdivisions", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_mg_gridsize),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGgridsize", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_mg_cutoff),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGcutoff", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_mg_length),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGlength", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_mg_switchtype_string),
      &(data->simparam_len), MD_STRING, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "MGswitchtype", idnum)) return MD_FAIL;


  /* simparams for DPMTA */

  if ((idnum = MD_new_data(sim, &(data->p_dpmta_levels),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "DPMTAlevels", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_dpmta_mpterms),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "DPMTAmpterms", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_dpmta_is_fft),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "DPMTAuseFFT", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_dpmta_blocking_fft),
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "DPMTAblockingFFT", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_dpmta_theta),
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "DPMTAtheta", idnum))  return MD_FAIL;


  /* simparams for spherical boundary conditions */

  if ((idnum = MD_new_data(sim, &(data->p_is_sphericalbc), 
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBC", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_center), 
      &(data->simparam_len), MD_DVEC, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCcenter", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_r1), 
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCr1", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_k1), 
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCk1", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_exp1), 
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCexp1", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_r2), 
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCr2", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_k2), 
      &(data->simparam_len), MD_DOUBLE, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCk2", idnum))  return MD_FAIL;

  if ((idnum = MD_new_data(sim, &(data->p_sphericalbc_exp2), 
      &(data->simparam_len), MD_INT, 1, accessflags,
      NULL, MD_def_setdata, MD_def_getdata)) < 0)  return MD_FAIL;
  if (MD_new_name(sim, "SphericalBCexp2", idnum))  return MD_FAIL;


/*
 * set engine defined errors
 */

  if ((data->err_simparam
        = MD_new_err(sim, "illegal simulation parameter value", 0)) < 0) {
    return MD_FAIL;
  }

  if ((data->err_unstable
        = MD_new_err(sim, "system has become unstable", 0)) < 0) {
    return MD_FAIL;
  }

  if ((data->err_mgrid
        = MD_new_err(sim, "error returned from mgrid", 1)) < 0) {
    return MD_FAIL;
  }

  if ((data->err_dpmta
        = MD_new_err(sim, "error returned from DPMTA", 1)) < 0) {
    return MD_FAIL;
  }


/* set MD_run to call our integrator */

  if (MD_set_run(sim, deven_run))  return MD_FAIL;


/* set MD_init to call our initialization routine */

  if (MD_set_init(sim, deven_init))  return MD_FAIL;

  /* everything created OK */
  return 0;
}



/*
 * MD_destroy_engine (called through MD_destroy)
 *
 * Deallocate all engine data structures.
 */
extern void
#ifdef MD_PLUGIN
  MD_destroy_engine
#else
  deven_destroy_engine
#endif
(MD_Sim *sim)
{
  Data *data = MD_engine(sim);

  if (data != NULL) {
    deven_data_destroy(data);
    free(data);
  }
}