// $Id$
//
//  Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
//     * Redistributions of source code must retain the above copyright
//       notice, this list of conditions and the following disclaimer.
//     * Redistributions in binary form must reproduce the above
//       copyright notice, this list of conditions and the following
//       disclaimer in the documentation and/or other materials provided
//       with the distribution.
//     * Neither the name of Novartis Institutes for BioMedical Research Inc.
//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior written
//       permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#include <postgres.h>
#include <fmgr.h>

#include "rdkit.h"
#include "guc.h"
#include "cache.h"

static int bfpcmp(Bfp *a, Bfp *b) {
  int res;

  res = memcmp(VARDATA(a), VARDATA(b), Min(VARSIZE(a), VARSIZE(b)) - VARHDRSZ);
  if (res) {
    return res;
  }

  if (VARSIZE(a) == VARSIZE(b)) {
    return 0;
  }
  return (VARSIZE(a) > VARSIZE(b)) ? 1 : -1;
}

#define bfpCMPFUNC(type, action, ret)                                     \
  PGDLLEXPORT Datum bfp_##type(PG_FUNCTION_ARGS);                         \
  PG_FUNCTION_INFO_V1(bfp_##type);                                        \
  Datum bfp_##type(PG_FUNCTION_ARGS) {                                    \
    Bfp *a, *b;                                                           \
    int res;                                                              \
                                                                          \
    fcinfo->flinfo->fn_extra =                                            \
        searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt, \
                       PG_GETARG_DATUM(0), &a, NULL, NULL);               \
    fcinfo->flinfo->fn_extra =                                            \
        searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt, \
                       PG_GETARG_DATUM(1), &b, NULL, NULL);               \
    res = bfpcmp(a, b);                                                   \
    PG_RETURN_##ret(res action 0);                                        \
  }                                                                       \
  /* keep compiler quiet - no extra ; */                                  \
  extern int no_such_variable

bfpCMPFUNC(lt, <, BOOL);
bfpCMPFUNC(le, <=, BOOL);
bfpCMPFUNC(eq, ==, BOOL);
bfpCMPFUNC(ge, >=, BOOL);
bfpCMPFUNC(gt, >, BOOL);
bfpCMPFUNC(ne, !=, BOOL);
bfpCMPFUNC(cmp, +, INT32);

PGDLLEXPORT Datum bfp_tanimoto_sml(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_tanimoto_sml);
Datum bfp_tanimoto_sml(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = calcBitmapTanimotoSml(abfp, bbfp);

  PG_RETURN_FLOAT8(res);
}
PGDLLEXPORT Datum bfp_tversky_sml(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_tversky_sml);
Datum bfp_tversky_sml(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = calcBitmapTverskySml(abfp, bbfp, PG_GETARG_FLOAT4(2),
                             PG_GETARG_FLOAT4(3));

  PG_RETURN_FLOAT8(res);
}

PGDLLEXPORT Datum bfp_tanimoto_dist(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_tanimoto_dist);
Datum bfp_tanimoto_dist(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = 1.0 - calcBitmapTanimotoSml(abfp, bbfp);

  PG_RETURN_FLOAT8(res);
}

PGDLLEXPORT Datum bfp_tanimoto_sml_op(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_tanimoto_sml_op);
Datum bfp_tanimoto_sml_op(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = calcBitmapTanimotoSml(abfp, bbfp);
  PG_RETURN_BOOL(res >= getTanimotoLimit());
}

PGDLLEXPORT Datum bfp_dice_sml(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_dice_sml);
Datum bfp_dice_sml(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = calcBitmapDiceSml(abfp, bbfp);

  PG_RETURN_FLOAT8(res);
}

PGDLLEXPORT Datum bfp_dice_dist(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_dice_dist);
Datum bfp_dice_dist(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = 1.0 - calcBitmapDiceSml(abfp, bbfp);

  PG_RETURN_FLOAT8(res);
}

PGDLLEXPORT Datum bfp_dice_sml_op(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_dice_sml_op);
Datum bfp_dice_sml_op(PG_FUNCTION_ARGS) {
  CBfp abfp, bbfp;
  double res;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(1), NULL, &bbfp, NULL);

  res = calcBitmapDiceSml(abfp, bbfp);
  PG_RETURN_BOOL(res >= getDiceLimit());
}

PGDLLEXPORT Datum bfp_size(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(bfp_size);
Datum bfp_size(PG_FUNCTION_ARGS) {
  CBfp bfp;

  fcinfo->flinfo->fn_extra =
      searchBfpCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &bfp, NULL);

  PG_RETURN_INT32(CBfpSize(bfp));
}

PGDLLEXPORT Datum layered_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(layered_fp);
Datum layered_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeLayeredBFP(mol);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum rdkit_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(rdkit_fp);
Datum rdkit_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeRDKitBFP(mol);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum morganbv_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(morganbv_fp);
Datum morganbv_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeMorganBFP(mol, PG_GETARG_INT32(1) /* radius */);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum featmorganbv_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(featmorganbv_fp);
Datum featmorganbv_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeFeatMorganBFP(mol, PG_GETARG_INT32(1) /* radius */);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum atompairbv_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(atompairbv_fp);
Datum atompairbv_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeAtomPairBFP(mol);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum torsionbv_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(torsionbv_fp);
Datum torsionbv_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeTopologicalTorsionBFP(mol);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum maccs_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(maccs_fp);
Datum maccs_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeMACCSBFP(mol);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum avalon_fp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(avalon_fp);
Datum avalon_fp(PG_FUNCTION_ARGS) {
  CROMol mol;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                     PG_GETARG_DATUM(0), NULL, &mol, NULL);

  fp = makeAvalonBFP(mol, PG_GETARG_BOOL(1), /* isQuery */
                     PG_GETARG_UINT32(2)     /* flags */
  );
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}

PGDLLEXPORT Datum reaction_structural_bfp(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(reaction_structural_bfp);
Datum reaction_structural_bfp(PG_FUNCTION_ARGS) {
  CChemicalReaction rxn;
  CBfp fp;
  Bfp *bfp;

  fcinfo->flinfo->fn_extra =
      searchReactionCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
                          PG_GETARG_DATUM(0), NULL, &rxn, NULL);

  fp = makeReactionBFP(rxn, getReactionSubstructFpSize(),
                       PG_GETARG_INT32(1) /* fpType */);
  bfp = deconstructCBfp(fp);
  freeCBfp(fp);

  PG_RETURN_BFP_P(bfp);
}
