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rdkit/Code/PgSQL/rdkit/mol_op.c
Riccardo Vianello b0bba544d5 refactoring of the postgresql cartridge (#992) 
* refactored Bfp indexing and similarity search

* update CMakeLists.txt

* catch (and fix) inconsistent options around building static libs

* differentiate the data structures in inner and leaf pages

* code cleanup and some additional comments

* version bump

* fix renaming of cache function

* minor cleanup

* add -DUSE_BUILTIN_POPCOUNT to ${POPCOUNTFLAGS}
2016-08-01 07:30:03 +02:00

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// $Id$
//
// 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 "cache.h"
/***************** Mol operations ***********************/
#define MOLCMPFUNC(type, action, ret) \
PGDLLEXPORT Datum mol_##type(PG_FUNCTION_ARGS); \
PG_FUNCTION_INFO_V1(mol_##type); \
Datum mol_##type(PG_FUNCTION_ARGS) { \
CROMol a, b; \
int res; \
\
fcinfo->flinfo->fn_extra = \
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt, \
PG_GETARG_DATUM(0), NULL, &a, NULL); \
fcinfo->flinfo->fn_extra = \
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt, \
PG_GETARG_DATUM(1), NULL, &b, NULL); \
res = molcmp(a, b); \
PG_RETURN_##ret(res action 0); \
} \
/* keep compiler quiet - no extra ; */ \
extern int no_such_variable
MOLCMPFUNC(lt, <, BOOL);
MOLCMPFUNC(le, <=, BOOL);
MOLCMPFUNC(eq, ==, BOOL);
MOLCMPFUNC(ge, >=, BOOL);
MOLCMPFUNC(gt, >, BOOL);
MOLCMPFUNC(ne, !=, BOOL);
MOLCMPFUNC(cmp, +, INT32);
PGDLLEXPORT Datum is_valid_smiles(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(is_valid_smiles);
Datum is_valid_smiles(PG_FUNCTION_ARGS) {
char *data = PG_GETARG_CSTRING(0);
PG_RETURN_BOOL(isValidSmiles(data));
}
PGDLLEXPORT Datum is_valid_smarts(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(is_valid_smarts);
Datum is_valid_smarts(PG_FUNCTION_ARGS) {
char *data = PG_GETARG_CSTRING(0);
PG_RETURN_BOOL(isValidSmarts(data));
}
PGDLLEXPORT Datum is_valid_ctab(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(is_valid_ctab);
Datum is_valid_ctab(PG_FUNCTION_ARGS) {
char *data = PG_GETARG_CSTRING(0);
PG_RETURN_BOOL(isValidCTAB(data));
}
PGDLLEXPORT Datum is_valid_mol_pkl(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(is_valid_mol_pkl);
Datum is_valid_mol_pkl(PG_FUNCTION_ARGS) {
bytea *data = PG_GETARG_BYTEA_P(0);
int len = VARSIZE(data) - VARHDRSZ;
bool res = isValidMolBlob(VARDATA(data), len);
PG_FREE_IF_COPY(data, 0);
PG_RETURN_BOOL(res);
}
PGDLLEXPORT Datum mol_substruct(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_substruct);
Datum mol_substruct(PG_FUNCTION_ARGS) {
CROMol i, a;
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &i, NULL);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(1), NULL, &a, NULL);
PG_RETURN_BOOL(MolSubstruct(i, a));
}
PGDLLEXPORT Datum mol_rsubstruct(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_rsubstruct);
Datum mol_rsubstruct(PG_FUNCTION_ARGS) {
CROMol i, a;
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &i, NULL);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(1), NULL, &a, NULL);
PG_RETURN_BOOL(MolSubstruct(a, i));
}
PGDLLEXPORT Datum mol_substruct_count(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_substruct_count);
Datum mol_substruct_count(PG_FUNCTION_ARGS) {
CROMol i, a;
bool uniquify = PG_GETARG_BOOL(2);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &i, NULL);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(1), NULL, &a, NULL);
PG_RETURN_INT32(MolSubstructCount(i, a, uniquify));
}
#define MOLDESCR(name, func, ret) \
PGDLLEXPORT Datum mol_##name(PG_FUNCTION_ARGS); \
PG_FUNCTION_INFO_V1(mol_##name); \
Datum mol_##name(PG_FUNCTION_ARGS) { \
CROMol i; \
fcinfo->flinfo->fn_extra = \
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt, \
PG_GETARG_DATUM(0), NULL, &i, NULL); \
PG_RETURN_##ret(func(i)); \
}
MOLDESCR(amw, MolAMW, FLOAT4)
MOLDESCR(logp, MolLogP, FLOAT4)
MOLDESCR(tpsa, MolTPSA, FLOAT4)
MOLDESCR(hba, MolHBA, INT32)
MOLDESCR(hbd, MolHBD, INT32)
MOLDESCR(numatoms, MolNumAtoms, INT32)
MOLDESCR(numheavyatoms, MolNumHeavyAtoms, INT32)
MOLDESCR(numrotatablebonds, MolNumRotatableBonds, INT32)
MOLDESCR(numheteroatoms, MolNumHeteroatoms, INT32)
MOLDESCR(numrings, MolNumRings, INT32)
MOLDESCR(numaromaticrings, MolNumAromaticRings, INT32)
MOLDESCR(numaliphaticrings, MolNumAliphaticRings, INT32)
MOLDESCR(numsaturatedrings, MolNumSaturatedRings, INT32)
MOLDESCR(numaromaticheterocycles, MolNumAromaticHeterocycles, INT32)
MOLDESCR(numaliphaticheterocycles, MolNumAliphaticHeterocycles, INT32)
MOLDESCR(numsaturatedheterocycles, MolNumSaturatedHeterocycles, INT32)
MOLDESCR(numaromaticcarbocycles, MolNumAromaticCarbocycles, INT32)
MOLDESCR(numaliphaticcarbocycles, MolNumAliphaticCarbocycles, INT32)
MOLDESCR(numsaturatedcarbocycles, MolNumSaturatedCarbocycles, INT32)
MOLDESCR(numheterocycles, MolNumHeterocycles, INT32)
MOLDESCR(fractioncsp3, MolFractionCSP3, FLOAT4)
MOLDESCR(chi0n, MolChi0n, FLOAT4)
MOLDESCR(chi1n, MolChi1n, FLOAT4)
MOLDESCR(chi2n, MolChi2n, FLOAT4)
MOLDESCR(chi3n, MolChi3n, FLOAT4)
MOLDESCR(chi4n, MolChi4n, FLOAT4)
MOLDESCR(chi0v, MolChi0v, FLOAT4)
MOLDESCR(chi1v, MolChi1v, FLOAT4)
MOLDESCR(chi2v, MolChi2v, FLOAT4)
MOLDESCR(chi3v, MolChi3v, FLOAT4)
MOLDESCR(chi4v, MolChi4v, FLOAT4)
MOLDESCR(kappa1, MolKappa1, FLOAT4)
MOLDESCR(kappa2, MolKappa2, FLOAT4)
MOLDESCR(kappa3, MolKappa3, FLOAT4)
MOLDESCR(numspiroatoms, MolNumSpiroAtoms, INT32)
MOLDESCR(numbridgeheadatoms, MolNumBridgeheadAtoms, INT32)
PGDLLEXPORT Datum mol_formula(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_formula);
Datum mol_formula(PG_FUNCTION_ARGS) {
CROMol mol;
char *str;
int len;
bool separateIsotopes = PG_GETARG_BOOL(1);
bool abbreviateHIsotopes = PG_GETARG_BOOL(2);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
str = makeMolFormulaText(mol, &len, separateIsotopes, abbreviateHIsotopes);
PG_RETURN_CSTRING(pnstrdup(str, len));
}
PGDLLEXPORT Datum mol_inchi(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_inchi);
Datum mol_inchi(PG_FUNCTION_ARGS) {
CROMol mol;
const char *str;
char *res, *opts = PG_GETARG_CSTRING(1);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
str = MolInchi(mol, opts);
res = pnstrdup(str, strlen(str));
free((void *)str);
PG_RETURN_CSTRING(res);
}
PGDLLEXPORT Datum mol_inchikey(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_inchikey);
Datum mol_inchikey(PG_FUNCTION_ARGS) {
CROMol mol;
const char *str;
char *res, *opts = PG_GETARG_CSTRING(1);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
str = MolInchiKey(mol, opts);
res = pnstrdup(str, strlen(str));
free((void *)str);
PG_RETURN_CSTRING(res);
}
PGDLLEXPORT Datum mol_murckoscaffold(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_murckoscaffold);
Datum mol_murckoscaffold(PG_FUNCTION_ARGS) {
CROMol mol;
Mol *res;
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
CROMol scaffold = MolMurckoScaffold(mol);
if (!scaffold) PG_RETURN_NULL();
res = deconstructROMol(scaffold);
freeCROMol(scaffold);
PG_RETURN_MOL_P(res);
}
PGDLLEXPORT Datum mol_hash(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_hash);
Datum mol_hash(PG_FUNCTION_ARGS) {
CROMol mol;
char *str;
int len;
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
Assert(mol != 0);
str = computeMolHash(mol, &len);
Assert(str != 0 && strlen(str) != 0);
PG_RETURN_CSTRING(pnstrdup(str, len));
}
PGDLLEXPORT Datum mol_adjust_query_properties(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(mol_adjust_query_properties);
Datum mol_adjust_query_properties(PG_FUNCTION_ARGS) {
CROMol mol;
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(0), NULL, &mol, NULL);
Assert(mol != 0);
char *data = PG_GETARG_CSTRING(1);
CROMol adj = MolAdjustQueryProperties(mol, data);
if (!adj) PG_RETURN_NULL();
Mol *res = deconstructROMol(adj);
freeCROMol(adj);
PG_RETURN_MOL_P(res);
}
/*** fmcs ***/
PGDLLEXPORT Datum fmcs_smiles(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_smiles);
Datum fmcs_smiles(PG_FUNCTION_ARGS) {
char *str = PG_GETARG_CSTRING(0);
char *params = PG_GETARG_CSTRING(1);
// elog(WARNING, str);
str = findMCSsmiles(str, params);
// elog(WARNING, str);
Assert(str != 0);
PG_RETURN_CSTRING(pnstrdup(str, strlen(str)));
}
PGDLLEXPORT Datum fmcs_smiles_transition(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_smiles_transition);
Datum fmcs_smiles_transition(PG_FUNCTION_ARGS) {
if (!AggCheckCallContext(fcinfo, NULL) || PG_ARGISNULL(0)) {
ereport(
ERROR,
(errmsg(
"fmcs_smiles_transition() called in out of aggregate context")));
} else if (!PG_ARGISNULL(0)) { // Called in aggregate context...
text *t0 = PG_GETARG_TEXT_P(0);
text *tsmiles = PG_GETARG_TEXT_P(1);
// char *s0 = VARDATA(t0);
// char *smiles = VARDATA(tsmiles);
// elog(WARNING, "fmcs_trans: next iteration in the same run");
// elog(WARNING, s0);
// elog(WARNING, smiles);
int32 ts_size = VARSIZE(t0) + 1 + VARSIZE(tsmiles) - VARHDRSZ;
text *ts = (text *)palloc(ts_size); // new return value
SET_VARSIZE(ts, ts_size);
memcpy(VARDATA(ts), VARDATA(t0), VARSIZE(t0) - VARHDRSZ);
*(char *)(VARDATA(ts) + VARSIZE(t0) - VARHDRSZ) = ' ';
memcpy(VARDATA(ts) + VARSIZE(t0) - VARHDRSZ + 1, VARDATA(tsmiles),
VARSIZE(tsmiles) - VARHDRSZ);
// elog(WARNING, VARDATA(ts));
PG_RETURN_TEXT_P(ts);
}
}
//------------------------
char *Mol2Smiles(CROMol data);
PGDLLEXPORT Datum fmcs_mol2s_transition(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_mol2s_transition);
Datum fmcs_mol2s_transition(PG_FUNCTION_ARGS) {
// elog(WARNING, (PG_ARGISNULL(0)) ? "arg 0 is NULL" : "arg 0 is NOT NULL");
// elog(WARNING, (PG_ARGISNULL(1)) ? "arg 1 is NULL" : "arg 1 is NOT NULL");
if (!AggCheckCallContext(fcinfo, NULL)) {
// elog(WARNING, "fmcs_mol2s_transition() called in out of aggregate
// context");
ereport(
ERROR,
(errmsg("fmcs_mol2s_transition() called in out of aggregate context")));
}
if (PG_ARGISNULL(0) && !PG_ARGISNULL(1)) { // first call
/// elog(WARNING, "fmcs_mol2s_transition() called first time");
CROMol mol = PG_GETARG_DATUM(1);
int len, ts_size;
char *smiles;
elog(WARNING, "mol=%p, fcinfo: %p, %p", mol, fcinfo->flinfo->fn_extra,
fcinfo->flinfo->fn_mcxt);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(1), NULL, &mol, NULL);
smiles = makeMolText(mol, &len, false);
// char *smiles= Mol2Smiles(mol);
// int len = strlen(smiles);
/// elog(WARNING, smiles);
ts_size = len + VARHDRSZ;
text *ts = (text *)palloc(ts_size); // new return value
SET_VARSIZE(ts, ts_size);
memcpy(VARDATA(ts), smiles, len);
PG_RETURN_TEXT_P(ts);
} else if (!PG_ARGISNULL(0) &&
!PG_ARGISNULL(1)) { // Called in aggregate context...
text *t0 = PG_GETARG_TEXT_P(0);
/// elog(WARNING, "fmcs_mol2s_transition(): next iteration in the same
/// run");
// elog(WARNING, VARDATA(t0));
// mol_to_smiles():
CROMol mol = PG_GETARG_DATUM(1);
int len;
elog(WARNING, "mol=%p, fcinfo: %p, %p", mol, fcinfo->flinfo->fn_extra,
fcinfo->flinfo->fn_mcxt);
fcinfo->flinfo->fn_extra =
searchMolCache(fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt,
PG_GETARG_DATUM(1), NULL, &mol, NULL);
char *smiles = makeMolText(mol, &len, false);
// char *smiles= Mol2Smiles(mol);
// int len = strlen(smiles);
/// elog(WARNING, smiles);
int32 ts_size = VARSIZE(t0) + 1 + len;
text *ts = (text *)palloc(ts_size); // new return value
SET_VARSIZE(ts, ts_size);
memcpy(VARDATA(ts), VARDATA(t0), VARSIZE(t0) - VARHDRSZ);
*(char *)(VARDATA(ts) + VARSIZE(t0) - VARHDRSZ) = ' ';
memcpy(VARDATA(ts) + VARSIZE(t0) - VARHDRSZ + 1, smiles, len);
// elog(WARNING, VARDATA(ts));
PG_RETURN_TEXT_P(ts);
}
//------
/// elog(WARNING, "fmcs_mol2s_transition(): return empty text block");
{
int32 ts_size = VARHDRSZ;
text *ts = (text *)palloc(ts_size); // return empty text block
SET_VARSIZE(ts, ts_size);
PG_RETURN_TEXT_P(ts);
}
}
//------------------------
// fmcs_mol:
PGDLLEXPORT Datum fmcs_mols(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_mols);
Datum fmcs_mols(PG_FUNCTION_ARGS) {
// elog(WARNING, "fmcs_mols() called. FINALFUNC");
void *lst = PG_GETARG_POINTER(0);
// char t[256];
// sprintf(t,"lst=%p, fcinfo: %p, %p", lst, fcinfo->flinfo->fn_extra,
// fcinfo->flinfo->fn_mcxt);
// elog(WARNING, t);
// char *params = PG_GETARG_CSTRING(1);
char *str = findMCS(lst, NULL); // params);
Assert(str != 0);
int32 ts_size = VARHDRSZ + strlen(str);
text *ts = (text *)palloc(ts_size);
SET_VARSIZE(ts, ts_size);
memcpy(VARDATA(ts), str, strlen(str));
PG_RETURN_TEXT_P(ts);
}
PGDLLEXPORT Datum fmcs_mol_transition(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_mol_transition);
Datum fmcs_mol_transition(PG_FUNCTION_ARGS) {
// elog(WARNING, (PG_ARGISNULL(0)) ? "arg 0 is NULL" : "arg 0 is NOT NULL");
// elog(WARNING, (PG_ARGISNULL(1)) ? "arg 1 is NULL" : "arg 1 is NOT NULL");
if (!AggCheckCallContext(fcinfo, NULL)) {
ereport(
ERROR,
(errmsg("fmcs_mol_transition() called in out of aggregate context")));
}
if (PG_ARGISNULL(0) && !PG_ARGISNULL(1)) { // first call
// elog(WARNING, "fmcs_mol_transition() called first time");
void *lst = NULL;
CROMol mol = PG_GETARG_DATUM(1);
lst = addMol2list(NULL, mol);
// char t[256];
// sprintf(t,"mol=%p, lst=%p, fcinfo: %p, %p", mol, lst,
// fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt);
// elog(WARNING, t);
// fcinfo->flinfo->fn_extra = lst;
PG_RETURN_INT32((int32)lst);
} else if (!PG_ARGISNULL(0) &&
!PG_ARGISNULL(1)) { // Called in aggregate context...
// elog(WARNING, "fmcs_mol_transition(): next iteration in the same run");
CROMol mol = PG_GETARG_DATUM(1);
void *lst = addMol2list(PG_GETARG_POINTER(0), mol);
// char t[256];
// sprintf(t,"mol=%p, lst=%p, fcinfo: %p, %p", mol, lst,
// fcinfo->flinfo->fn_extra, fcinfo->flinfo->fn_mcxt);
// elog(WARNING, t);
PG_RETURN_POINTER(lst);
}
}
//------------------------
//==================================
/*
#include <utils/array.h>
PGDLLEXPORT Datum fmcs_mol(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_mol);
Datum
fmcs_mol(PG_FUNCTION_ARGS) {
elog(WARNING, "fmcs_mol(): FINAL function in the same run.");
char *str = "";
ArrayType *ma = (ArrayType*)PG_GETARG_ARRAYTYPE_P(0);
Assert(ma != 0);
int len = VARSIZE(ma) - VARHDRSZ;
if(len>1){
CROMol *mols = (CROMol*) palloc(len*sizeof(CROMol));
int i;
for(i=0; i < len; i++){
mols[i] = ((CROMol*)ARR_DATA_PTR(ma))[i];
elog(WARNING, "fmcs_mol(): call searchMolCache(...).");
//--
fcinfo->flinfo->fn_extra = searchMolCache(
fcinfo->flinfo->fn_extra,
fcinfo->flinfo->fn_mcxt,
((CROMol*)ARR_DATA_PTR(ma))[i],
NULL, mols[i], NULL);
//--
if(mols[i]==0){
pfree(mols);
mols = NULL;
}
Assert(mols[i] != 0);
}
elog(WARNING, "fmcs_mol(): call findMCS(...).");
char *params = "";
str = findMCS(mols, len, params);
pfree(mols); mols = NULL;
}
else
elog(WARNING, "fmcs_mol(): mols is empty.");
Assert(str != 0);
len = strlen(str);
text* tmcs = (text*) palloc(len+1+VARHDRSZ);
SET_VARSIZE(tmcs, len+1+VARHDRSZ);
memcpy(VARDATA(tmcs), str, len+1);
PG_RETURN_TEXT_P(tmcs);
}
PGDLLEXPORT Datum fmcs_mol_transition(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_mol_transition);
Datum
fmcs_mol_transition(PG_FUNCTION_ARGS) {
if ( ! AggCheckCallContext(fcinfo, NULL)){
ereport(ERROR, (errmsg("fmcs_mol_transition() called in out of aggregate
context")));
PG_RETURN_NULL();
}
else{ // Called in aggregate context...
ArrayType *mols = NULL;
if(PG_ARGISNULL(0)){
elog(WARNING, "fmcs_mol_transition(): first call. Allocate state type array of
CROMol pointers");
if(PG_ARGISNULL(1))
elog(WARNING, "fmcs_mol_transition(): first call. Argument [1] is null.");
Oid elmtype = get_fn_expr_argtype(fcinfo->flinfo, 1); // CROMol
mols = construct_empty_array(elmtype);
Assert(mols != 0);
}
else{
elog(WARNING, "fmcs_mol_transition(): next iteration in the same run. Append
CROMol pointer");
mols = PG_GETARG_ARRAYTYPE_P(0);
CROMol mol = PG_GETARG_DATUM(1);
mols;
}
PG_RETURN_ARRAYTYPE_P(mols);
}
}
*/
/*
PGDLLEXPORT Datum fmcs_transition(PG_FUNCTION_ARGS);
PG_FUNCTION_INFO_V1(fmcs_transition);
Datum
fmcs_transition(PG_FUNCTION_ARGS) {
text *tsmiles = PG_GETARG_TEXT(1);
// int tsmiles_len = VARSIZE(tsmiles);
char *smiles = pgstrdup(VARDATA(tsmiles), VARSIZE(tsmiles));
char *params = PG_GETARG_CSTRING(2);
elog(WARNING, smiles);
// Assert(smiles != 0);
if (AggCheckCallContext(fcinfo, NULL))
{
// Called in aggregate context...
if (PG_ARGISNULL(0)) {
// ... for the first time in a run, so the state in the 1st
// argument is null. Create a state-holder array by copying the
// second input array and return it.
elog(WARNING, "fmcs_trans: the first time in a run");
PG_RETURN_TEXT(tsmiles);
// PG_RETURN_POINTER(copy_intArrayType(b));
}
else {
// ... for a later invocation in the same run, so we'll modify the
state array directly.
elog(WARNING, "fmcs_trans: next iteration in the same run");
PG_RETURN_TEXT(tsmiles);
}
}
else
{
elog(WARNING, "fmcs_trans: Not in aggregate context");
// Not in aggregate context
if (PG_ARGISNULL(0))
ereport(ERROR, (errmsg("First operand must be non-null")));
else
;;;;;;
PG_RETURN_TEXT(tsmiles);
}
}
*/
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