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110 lines
2.6 KiB
C++
Executable File
110 lines
2.6 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include <GraphMol/QueryBond.h>
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namespace RDKit{
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QueryBond::QueryBond(BondType bT) : Bond(bT) {
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if( bT != Bond::UNSPECIFIED ) dp_query = makeBondOrderEqualsQuery(bT);
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else dp_query = makeBondNullQuery();
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};
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QueryBond::~QueryBond(){
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if( dp_query ) {
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delete dp_query;
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dp_query=0;
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}
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};
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QueryBond &QueryBond::operator=(const QueryBond &other){
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// FIX: should we copy molecule ownership? I don't think so.
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// FIX: how to deal with atom indices?
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dp_mol = 0;
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d_bondType = other.d_bondType;
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dp_query = other.dp_query->copy();
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if(dp_props) delete dp_props;
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if(other.dp_props)
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dp_props = new Dict(*other.dp_props);
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return *this;
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}
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Bond *QueryBond::copy() const {
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QueryBond *res = new QueryBond(*this);
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return res;
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}
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void QueryBond::setBondType(BondType bT) {
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// NOTE: calling this blows out any existing query
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d_bondType = bT;
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if(dp_query){
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delete dp_query;
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dp_query = 0;
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}
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dp_query = makeBondOrderEqualsQuery(bT);
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}
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void QueryBond::setBondDir(BondDir bD) {
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// NOTE: calling this blows out any existing query
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//
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// Ignoring bond orders (which this implicitly does by blowing out
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// any bond order query) is ok for organic molecules, where the
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// only bonds assigned directions are single. It'll fail in other
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// situations, whatever those may be.
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//
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d_dirTag = bD;
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if(dp_query){
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delete dp_query;
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dp_query = 0;
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}
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dp_query = makeBondDirEqualsQuery(bD);
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}
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bool QueryBond::Match(const Bond::BOND_SPTR what) const {
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return Match(what.get());
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}
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bool QueryBond::Match(Bond const *what) const {
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PRECONDITION(dp_query,"no query set");
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return dp_query->Match(what);
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}
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void QueryBond::expandQuery(QUERYBOND_QUERY *what,
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Queries::CompositeQueryType how,
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bool maintainOrder){
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QUERYBOND_QUERY *origQ = dp_query;
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std::string descrip;
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switch(how) {
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case Queries::COMPOSITE_AND:
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dp_query = new BOND_AND_QUERY;
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descrip = "BondAnd";
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break;
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case Queries::COMPOSITE_OR:
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dp_query = new BOND_OR_QUERY;
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descrip = "BondOr";
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break;
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case Queries::COMPOSITE_XOR:
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dp_query = new BOND_XOR_QUERY;
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descrip = "BondXor";
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break;
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default:
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UNDER_CONSTRUCTION("unrecognized combination query");
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}
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dp_query->setDescription(descrip);
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if(maintainOrder){
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dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(origQ));
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dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(what));
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} else {
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dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(what));
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dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(origQ));
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}
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}
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} // end o' namespace
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