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merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;

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This commit is contained in:
Greg Landrum
2008-03-12 06:11:39 +00:00
parent 84eac2ec33
commit 9c7f33a5c8
16 changed files with 978 additions and 215 deletions
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97
Code/GraphMol/QueryOps.cpp
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@@ -1,6 +1,6 @@
// $Id$
//
// Copyright (C) 2003-2006 Greg Landrum and Rational Discovery LLC
// Copyright (C) 2003-2008 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
//
@@ -21,111 +21,104 @@ ATOM_EQUALS_QUERY *makeAtomRingBondCountQuery(int what) {
return res;
};
template <class T,int sz>
int queryIsInRingOfSize(T const *obj) {
return obj->getOwningMol().getRingInfo()->isAtomInRingOfSize(obj->getIdx(),sz);
};
ATOM_EQUALS_QUERY *makeAtomInRingOfSizeQuery(int tgt){
RANGE_CHECK(3,tgt,20);
ATOM_EQUALS_QUERY *res = new ATOM_EQUALS_QUERY;
res->setVal(true);
res->setVal(tgt);
switch(tgt){
case 3:
res->setDataFunc(queryIsInRingOfSize<Atom,3>);break;
res->setDataFunc(queryAtomIsInRingOfSize<3>);break;
case 4:
res->setDataFunc(queryIsInRingOfSize<Atom,4>);break;
res->setDataFunc(queryAtomIsInRingOfSize<4>);break;
case 5:
res->setDataFunc(queryIsInRingOfSize<Atom,5>);break;
res->setDataFunc(queryAtomIsInRingOfSize<5>);break;
case 6:
res->setDataFunc(queryIsInRingOfSize<Atom,6>);break;
res->setDataFunc(queryAtomIsInRingOfSize<6>);break;
case 7:
res->setDataFunc(queryIsInRingOfSize<Atom,7>);break;
res->setDataFunc(queryAtomIsInRingOfSize<7>);break;
case 8:
res->setDataFunc(queryIsInRingOfSize<Atom,8>);break;
res->setDataFunc(queryAtomIsInRingOfSize<8>);break;
case 9:
res->setDataFunc(queryIsInRingOfSize<Atom,9>);break;
res->setDataFunc(queryAtomIsInRingOfSize<9>);break;
case 10:
res->setDataFunc(queryIsInRingOfSize<Atom,10>);break;
res->setDataFunc(queryAtomIsInRingOfSize<10>);break;
case 11:
res->setDataFunc(queryIsInRingOfSize<Atom,11>);break;
res->setDataFunc(queryAtomIsInRingOfSize<11>);break;
case 12:
res->setDataFunc(queryIsInRingOfSize<Atom,12>);break;
res->setDataFunc(queryAtomIsInRingOfSize<12>);break;
case 13:
res->setDataFunc(queryIsInRingOfSize<Atom,13>);break;
res->setDataFunc(queryAtomIsInRingOfSize<13>);break;
case 14:
res->setDataFunc(queryIsInRingOfSize<Atom,14>);break;
res->setDataFunc(queryAtomIsInRingOfSize<14>);break;
case 15:
res->setDataFunc(queryIsInRingOfSize<Atom,15>);break;
res->setDataFunc(queryAtomIsInRingOfSize<15>);break;
case 16:
res->setDataFunc(queryIsInRingOfSize<Atom,16>);break;
res->setDataFunc(queryAtomIsInRingOfSize<16>);break;
case 17:
res->setDataFunc(queryIsInRingOfSize<Atom,17>);break;
res->setDataFunc(queryAtomIsInRingOfSize<17>);break;
case 18:
res->setDataFunc(queryIsInRingOfSize<Atom,18>);break;
res->setDataFunc(queryAtomIsInRingOfSize<18>);break;
case 19:
res->setDataFunc(queryIsInRingOfSize<Atom,19>);break;
res->setDataFunc(queryAtomIsInRingOfSize<19>);break;
case 20:
res->setDataFunc(queryIsInRingOfSize<Atom,20>);break;
res->setDataFunc(queryAtomIsInRingOfSize<20>);break;
}
res->setDescription("AtomRingSize");
return res;
}
BOND_EQUALS_QUERY *makeBondInRingOfSizeQuery(int tgt){
RANGE_CHECK(3,tgt,15);
RANGE_CHECK(3,tgt,20);
BOND_EQUALS_QUERY *res = new BOND_EQUALS_QUERY;
res->setVal(true);
res->setVal(tgt);
switch(tgt){
case 3:
res->setDataFunc(queryIsInRingOfSize<Bond,3>);break;
res->setDataFunc(queryBondIsInRingOfSize<3>);break;
case 4:
res->setDataFunc(queryIsInRingOfSize<Bond,4>);break;
res->setDataFunc(queryBondIsInRingOfSize<4>);break;
case 5:
res->setDataFunc(queryIsInRingOfSize<Bond,5>);break;
res->setDataFunc(queryBondIsInRingOfSize<5>);break;
case 6:
res->setDataFunc(queryIsInRingOfSize<Bond,6>);break;
res->setDataFunc(queryBondIsInRingOfSize<6>);break;
case 7:
res->setDataFunc(queryIsInRingOfSize<Bond,7>);break;
res->setDataFunc(queryBondIsInRingOfSize<7>);break;
case 8:
res->setDataFunc(queryIsInRingOfSize<Bond,8>);break;
res->setDataFunc(queryBondIsInRingOfSize<8>);break;
case 9:
res->setDataFunc(queryIsInRingOfSize<Bond,9>);break;
res->setDataFunc(queryBondIsInRingOfSize<9>);break;
case 10:
res->setDataFunc(queryIsInRingOfSize<Bond,10>);break;
res->setDataFunc(queryBondIsInRingOfSize<10>);break;
case 11:
res->setDataFunc(queryIsInRingOfSize<Bond,11>);break;
res->setDataFunc(queryBondIsInRingOfSize<11>);break;
case 12:
res->setDataFunc(queryIsInRingOfSize<Bond,12>);break;
res->setDataFunc(queryBondIsInRingOfSize<12>);break;
case 13:
res->setDataFunc(queryIsInRingOfSize<Bond,13>);break;
res->setDataFunc(queryBondIsInRingOfSize<13>);break;
case 14:
res->setDataFunc(queryIsInRingOfSize<Bond,14>);break;
res->setDataFunc(queryBondIsInRingOfSize<14>);break;
case 15:
res->setDataFunc(queryIsInRingOfSize<Bond,15>);break;
res->setDataFunc(queryBondIsInRingOfSize<15>);break;
case 16:
res->setDataFunc(queryIsInRingOfSize<Bond,16>);break;
res->setDataFunc(queryBondIsInRingOfSize<16>);break;
case 17:
res->setDataFunc(queryIsInRingOfSize<Bond,17>);break;
res->setDataFunc(queryBondIsInRingOfSize<17>);break;
case 18:
res->setDataFunc(queryIsInRingOfSize<Bond,18>);break;
res->setDataFunc(queryBondIsInRingOfSize<18>);break;
case 19:
res->setDataFunc(queryIsInRingOfSize<Bond,19>);break;
res->setDataFunc(queryBondIsInRingOfSize<19>);break;
case 20:
res->setDataFunc(queryIsInRingOfSize<Bond,20>);break;
res->setDataFunc(queryBondIsInRingOfSize<20>);break;
}
res->setDescription("BondRingSize");
return res;
}
template <class T>
int queryMinRingSize(T const *obj) {
return obj->getOwningMol().getRingInfo()->minAtomRingSize(obj->getIdx());
};
ATOM_EQUALS_QUERY *makeAtomMinRingSizeQuery(int tgt){
RANGE_CHECK(3,tgt,20);
ATOM_EQUALS_QUERY *res = new ATOM_EQUALS_QUERY;
res->setVal(tgt);
res->setDataFunc(queryMinRingSize<Atom>);
res->setDataFunc(queryAtomMinRingSize);
res->setDescription("AtomMinRingSize");
return res;
}
@@ -133,7 +126,7 @@ BOND_EQUALS_QUERY *makeBondMinRingSizeQuery(int tgt){
RANGE_CHECK(3,tgt,20);
BOND_EQUALS_QUERY *res = new BOND_EQUALS_QUERY;
res->setVal(tgt);
res->setDataFunc(queryMinRingSize<Bond>);
res->setDataFunc(queryBondMinRingSize);
res->setDescription("BondMinRingSize");
return res;
}
@@ -295,10 +288,6 @@ BOND_EQUALS_QUERY *makeBondInNRingsQuery(int what){
}
template <typename T>
int nullDataFun(T arg) { return 1; }
bool nullQueryFun(int arg) { return true; }
BOND_NULL_QUERY *makeBondNullQuery(){
BOND_NULL_QUERY *res = new BOND_NULL_QUERY;
res->setDataFunc(nullDataFun);