我工作的一个子图匹配问题（分子内匹配化学官能团）。 原代码被写了另一名学生（在Visual C ++，没有MS特定的库），它在Windows上运行良好 。 然后，我添加了新功能的计划，但在运行时不改变算法子图匹配，并且在gcc4.2编译罚款的新方案/ Mac OS X的但是我遇到了奇怪的问题！
这是与此有关的对象和他们的成员：
原子：包含ID，要素，债券的列表（指针邦德对象的矢量），search_mark（布尔）。 函数来得到的变量和设置search_mark为真或假。
键：含有2个指针的数组，以原子A和B，并且当与参数原子* B调用，反之亦然返回原子* A的函数。
分子：包含指向的矢量的原子，和函数来获得使用任一原子ID或载体内的位置的原子*。
原子构成的子类：HammettAtom。 它包含的额外的构件是一个原子指针相关分子原子。
这是递归函数的算法：对于在阵列中每一个原子，比较数组B中的原子（哈米特基团，通常约10-20个原子大小）。 如果该元素是相同的，获得每个的连接原子的列表，并重复。 所测试的原子沿途标记，所以在一个点上不会有更多的未标记的连接原子。
下面是代码（不变 ，仅COUT位由我测试添加）。 当函数被首先调用，第一个载体是从测试分子的单个原子，所述第二载体是哈米特组分子的第二原子。 （在哈米特的第一原子具有ID“X”，并且可以是任何东西。）
bool HammettCheck::checkSubproblem(vector<Atom*> bonded_atoms, vector<Atom*> my_list)
{
unsigned int truth=0;
vector<Atom*> unmarked_bonded;
vector<Atom*> unmarked_list;
cout << "\n size of Hammett array: " <<my_list.size()<< " size of mol array: "<< bonded_atoms.size() << endl; //for testing
//If number of connected atoms is different, return false.
if( bonded_atoms.size() != my_list.size() ){
return false;
}
//Create new lists.
for(unsigned int i=0; i < bonded_atoms.size() ; i++){
//Create list of unmarked connected atoms in molecule.
if( !bonded_atoms[i]->isMarked() ){
unmarked_bonded.push_back(bonded_atoms[i]);
}
//Create list of unmarked connected atoms in hammett.
if( !my_list[i]->isMarked() ){
unmarked_list.push_back( my_list[i] );
}
}
cout << "size of unmarked Hammett array: " << unmarked_list.size() << " size of unmarked mol array: "<< unmarked_bonded.size() <<endl; //for testing
//If number of unmarked connected atoms is different, return false.
if( unmarked_bonded.size() != unmarked_list.size() ){
return false;
}
//Check each unmarked atom connected in the molecule against possible atoms it could be in the hammett group.
for(unsigned int i=0; i < unmarked_bonded.size(); i++){
cout<< "atom in um_mol array considered ID: " << unmarked_bonded[i]->getID() << " Ele: " << unmarked_bonded[i]->getEle()<< endl;
/*Unmarked hammett assigned in reverse order so that the undefined "X" atom is only
assigned if a connected atom can not possibly be any other atom.*/
for(int j=(unmarked_list.size()-1); j > -1; j--){
cout << "atom in um_h_array considered ID: " << unmarked_list[j]->getID() << endl;
//If hammett atom has already been assigned to a connected atom, it cannot be assigned to another
if(!unmarked_list[j]->isMarked()){
cout << unmarked_list[j]->getID() << "is unmarked" <<endl;
/*If connected atom could only be hammett group's connection
to the rest of the molecule, assign it as such.*/
if( !strcmp(unmarked_list[j]->getEle().c_str(), "X") ){
unmarked_bonded[i]->mark();
unmarked_list[j]->mark(unmarked_bonded[i]);
truth++;
cout<< "mol atom ID "<< unmarked_bonded[i]->getID() <<" marked as X, current truth: "<< truth << endl;
cout << unmarked_list[j]->getID() << "is now marked(1)/unmarked(0) " << unmarked_list[j]->isMarked() << " and break loop "<<endl;
break;
}
/*If connected atom is the same element as a possible hammett atom,
check that atoms connections by running them through the subproblem.*/
if( !strcmp(unmarked_bonded[i]->getEle().c_str(), unmarked_list[j]->getEle().c_str()) ){
unmarked_bonded[i]->mark();
unmarked_list[j]->mark(unmarked_bonded[i]);
cout<<"found same ele between mol_id "<< unmarked_bonded[i]->getID() <<" and ham_id " << unmarked_list[j]->getID() <<endl;
vector<Atom*> new_bonded = getAttachedAtoms( unmarked_bonded[i] );
vector<Atom*> new_list = getAttachedAtoms( unmarked_list[j] );
if( checkSubproblem( new_bonded, new_list ) ){
cout<<"found same atom"<<endl;
truth++;
break;
/*If only the elements are the same do not assign
the hammett atom to this connected atom.*/
}else{
unmarked_bonded[i]->demark();
unmarked_list[j]->demark();
}
}
}
}
}
//Return true if all connected atoms can be assigned atoms of the hammett group.
if( truth == unmarked_bonded.size() ){
return true;
}else{
return false;
}
}
我用29个原子的测试分子运行编译程序，它与两个哈米特组。 它应该包含2组而不是组1。然而，每当我开始与2个原子是有相同的元素返回真。 下面是输出的一个示例（在分子实际上不包含哈米特组在该原子）
currently at molecule atom ID 1
size of Hammett array: 1 size of mol array: 1
size of unmarked H array: 1 size of unmarked mol array: 1
atom in um_mol array considered ID: 1 Ele: N
atom in um_h_array considered ID: N1
N1is unmarked
found same ele between mol_id 1 and ham_id N1
size of Hammett array: 3 size of mol array: 3
size of unmarked H array: 3 size of unmarked mol array: 3
atom in um_mol array considered ID: 2 Ele: H
atom in um_h_array considered ID: O2
O2is unmarked
atom in um_h_array considered ID: O1
O1is unmarked
atom in um_h_array considered ID: X
X is unmarked
mol atom ID 2 marked as X, current truth: 1
X is now marked(1)/unmarked(0) 128 and break loop
atom in um_mol array considered ID: 8 Ele: C
atom in um_h_array considered ID: O2
O2is unmarked
atom in um_h_array considered ID: O1
O1is unmarked
atom in um_h_array considered ID: X
X is unmarked
mol atom ID 8 marked as X, current truth: 2
X is now marked(1)/unmarked(0) 160 and break loop
atom in um_mol array considered ID: 17 Ele: C
atom in um_h_array considered ID: O2
O2is unmarked
atom in um_h_array considered ID: O1
O1is unmarked
atom in um_h_array considered ID: X
X is unmarked
mol atom ID 17 marked as X, current truth: 3
X is now marked(1)/unmarked(0) 128 and break loop
found same atom
Hammet group 2 checkSubproblem true
Hammett added to atom 1
很抱歉，如果那是很久。 但问题是，右后，我已经打上了“X”原子（在哈米特分子1原子），并试图让search_mark布尔值，它有一个值大于1所以X是错误的“标记”几次较大 “真理”柜台上去，待病情真相== unmarked_bonded.size（）达到。
我不知道实际的问题是什么？ 价值128提出了一些混合内存/指针的问题，但我不确定如何找到了这一点。 我甚至不知道它有什么用递归函数！
我会很感激，如果任何人都可以建议的东西，我可以试试。 提前致谢！
PS为凌动类函数的代码。
string Atom::getID()
{
return id;
}
string Atom::getEle()
{
return ele;
}
void Atom::mark()
{
search_mark = true;
}
void Atom::demark()
{
search_mark = false;
}
void HammettAtom::mark(Atom* assigned)
{
search_mark = true;
related_mol_atom = assigned;
}
bool Atom::isMarked()
{
return search_mark;
}
