On Wed, Oct 12, 2011 at 6:39 PM, My Th <rei4...@gmail.com> wrote:
> T , 2011-10-12 17:17 -0400, David Lonie rakstīja:
>> On Wed, Oct 12, 2011 at 4:53 PM, My Th <rei4...@gmail.com> wrote:
>> >
>> > The reason it breaks on making second instance is that you invalidate
>> > plugin map pointers by deleting the instance. Those pointers are set by
>> > the constructor to point to the new instance, but the destructor doesn't
>> > set them back to the default global instance for the plugin.
>> >
>> > Forcfield destructor should do this:
>> >
>> > OBForceFieldUFF::~OBForceFieldUFF() {
>> > if (this != Default()) {
>> > Map()[_id] = Default();
>> > PluginMap()[TypeID()] = Default();
>> > }
>> > }
>> >
>> > With this for me your test program runs without crashing.
>>
>> Thanks! I can confirm that this fixes the problem.
There does seem to be a new problem that took its place. In the
attached script, I've added line 36, which will print the name of the
forcefield that was found. When I run the test script now, I get:
Forcefield is of type: UFF
Forcefield is of type: GAFF
despite using FindForceField("UFF") in each case. So something is
still not quite there. Any ideas?
Thanks,
Dave
#include <openbabel/forcefield.h>
#include <openbabel/obconversion.h>
class MyClass
{
public:
MyClass() : m_ff(NULL) {}
~MyClass() {delete m_ff; m_ff = NULL;}
bool setupForceField();
protected:
OpenBabel::OBForceField *m_ff;
};
bool MyClass::setupForceField()
{
// already setup!
if (m_ff != NULL) {
return true;
}
// Initialize forcefield
// An OBConverison object must be instantiated before the
// FindForceField call will work.
OpenBabel::OBConversion conv;
OpenBabel::OBForceField *static_ff =
OpenBabel::OBForceField::FindForceField("UFF");
if (!static_ff) {
return false;
}
OpenBabel::OBForceField *ff = static_ff->MakeNewInstance();
if (!ff) {
return false;
}
std::cout << "Forcefield is of type: " << ff->GetID() << std::endl;
m_ff = ff;
return true;
}
int main()
{
MyClass *foo, *bar;
foo = new MyClass();
foo->setupForceField();
delete foo;
foo = NULL;
bar = new MyClass();
bar->setupForceField();
delete bar;
bar = NULL;
return 0;
}
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