DIError DiskEditDialog::OpenFile(const WCHAR* fileName, bool openRsrc,
A2File** ppFile, A2FileDescr** ppOpenFile)
{
A2File* pFile;
A2FileDescr* pOpenFile = NULL;
LOGI(" OpenFile '%ls' rsrc=%d", fileName, openRsrc);
CStringA fileNameA(fileName);
pFile = fpDiskFS->GetFileByName(fileNameA);
if (pFile == NULL) {
CString msg, failed;
msg.Format(IDS_DEFILE_FIND_FAILED, fileName);
failed.LoadString(IDS_FAILED);
MessageBox(msg, failed, MB_OK | MB_ICONSTOP);
return kDIErrFileNotFound;
}
DIError dierr;
dierr = pFile->Open(&pOpenFile, true, openRsrc);
if (dierr != kDIErrNone) {
CString msg, failed;
msg.Format(IDS_DEFILE_OPEN_FAILED, fileName,
DiskImgLib::DIStrError(dierr));
failed.LoadString(IDS_FAILED);
MessageBox(msg, failed, MB_OK | MB_ICONSTOP);
return dierr;
}
*ppFile = pFile;
*ppOpenFile = pOpenFile;
return kDIErrNone;
}
int
testVdwGA(){
//--------------------- protein -------------------------------------
string fileNameA ( "/mnt/2t/xushutan/project/gold_dock/1a9u_diverse500/1A9U_protein.mol2" ) ;
Molecular molA( fileNameA );
molA = readMolecularFile( fileNameA ).front();
mol = molA;
bindingAtomVec = getBindingSiteAtoms( mol, bindingCenter, bindingDiameter );
if(1){
cout<<"binding site atoms:"<<bindingAtomVec.size()<<endl;
for( size_t i=0; i<bindingAtomVec.size(); i++ ){
bindingAtomVec[i].print();
}
}
vector<Atom> protHbAcceptorAtoms = goldPar.getHydrogenBondAcceptorAtoms( bindingAtomVec );
vector<Atom> protHbDonorAtoms = goldPar.getHydrogenBondDonorAtoms( bindingAtomVec );
if(0){
cout<<"prot acceptor:"<<protHbAcceptorAtoms.size()<<endl;
for( size_t i=0; i<protHbAcceptorAtoms.size(); i++ ){
protHbAcceptorAtoms[i].print();
}
cout<<"prot donor:"<<protHbDonorAtoms.size()<<endl;
for( size_t i=0; i<protHbDonorAtoms.size(); i++ ){
protHbDonorAtoms[i].print();
}
}
//---------------------------- ligand -----------------------------------
string fileNameB = "/mnt/2t/xushutan/project/gold_dock/1a9u_diverse500/ligand_corina.mol2";
Molecular molB;
molB = readMolecularFile( fileNameB ).front();
vector<Atom> ligHbAcceptorAtoms = goldPar.getHydrogenBondAcceptorAtoms( molB.get_atomVec() );
vector<Atom> ligHbDonorAtoms = goldPar.getHydrogenBondDonorAtoms( molB.get_atomVec() );
if(0){
cout<<"lig acceptor:"<<ligHbAcceptorAtoms.size()<<endl;
for( size_t i=0; i<ligHbAcceptorAtoms.size(); i++ ){
ligHbAcceptorAtoms[i].print();
}
cout<<"lig donor:"<<ligHbDonorAtoms.size()<<endl;
for( size_t i=0; i<ligHbDonorAtoms.size(); i++ ){
ligHbDonorAtoms[i].print();
}
cout<<"-----------"<<endl;
}
Coord ligand_N25( 0.1835, 0.8981, 0.1207 );
Coord standardLigand_NC3( 3.576, 15.169, 28.381 );
Coord direction = standardLigand_NC3 - ligand_N25 ;
double distance = getCoordDis( standardLigand_NC3, ligand_N25 );
ligand = translateMol( molB, direction, distance );
ligand.print();
rotableBondVec = getRotableBonds( molB );
if(1){
cout<<"rotableBondNum:"<<rotableBondVec.size()<<endl;
for( size_t i=0; i<rotableBondVec.size(); i++ ){
rotableBondVec[i].print();
}
}
population *pop=NULL; /* The population of solutions. */
int chromoLength = 7 + rotableBondVec.size();
cout<<"chromolength:"<< rotableBondVec.size()<<endl;;
random_seed( 10000 );
pop = ga_genesis_double(
6, // population size
1, // num_chromo: ligand position, rotation and bond rotation
7 + rotableBondVec.size(), // chromo length, here 7 is position 3 + rotation 3 + translate distance 1
NULL,
NULL,
NULL,
NULL,
docking_score,
// ga_seed_printable_random,
initialChromo,
NULL,
ga_select_one_sus, /* GAselect_one select_one */
ga_select_two_sus, /* GAselect_two select_two */
ga_mutate_double_multipoint, /* GAmutate mutate */
ga_crossover_double_mean, /* GAcrossover crossover */
NULL, /* GAreplace replace */
NULL /* void * userdata */
);
ga_population_set_parameters(
pop, /* population *pop */
GA_SCHEME_DARWIN, /* const ga_class_type class */
GA_ELITISM_PARENTS_DIE, /* const ga_elitism_type elitism */
0.9, /* double crossover */
0.2, /* double mutation */
0.0 /* double migration */
);
ga_evolution(
pop, /* population *pop */
int(2) /* const int max_generations */
);
printf( "Fitness score = %f\n", ga_get_entity_from_rank(pop,0)->fitness);
ga_extinction(pop); /* Deallocates all memory associated with the population and it's entities. */
exit(EXIT_SUCCESS);
}
