int main(){
cout << "Read a string pdb 'fourHelixBundle'"<<endl;
PDBReader pdbin;
pdbin.read(fourHelixBundle);
pdbin.close();
System sys;
sys.addAtoms(pdbin.getAtomPointers());
sys.writePdb("/tmp/preFusion.pdb");
HelixFusion hf;
cout << "Chain Sizes: "<<sys("A").positionSize()<<" "<<sys("B").positionSize()<<endl;
hf.setChains(sys("A"),sys("B"));
hf.fusionByAtomicAlignment(0.3);
for (uint f = 0; f< hf.getNumberFusions();f++){
Chain &newChain = hf.getFusedChain(f);
PDBWriter pdbout;
char name[80];
sprintf(name,"/tmp/fusedChain-%04d.pdb",f);
pdbout.open((string)name);
pdbout.write(newChain.getAtomPointers());
pdbout.close();
}
hf.fusionByHelicalFrames();
}
int main() {
// Write a test PDB file from testData.h (/tmp/testPdb.pdb)
PDBReader pRead;
if(!pRead.read(pdbForTestCrd)) {
cerr << "Unable to read pdbForTestCrd" << endl;
exit(0);
}
AtomPointerVector atoms = pRead.getAtomPointers();
cout << atoms << endl;
CRDReader cRead;
if(!cRead.read(testCrdFile)) {
cerr << "Unable to read crdFile" << endl;
exit(0);
}
cout << cRead.getAtomPointers();
cRead.assignCoordinates(atoms);
PDBWriter w("/tmp/testPDB.pdb");
if(!w.open() || !w.write(atoms)) {
cerr << "Unable to write /tmp/testPDB.pdb" << endl;
exit(0);
}
CRDWriter w2("/tmp/testCRD.crd");
if(!w2.open()) {
cerr << "Unable to open /tmp/testCRD.pdb" << endl;
exit(0);
}
w2.addRemark("This is a test file created by testCRDIO");
if(!w2.write(atoms)) {
cerr << "Unable to write /tmp/testCRD.pdb" << endl;
exit(0);
}
return 0;
};
