void patty::assign_types(OBMol &mol,vector<int> &atm_typ)
{
atm_typ.resize(mol.NumAtoms()+1);
obErrorLog.ThrowError(__FUNCTION__,
"Ran OpenBabel::PATTY::AssignTypes", obAuditMsg);
for (unsigned int i = 0; i < _sp.size(); ++i)
{
_sp[i]->Match(mol);
vector<vector<int> > match = _sp[i]->GetMapList();
//vector<vector<int> >& match = _sp[i]->GetMapList();
if (!match.empty())
{
if (debug)
{
stringstream errorMsg;
errorMsg << typ[i] << " " << smarts[i] << " matched " ;
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
}
for (unsigned int j = 0; j < match.size(); ++j)
{
if (debug)
{
stringstream errorMsg;
errorMsg << match[j][0] << " ";
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obDebug);
}
atm_typ[match[j][0]] = type_to_int(typ[i]);
}
}
}
}
int CCommonFnc::BYTE_ConvertFromHexNumToByte(string_type hexNum, BYTE* pByte) {
DWORD num = type_to_int((LPCTSTR) hexNum.c_str(), NULL, 16);
if (num == 0xFF) *pByte = 0xFF;
else *pByte = (BYTE) num & 0xFF;
return STAT_OK;
}
int CCommonFnc::BYTE_ConvertFromHexStringToArray(string_type hexaString, BYTE* pArray, DWORD* pbArrayLen) {
int status = STAT_OK;
DWORD pos = 0;
DWORD pos2 = 0;
string_type hexNum;
DWORD num;
BYTE* pTempArray = NULL;
DWORD tempArrayPos = 0;
// EAT SPACES
//hexaString.TrimLeft(); hexaString.TrimRight();
hexaString.erase(hexaString.find_last_not_of(_CONV(" ")) + 1);
size_t startpos = hexaString.find_first_not_of(_CONV(" "));
if (string_type::npos != startpos) {
hexaString = hexaString.substr(startpos);
}
hexaString += _CONV(" ");
hexaString.length();
if (status == STAT_OK) {
pTempArray = new BYTE[hexaString.length()];
memset(pTempArray, 0, hexaString.length());
pos = pos2 = 0;
/*while ((pos = hexaString.Find(' ', pos2)) != -1) {
hexNum = hexaString.Mid(pos2, pos - pos2);
hexNum.TrimLeft(); hexNum.TrimRight();
if (hexNum.GetLength() > 0) {
num = strtol((LPCTSTR) hexNum, NULL, 16);
if (num == 0xFF) pTempArray[tempArrayPos] = 0xFF;
else pTempArray[tempArrayPos] = (BYTE) num & 0xFF;
tempArrayPos++;
}
pos2 = pos + 1;
}*/
while ((pos = hexaString.find(' ', pos2)) != string_type::npos) {
hexNum = hexaString.substr((pos2, pos - pos2));
hexNum.erase(hexNum.find_last_not_of(_CONV(" ")) + 1);
size_t startpos2 = hexNum.find_first_not_of(_CONV(" "));
if (string_type::npos != startpos2) {
hexNum = hexNum.substr(startpos2);
}
if (hexNum.length() > 0) {
num = type_to_int((LPCTSTR)hexNum.c_str(), NULL, 16);
if (num == 0xFF) pTempArray[tempArrayPos] = 0xFF;
else pTempArray[tempArrayPos] = (BYTE)num & 0xFF;
tempArrayPos++;
}
pos2 = pos + 1;
}
if (tempArrayPos > *pbArrayLen) {
status = STAT_NOT_ENOUGHT_MEMORY;
}
else {
memcpy(pArray, pTempArray, tempArrayPos);
}
*pbArrayLen = tempArrayPos;
if (pTempArray) delete[] pTempArray;
}
return status;
}
