bool GaussianOutputFile::readStandardGeometries(vector<Molecule>& molecules)
{
Atom atom;
Molecule mol;
string line;
bool ok;
ok = false;
while(isStringInFile("completed"))
{
if(isStringInFile("Standard orientation"))
{
/*
* Jumping four lines that contains the orientation header
*
*/
for(size_t i = 0; i < 4; i++)
line = readLine();
/*
* Reading the atoms
*
*/
line = readLine();
while(line.find("-------") == string::npos)
{
atom.clear();
atom.setName(line.substr(13,16));
atom.setX(atof(line.substr(33,46).c_str()));
atom.setY(atof(line.substr(47,59).c_str()));
atom.setZ(atof(line.substr(60,70).c_str()));
mol.addAtom(atom);
line = readLine();
}
molecules.push_back(mol);
mol.clear();
ok = true;
}
}
if(ok)
return true;
else
return false;
}
bool GaussianOutputFile::readMullikenCharges(Molecule& mol)
{
string line;
size_t i;
Atom atom;
rewind();
if(isStringInFile("Mulliken atomic charges:"))
{
/*
* Jumping the junk line
*/
line = readLine();
i = 0;
line = readLine();
while(line.find("Sum of Mulliken atomic charges") == string::npos)
{
atom.clear();
atom = mol.at(i);
atom.setCharge(atof(line.substr(10,21).c_str()));
mol.replace(i,atom);
line = readLine();
i++;
}
}
else
return false;
return true;
}
void rootLoginSSH(const char *searchString){
// Check to see if insecure configuration options are removed
// in /etc/ssh/sshd_config
if( isStringInFile("/etc/ssh/sshd_config", searchString ) == false){
std::cout << success << " Root SSH login has been disabled." << std::endl;
total += 10;
}
}
bool GaussianOutputFile::readFirstInputOrientationGeometry(Molecule& mol)
{
Atom atom;
string line;
if(!rewind())
return false;
if(isStringInFile("Input orientation"))
{
/*
* Jumping four lines that contains the orientation header
*
*/
for(size_t i = 0; i < 4; i++)
line = readLine();
/*
* Reading the atoms
*
*/
line = readLine();
while(line.find("-------") == string::npos)
{
atom.clear();
atom.setName(line.substr(13,16));
atom.setX(atof(line.substr(33,46).c_str()));
atom.setY(atof(line.substr(47,59).c_str()));
atom.setZ(atof(line.substr(60,70).c_str()));
mol.addAtom(atom);
line = readLine();
}
}
else
return false;
return true;
}
