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/**********************************************************************
Copyright (C) 2000 by Geoffrey Hutchison
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include "mol.h"
using namespace std;
namespace OpenBabel {
#define BOHR_TO_ANGSTROM 0.529177
bool ReadMPQC(istream &ifs,OBMol &mol,char *title)
{
char buffer[BUFF_SIZE];
string str,str1;
float x,y,z;
OBAtom *atom;
vector<string> vs;
bool bohr = true;
mol.BeginModify();
while (ifs.getline(buffer,BUFF_SIZE))
{
if(strstr(buffer,"<Molecule>:") != NULL)
{
// mol.EndModify();
mol.Clear();
mol.BeginModify();
while (strstr(buffer,"atoms geometry") == NULL)
{
if (strstr(buffer,"angstrom") != NULL)
bohr = false;
ifs.getline(buffer,BUFF_SIZE);
}
ifs.getline(buffer,BUFF_SIZE); // Now we're on the atoms
tokenize(vs,buffer);
while (vs.size() == 6)
{
if (bohr)
{
x = atof((char*)vs[2].c_str()) * BOHR_TO_ANGSTROM;
y = atof((char*)vs[3].c_str()) * BOHR_TO_ANGSTROM;
z = atof((char*)vs[4].c_str()) * BOHR_TO_ANGSTROM;
}
else {
x = atof((char*)vs[2].c_str());
y = atof((char*)vs[3].c_str());
z = atof((char*)vs[4].c_str());
}
atom = mol.NewAtom();
atom->SetVector(x,y,z);
atom->SetAtomicNum(etab.GetAtomicNum(vs[0].c_str()));
if (!ifs.getline(buffer,BUFF_SIZE)) break;
tokenize(vs,buffer);
}
}
}
mol.EndModify();
mol.ConnectTheDots();
mol.PerceiveBondOrders();
mol.SetTitle(title);
return(true);
}
}
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