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/**********************************************************************
atom.cpp - Unit tests for Open Babel OBAtom class
Copyright (C) 2005-2006 Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
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.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <stdio.h>
#include <iostream>
using namespace std;
using namespace OpenBabel;
int atom(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
cout << "# Unit tests for OBAtom \n";
double *coordPtr;
OBAtom emptyAtom, testAtom1, testAtom2;
switch(choice) {
case 1:
break;
case 2:
// OBAtom isolation tests (no connection to residue, bond, molecule...)
// Beat up on SetIdx
testAtom1.SetIdx(0);
cout << testAtom1.GetIdx() << "\n";
testAtom1.SetIdx(-1);
cout << testAtom1.GetIdx() << "\n";
testAtom1.SetIdx(1);
cout << "ok 3\n";
break;
case 3:
// Beat up on atomic number
testAtom1.SetAtomicNum(0);
cout << testAtom1.GetAtomicNum() << "\n";
testAtom1.SetAtomicNum(-1);
cout << testAtom1.GetAtomicNum() << "\n";
testAtom1.SetAtomicNum(200);
cout << testAtom1.GetAtomicNum() << "\n";
testAtom1.SetAtomicNum(300);
cout << testAtom1.GetAtomicNum() << "\n";
testAtom1.SetAtomicNum(1);
cout << "ok 4\n";
break;
case 4:
// PR#1373650
coordPtr = testAtom1.GetCoordinate();
cout << "ok 5\n";
testAtom1.SetCoordPtr(&coordPtr);
cout << "ok 6\n";
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return(0);
}
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