MCE - Marching Cube ELD SVN

Crystallographic software for displaying voxel maps - electron density

Brought to you by: janrohlicek

Diff of /Atom.cpp [r68] .. [r69] Maximize Restore

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...
    res += AtFormFactor.a3*exp(-1*AtFormFactor.b3*X);
    res += AtFormFactor.a4*exp(-1*AtFormFactor.b4*X);
    res += AtFormFactor.c;
    return res;
}
CString Atom::getAtomType(int atnb)
{
    if(atnb<0) return "Q";
    if(atnb>=m_nElementsNumber) return "Q";
    return AtomProperties[atnb].Name;
}
CString Atom::getAtomType(CString str)
{
    CString tmp = "";
    str.MakeLower();
    for(int i=0;i<str.GetLength();i++){ 

	a/Atom.cpp		b/Atom.cpp
	...		...
79	res += AtFormFactor.a3exp(-1AtFormFactor.b3*X);	79	res += AtFormFactor.a3exp(-1AtFormFactor.b3*X);
80	res += AtFormFactor.a4exp(-1AtFormFactor.b4*X);	80	res += AtFormFactor.a4exp(-1AtFormFactor.b4*X);
81	res += AtFormFactor.c;	81	res += AtFormFactor.c;
82	return res;	82	return res;
83	}	83	}
		84	CString Atom::getAtomType(int atnb)
		85	{
		86	if(atnb<0) return "Q";
		87	if(atnb>=m_nElementsNumber) return "Q";
		88	return AtomProperties[atnb].Name;
		89	}
84	CString Atom::getAtomType(CString str)	90	CString Atom::getAtomType(CString str)
85	{	91	{
86	CString tmp = "";	92	CString tmp = "";
87	str.MakeLower();	93	str.MakeLower();
88	for(int i=0;i<str.GetLength();i++){	94	for(int i=0;i<str.GetLength();i++){