ChemObj

TCHNExp
Constructor			TCHNExp(TAtomsInfo *AI)
Function	returns	arguments
CalcSummFormula	TEStringList*	TEStringList *Exp = NULL	The function is mostly for internal use, however: If the Exp parameter is not NULL, the its strings will be the element symbols and objects (double) - the amount of the element. The Exp->Objects have to be deleted afterwards. Returned value is NULL in this case. If the Exp* is NULL then the function returns a pointer to a newly created TEstringObject. Do not forget to delete (double*) objects of the list!
CHN	bool	double &C double &H double &N double &Mr	Returns true if everything is alright, and false otherwise. To get the percentage of carbon divide C by Mr. The same procedure for H and N.
*CHN(double Bf);**	bool		Analogues for the function above. Takes an array of four elements to put C, H, Nand Mr int it.
Composition	TEString		Returns the composition of a given compound.
GetMult	double		For internal use
LoadFromExpression	bool	const TEString &E TEString &Msg	Initialises the object form a string like (C2H4). If an error is occurred during the process, the function returns false and fills the Msg with the explanation.
MolWeight	double	TEString &Msg	Returns the molecular weight of a compound. If an error occured during the process (unknown element or whatsoever) the Msg string will contain the explanation. The function is the best way to check if the entered expression is legal. If you use the function for this purpose, do not forget to empty Msg before!
SetMult	void	const TEString &S	For internal use
SummFormula	TEString	const TEString &Separator	Returns a summarised formula for a compound. Distinct elements will be separated by the Separator

TIDistribution
Constructor			TIDistribution()
Function	returns	arguments
AddIsotope	void	TEList *Isotopes, int count	Adds a new polynomial member to object. If you use not elemental isotopes but something different, you have to use TIsotope structure anyway.
Calc	void	TEList *S	Calculates all possible variations polynomial members and puts the result into the S list
static CombineSerie	void	TEList *S, double threshold	Combines values within a series (I meant single), which do not differ to more then the threshold
static DeleteSerie	void	TEList *S	Deletes a series, deleting TSPoint pointers of the list
GetThreshold	double		Returns current threshold (default value is 0.00001, which is 0.01%). The polynomial members with the value less than the threshold will be removed from a polynomial to improve the performance.
SetThreshold	void	double v	Sets current threshold, see above
SetMaxPoints	void	int v	The last restriction on the number of calculated point. The default value is 25000.

TIPattern, a wrapper for TIDistribution, calculating isotope patterns
Constructor			TIPattern(class TAtomsInfo *AI)
Function	returns	arguments
Calc	bool	TEString Exp TEString &Msg bool Combine double Delta	Calculates isotope distribution for the Exp. If there is an error occurred while translating the formula, the Msg parameter will be initialised with the errors and the function will return false. Use Combine to specify if the series points have to be combined if differ less that Delta. The function fills the Points with TSPoints.
Properties
*TEList Points**			Use this list to access its TSPoint values. The values are sorted in a descending way.

struct TIsotope
{
double Mr, W, Tag;
};

class TBasicAtomInfo
{
TEString Symbol,    // atom symbol, e.g. Mn
Name;                    // atom name e.g. manganeese
double Mr,             // molecular weight
Rad,                       // radius for bonds determination (Van der Waals)
Rad1,
Rad2;
short Number;         // atomic number
int DefColor;           // default colour
short Index;             // index of the record in the list; for internal use
double Tag;             // an additional value for internal use
TEList * Isotopes; // the list of isotopes for an element
}

TAtomsInfo
Constructor			TAtomsInfo(TEString File, bool Text). Loads data to a file. The Text parameters specifies if the data should be read in a text or binary format. The file supplied with the library is a text file, it has t be read in a text format and better left unchanged.
Function	returns	arguments
Count()	int		Returns the number of elements in the list
GetAtomInfo	TBasicAtomInfo*	short index	Returns a pointer to an element information
GetAtomInfo	TBasicAtomInfo*	const TEString &Symbol	Returns a pointer to an element information and NULL otherwise
IsAtom	bool	char *p	Checks if two characters long value is an element name. It starts from the elements which symbols have two letters and ends up on the one-lettered elements.
IsElement	bool	TEString S	A "stupid" version of IsAtom. It calls to GetAtomInfo to find out if the element exist. The function will return carbon for CF", whereas IsAtom would return californium
SaveToFile	void	TEString File bool Text	Saves the data to a file. The Text parameters specifies if the data should be written in a text or binary format.

An example:

TLog *Log;
int __cdecl main(int argc, char* argv[])
{
    TEString LogFile = TEFiles::ExtractFilePath(argv[0]);
    LogFile += "log.dat";
    Log = new TLog(LogFile);
    TAtomsInfo *AI = new TAtomsInfo(Log->BaseDir + "ptablex.dat", true);
    Log->ConsoleMode = true;

    TEString Msg;
    TSPoint *SP;
    TIPattern Pattern(AI);
    TCHNExp CHN(AI);
    char Bf[100];
    printf("\r\nCHN, IDIST TEST");
    printf("\r\nThe program calculates isotope distribution and elemental analysis for a given formula.");
    printf("\r\n(c) 2004, O.V. Dolomanov");
    printf("\r\n");
repeat:
    Msg = "";
    printf("\r\nPlease enter a chemical formula:>");
    scanf("%s", Bf);

    Pattern.Calc(Bf, Msg, true, 0.5);
    if( Msg.Length() )
    {
        if( Log->YNQuestion("Wrong Formula. Repeat?") == IDYES )
            goto repeat;
    }
    printf("\r\nTen most itense peaks in isotope distribution:");
    if( Pattern.Points->Count() )
    {
        for( int i=0; i < min(10, Pattern.Points->Count()); i++ )
        {
            SP = (TSPoint*)Pattern.Points->Item(i);
                printf("\r\n%f \t %f", SP->X, SP->Y);
        }
    }
    CHN.LoadFromExpression(Bf, Msg);
    printf("\r\nSumm formula: "); printf("%s", CHN.SummFormula(" ").Data() );
    printf("\r\nMol weight : "); printf("%f", CHN.MolWeight(Msg) );
    printf("\r\nComposition : "); printf("%s", CHN.Composition().Data() );
    if( Log->OCQuestion("Repeat?") == IDOK )
        goto repeat;
    delete AI;
    delete Log;
    return 0;

}

ChemObj

TCHNExp

TIDistribution

TIPattern, a wrapper for TIDistribution, calculating isotope patterns

TAtomsInfo