/// <summary>
/// OK button clicked, process input
/// </summary>
/// <returns></returns>
bool ProcessInput()
{
MetaTable mt;
Query q;
QueryColumn qc;
string actDifLabel = "", actSasCoefLabel = "";
string tok;
if (Lex.IsDefined(KeyCriteriaCtl.QueryColumn.Criteria))
{
Parms.KeyCriteriaQc = KeyCriteriaCtl.QueryColumn;
}
else
{
MessageBoxMx.ShowError("Compound Id criteria must be defined.");
return(false);
}
if (EndPointCtl.MetaColumn == null)
{
MessageBoxMx.ShowError("An endpoint assay result must be selected.");
return(false);
}
Parms.EndpointMc = EndPointCtl.MetaColumn;
string endPointLabel = EndPointCtl.MetaColumn.Label;
qc = SasQt.GetQueryColumnByName("ACTIVITY1");
if (qc != null)
{
qc.Label = endPointLabel + " 1";
}
qc = SasQt.GetQueryColumnByName("ACTIVITY2");
if (qc != null)
{
qc.Label = endPointLabel + " 2";
}
actSasCoefLabel = "Act. Diff. / (1-Sim.)";
// Get the type of calculation
ActDiffCalcType calcType = ActDiffCalcType.Undefined;
if (SimpleDifference.Checked)
{
calcType = ActDiffCalcType.SimpleDifference;
actDifLabel = "Activity Difference";
}
else if (NegativeLog.Checked)
{
actDifLabel = "Negative Log Difference";
calcType = ActDiffCalcType.NegativeLog;
}
else if (MolarNegativeLog.Checked)
{
calcType = ActDiffCalcType.MolarNegativeLog;
if (Lex.Contains(endPointLabel, "IC50"))
{
actDifLabel = "pIC50 Difference (Molar)";
}
else if (Lex.Contains(endPointLabel, "EC50"))
{
actDifLabel = "pEC50 Difference (Molar)";
}
else
{
actDifLabel = "Negative Log Difference (Molar)";
}
}
else if (Ratio.Checked)
{
calcType = ActDiffCalcType.Ratio;
actDifLabel = "Activity Ratio";
actSasCoefLabel = "Act. Ratio / (1-Sim.)";
}
qc = SasQt.GetQueryColumnByName("ACTIVITY_DIFF");
if (qc != null)
{
qc.Label = actDifLabel;
}
qc = SasQt.GetQueryColumnByName("ACT_SIM_COEF");
if (qc != null)
{
qc.Label = actSasCoefLabel;
}
Parms.UseAbsoluteValue = CalcAbsoluteValue.Checked;
Parms.ActDiffCalcType = calcType;
// Get molsim parameters
QueryColumn simQc = SasQt.GetQueryColumnByName("SIMILARITY");
if (ECFP4Similarity.Checked)
{
Parms.SimilarityType = SimilaritySearchType.ECFP4;
if (simQc != null)
{
simQc.Label = "Structural Similarity (ECFP4)";
}
}
else if (StandardSimilarity.Checked)
{
Parms.SimilarityType = SimilaritySearchType.Normal;
if (simQc != null)
{
simQc.Label = "Structural Similarity";
}
}
tok = MinSimCtl.Text;
Parms.MinimumSimilarity = -1;
try { Parms.MinimumSimilarity = Double.Parse(tok); }
catch (Exception ex) { }
if (Parms.MinimumSimilarity <= 0 || Parms.MinimumSimilarity > 1)
{
MessageBoxMx.ShowError(
"Minimum acceptable structural similarity\n" +
"must be between 0 and 1.0");
MinSimCtl.Focus();
return(false);
}
// Get pair count
tok = PairCountCtl.Text;
Parms.MaxPairCount = -1;
try { Parms.MaxPairCount = Int32.Parse(tok); }
catch (Exception ex) { }
if (Parms.MaxPairCount <= 0.0)
{
MessageBoxMx.ShowError(
"Pair count must be a positive integer value.");
PairCountCtl.Focus();
return(false);
}
return(true);
}
/// <summary>
/// SetupForm
/// </summary>
void SetupForm()
{
// CorpIds
if (Parms.KeyCriteriaQc != null)
{
KeyCriteriaCtl.Setup(Parms.KeyCriteriaQc);
}
else
{
KeyCriteriaCtl.Setup(BaseQuery);
}
// Endpoint
EndPointCtl.Setup(BaseQuery, new QueryColumn(Parms.EndpointMc));
// Activity diff calc type
ActDiffCalcType calcType = Parms.ActDiffCalcType;
if (calcType == ActDiffCalcType.SimpleDifference)
{
SimpleDifference.Checked = true;
}
else if (calcType == ActDiffCalcType.NegativeLog)
{
NegativeLog.Checked = true;
}
else if (calcType == ActDiffCalcType.MolarNegativeLog)
{
MolarNegativeLog.Checked = true;
}
else if (calcType == ActDiffCalcType.Ratio)
{
Ratio.Checked = true;
}
CalcAbsoluteValue.Checked = Parms.UseAbsoluteValue;
// Molsim parameters
if (Parms.SimilarityType == SimilaritySearchType.ECFP4)
{
ECFP4Similarity.Checked = true;
}
else if (Parms.SimilarityType == SimilaritySearchType.Normal)
{
StandardSimilarity.Checked = true;
}
MinSimCtl.Text = Parms.MinimumSimilarity.ToString();
PairCountCtl.Text = Parms.MaxPairCount.ToString();
return;
}
