private void btnSave_Click(object sender, EventArgs e)
{
try
{
string strErrMsg = "";
if (ValidatePaticipantControls(ref strErrMsg))
{
if (PaticipantData == null)
{
PaticipantData = new ParticipantInfo();
}
PaticipantData.ParticipantName = txtName.Text;
PaticipantData.StructureNo = txtStructNo.Text;
PaticipantData.Grade = txtGrade.Text;
PaticipantData.ParticipantType = (string)cmbType.SelectedItem;
PaticipantData.Structure = ChemRenditor.MolfileString;
PaticipantData.StructureImage = (object)ChemRenditor.Image;
PaticipantData.InchiKey = Convert.ToString(ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString));
DialogResult = System.Windows.Forms.DialogResult.OK;
}
else
{
MessageBox.Show(strErrMsg.Trim(), GlobalVariables.MessageCaption, MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void ChemRenditor_ComStructureChanged()
{
try
{
if (!string.IsNullOrEmpty(ChemRenditor.MolfileString))
{
lblStructureInchi.Text = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
}
else
{
lblStructureInchi.Text = "";
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.Message);
}
}
private void btnSave_Click(object sender, EventArgs e)
{
try
{
string strErrMsg = "";
if (ValidateProductControls(ref strErrMsg))
{
ProductData = new ProductInfo();
ProductData.ProductName = txtProductName.Text.Trim();
ProductData.StructureNo = txtStructNo.Text.Trim();
if (!string.IsNullOrEmpty(txtYieldFrom.Text.Trim()) && !string.IsNullOrEmpty(txtYieldTo.Text.Trim()))
{
ProductData.Yield = txtYieldFrom.Text.Trim() + " to " + txtYieldTo.Text.Trim();
}
else
{
ProductData.Yield = txtYieldFrom.Text.Trim();
}
if (!string.IsNullOrEmpty(ChemRenditor.MolfileString))
{
ProductData.Structure = ChemRenditor.MolfileString;
ProductData.StructureImage = (object)ChemRenditor.Image;
}
ProductData.CS = txtCS.Text.Trim();
ProductData.DS = txtDS.Text.Trim();
ProductData.DE = txtDe.Text.Trim();
ProductData.EE = txtEE.Text.Trim();
ProductData.ProductGrade = txtGrade.Text.Trim();
ProductData.InchiKey = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
DialogResult = System.Windows.Forms.DialogResult.OK;
}
else
{
MessageBox.Show(strErrMsg.Trim(), GlobalVariables.MessageCaption, MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void renderer1_StructureChanged(object sender, EventArgs e)
{
try
{
if (chkSrchByStruct.Checked)
{
string inchi = ChemistryOperations.GetStructureInchiKey(renderer1.MolfileString);
DataTable dtFiltered = GetFilteredData(inchi, "INCHI");
BindReferenceToGrid(dtFiltered);
}
//else
//{
// BindReferenceToGrid(GlobalVariables.SolAgentMaster);
//}
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.Message);
}
}
public CompoundInfo GetCompoundInformation()
{
CompoundInfo objCompInfo = null;
try
{
objCompInfo = new CompoundInfo();
objCompInfo.Compound = ChemRenditor.MolfileString;
objCompInfo.CompoundNo = txtCompNo.Text.Trim();
objCompInfo.CompoundLabel = txtCompLabel.Text.Trim();
objCompInfo.MolFormula = txtMolFormula.Text.Trim();
objCompInfo.MolWeight = txtMolWeight.Text.Trim();
objCompInfo.IUPACName = txtIUPAC.Text.Trim();
objCompInfo.PageNo = txtPageLabel.Text.Trim();
objCompInfo.Synonyms = txtSynonyms.Text.Trim();
objCompInfo.InchiKey = ChemistryOperations.GetStructureInchiKey(ChemRenditor.MolfileString);
objCompInfo.Comments = txtComments.Text.Trim();
}
catch (Exception ex)
{
ErrorHandling.WriteErrorLog(ex.ToString());
}
return(objCompInfo);
}
public static DataTable GetRGroupEnumerationResults(DataTable _enumDataTbl, string _qryRCore)
{
DataTable dtEnumResData = new DataTable();
try
{
dtEnumResData.Columns.Add("id", typeof(string));
dtEnumResData.Columns.Add("structure", typeof(object));
dtEnumResData.Columns.Add("mol_weight", typeof(double));
dtEnumResData.Columns.Add("mol_formula", typeof(string));
dtEnumResData.Columns.Add("iupac_name", typeof(string));
dtEnumResData.Columns.Add("inchi_key", typeof(string));
int rgrpNum = 1;
Molecule molEnum = null;
MolHandler mHandler = null;
Molecule rCoreMol = null;
RgMolecule rgMol = null;
MolHandler mHand_Result = null;
DataRow dtRow = null;
string strMolFile = "";
string strIUPACName = "";
string strErrMsg = "";
if (_enumDataTbl != null)
{
if (_enumDataTbl.Rows.Count > 0)
{
for (int rowindx = 0; rowindx < _enumDataTbl.Rows.Count; rowindx++)
{
molEnum = new Molecule();
mHandler = new MolHandler(_qryRCore);
rCoreMol = mHandler.getMolecule();
try
{
for (int colindx = 1; colindx < _enumDataTbl.Columns.Count; colindx++)
{
rgrpNum = GetRgroupNumFromRGroupName(_enumDataTbl.Columns[colindx].ColumnName);
rgMol = ReturnRGroupMolecule(_enumDataTbl.Rows[rowindx][colindx].ToString(), rgrpNum);
//molEnum = AddRGrpMolToCoreMolecule(rgMol, rCoreMol, rgrpNum);
AddRGrpMolToCoreMolecule(ref rCoreMol, rgMol, rgrpNum);
}
//Set Radical Empty to Result Mol
SetRadicalEmptyToResultMol(ref rCoreMol);
mHand_Result = new MolHandler(rCoreMol);
strMolFile = "";
strMolFile = mHand_Result.toFormat("mol");
}
catch
{
}
dtRow = dtEnumResData.NewRow();
dtRow["id"] = _enumDataTbl.Rows[rowindx][0].ToString();
dtRow["structure"] = strMolFile;
if (strMolFile != "")
{
dtRow["mol_weight"] = mHand_Result.calcMolWeight();
dtRow["mol_formula"] = mHand_Result.calcMolFormula();
dtRow["inchi_key"] = ChemistryOperations.GetStructureInchiKey(strMolFile);
strIUPACName = "";
strErrMsg = "";
if (ChemistryOperations.GetIUPACNameFromStructure(strMolFile, out strIUPACName, out strErrMsg))
{
strIUPACName = Validations.GetConvertedIUPACName(strIUPACName);
}
else
{
strIUPACName = "IUPAC name not provided";
}
dtRow["iupac_name"] = strIUPACName;
}
dtEnumResData.Rows.Add(dtRow);
}
return(dtEnumResData);
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(dtEnumResData);
}
private void InsertStructureDetailsInDB()
{
try
{
if (EnumResultsTbl != null)
{
if (EnumResultsTbl.Rows.Count > 0)
{
for (int i = 0; i < EnumResultsTbl.Rows.Count; i++)
{
string strTanNumber = txtTANNo.Text.Trim();
string strMolString = EnumResultsTbl.Rows[i]["structure"].ToString();
string strMolFormula = txtMolFormula.Text.Trim();
double dblMolWeight = Convert.ToDouble(txtMolWeight.Text.Trim());
int intPageNo = Convert.ToInt32(txtPageNo.Text.Trim());
string strPageLabel = txtPageLabel.Text.Trim();
string strMolFileNo = txtMolFileNo.Text.Trim();
string strExampleNo = txtExampleNo.Text.Trim();
string strEnName = txten_Name.Text.Trim();
string strIUPACName = txtIUPACName.Text.Trim();
string strTableNo = txtTableNo.Text.Trim();
string strInchiKey = ChemistryOperations.GetStructureInchiKey(strMolString);
int userID = Generic.Generic_PepsiLite.UserID;
bool blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(chemRenditor.MolfileString))
{
blVerified = true;
}
else
{
MessageBox.Show("Molecule is in V3000 format", "V3000", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
blVerified = true;
}
if (blVerified)
{
Cursor = Cursors.WaitCursor;
if (strEnName == "")
{
strEnName = "no name";
}
if (strIUPACName == "")
{
strIUPACName = "IUPAC name not provided";
}
int tanDtl_Id_out = 0;
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateStructure(strInchiKey, strTanNumber, tanDtl_Id_out))
{
if (PepsiLiteDataAccess.DataOperations.InsertTanDetails(strTanNumber, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEnName, strInchiKey, DateTime.Now, userID, Generic.Generic_PepsiLite.UserRoleID, "", out tanDtl_Id_out))
{
}
else
{
MessageBox.Show("Error in adding record to TAN", "Error", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
MessageBox.Show("Duplicate structure", "Duplicate Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
}
}
}
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private void btnUpdate_Click(object sender, EventArgs e)
{
try
{
if (SearchResults != null)
{
if (SearchResults.Rows.Count > 0)
{
string strErrMsg = "";
if (ValidateUserInputs(out strErrMsg))
{
DialogResult diaRes = MessageBox.Show("Do you want to update the record?", "Update Record", MessageBoxButtons.YesNo, MessageBoxIcon.Question);
if (diaRes == DialogResult.Yes)
{
int recIndex = currRecIndex;
if (recIndex > 1)
{
recIndex = recIndex - 1;
}
else
{
recIndex = 0;
}
int tanDtlID = Convert.ToInt32(SearchResults.Rows[recIndex]["tan_dtl_id"]);
string strMolString = chemRenditor_Trgt.MolfileString;
string strInchiKey = ChemistryOperations.GetStructureInchiKey(strMolString);
if (!PepsiLiteDataAccess.DataOperations.CheckForDuplicateStructure(strInchiKey, TANNumber, tanDtlID))
{
Cursor = Cursors.WaitCursor;
double dblMolWeight = Convert.ToDouble(txtMolWeight.Text.Trim());
string strMolFormula = txtMolFormula.Text.Trim();
int intPageNo = Convert.ToInt32(txtPageNo.Text.Trim());
string strPageLabel = txtPageLabel.Text.Trim();
if (strPageLabel == "")
{
strPageLabel = "00";
}
string strExampleNo = txtExampleNo.Text.Trim();
if (strExampleNo == "")
{
strExampleNo = "00";
}
string strIUPACName = txtIUPACName.Text.Trim();
string strEn_Name = txten_Name.Text.Trim();
string strTableNo = txtTableNo.Text.Trim();
bool blVerified = false;
if (chkVerifyV2000.Checked)
{
if (!ChemistryOperations.CheckForV3000Format(strMolString))
{
blVerified = true;
}
else
{
MessageBox.Show("Molecule is in V3000 format", "V3000", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
else
{
blVerified = true;
}
if (blVerified)
{
if (PepsiLiteDataAccess.DataOperations.UpdateTanDetails(TANNumber, tanDtlID, strMolString, strMolFormula, dblMolWeight, strIUPACName, intPageNo,
strPageLabel, strExampleNo, strTableNo, strEn_Name, strInchiKey, DateTime.Now, UserID))
{
if (UpdateRecordInTable(recIndex, strMolString, dblMolWeight, strMolFormula, intPageNo,
strPageLabel, strExampleNo, strIUPACName, strEn_Name, strInchiKey))
{
Cursor = Cursors.Default;
MessageBox.Show("Record updated successfully", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
else
{
Cursor = Cursors.Default;
MessageBox.Show("Error in updating", "Update Record", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
}
}
else
{
MessageBox.Show("Duplicate Record");
}
}
}
else
{
MessageBox.Show(strErrMsg, "Invalid user inputs", MessageBoxButtons.OK, MessageBoxIcon.Information);
}
}
}
}
catch (Exception ex)
{
Cursor = Cursors.Default;
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
}
private string GetSearchQuery(int _tanID)
{
string strSrchQry = "";
try
{
strSrchQry = "select * from pepsilite.tan_details where tan_id = " + _tanID;
//Structure
if (chemRenditor_Qry.MolfileString != null)
{
string strInchiKey = ChemistryOperations.GetStructureInchiKey(chemRenditor_Qry.MolfileString);
strSrchQry = strSrchQry + " and inchi_key = '" + strInchiKey + "' ";
}
//Mol Formula
if (txtMolFormula_Qry.Text.Trim() != "")
{
string strMolFormulaQry = GetSearchOperator(cmbMolFormula, txtMolFormula_Qry, "mol_formula");
strSrchQry = strSrchQry + " and " + strMolFormulaQry;
}
//Mol Weight
if (txtMolWeight_Qry.Text.Trim() != "")
{
string strMolWeightQry = GetSearchOperator(cmbMolWeight, txtMolWeight_Qry, "mol_weight");
strSrchQry = strSrchQry + " and " + strMolWeightQry;
}
//Page Number
if (txtPageNum_Qry.Text.Trim() != "")
{
string strPageNumQry = GetSearchOperator(cmbPageNum, txtPageNum_Qry, "page_number");
strSrchQry = strSrchQry + " and " + strPageNumQry;
}
//Page Label
if (txtPageLabel_Qry.Text.Trim() != "")
{
string strPagelabelQry = GetSearchOperator(cmbPageLabel, txtPageLabel_Qry, "page_label");
strSrchQry = strSrchQry + " and " + strPagelabelQry;
}
//Example Number
if (txtExampleNo_Qry.Text.Trim() != "")
{
string strExampleQry = GetSearchOperator(cmbExampleNo, txtExampleNo_Qry, "example_number");
strSrchQry = strSrchQry + " and " + strExampleQry;
}
//Table Number
if (txtTableNo_Qry.Text.Trim() != "")
{
string strTableNoQry = GetSearchOperator(cmbTableNo, txtTableNo_Qry, "table_number");
strSrchQry = strSrchQry + " and " + strTableNoQry;
}
//IUPAC Name
if (txtIUPACName_Qry.Text.Trim() != "")
{
string strIUPACQry = GetSearchOperator(cmbIUPACName, txtIUPACName_Qry, "iupac_name");
strSrchQry = strSrchQry + " and " + strIUPACQry;
}
//en Name
if (txtEnName_Qry.Text.Trim() != "")
{
string strEnNameQry = GetSearchOperator(cmbEnName, txtEnName_Qry, "en_name");
strSrchQry = strSrchQry + " and " + strEnNameQry;
}
return(strSrchQry);
}
catch (Exception ex)
{
PepsiLiteErrorHandling.WriteErrorLog(ex.ToString());
}
return(strSrchQry);
}
