public void DisplayEmptyCidCountsGrid()
{
RelatedStructureSearchResults rss2 = new RelatedStructureSearchResults();
DisplayRelatedCidCounts(rss2);
return;
}
/// <summary>
/// Update the match counts panel and structure view
/// </summary>
/// <param name="excludeCurrentHitList"></param>
/// <param name="rssrs"></param>
public void DisplayRelatedCidCountsAndStructures(
RelatedStructureSearchResults rssrs)
{
if (!RSC.Visible)
{
return; // just return if the match count panel is not visible
}
List <StructSearchMatch> fml = // get filtered results bases on current checkbox settings
RSC.FilterMatchList(rssrs);
RSC.DisplayRelatedCidCounts(RelatedStructuresResults);
DisplayRelatedStructures(fml);
return;
}
/// <summary>
/// Get related compound ids & update display
/// </summary>
/// <param name="parm"></param>
void SearchAndRetrieveRelatedStructuresThreadMethod(object parm)
{
try
{
int searchId = 0; // id for search associated with this thread
lock (RSMLock)
{
SearchCounter++; // assign id for the search associated with this thread
searchId = SearchCounter;
}
RelatedStructureSearchResults rss = RelatedStructureSearchResults.SearchHistory(Cid, CidMtName);
if (rss == null || Lex.IsUndefined(Cid) || Lex.IsUndefined(CidMtName) || !UseCachedResults)
{
PendingStatusMessage = "Searching...";
rss = new RelatedStructureSearchResults();
rss.Cid = Cid;
rss.CidMtName = CidMtName;
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Starting search for CID: " + Cid + " =========");
}
string hitString = MoleculeUtil.GetRelatedMatchCounts(Cid, CidMtName, QueryStruct.GetChimeString(), SearchTypes, searchId);
if (Superseded(searchId))
{
return; // return now if superceded and no longer needed
}
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Search step complete: " + hitString);
}
if (Lex.IsUndefined(hitString))
{
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Hit string is undefined.");
}
return;
}
string[] sa = hitString.Split(';');
if (sa.Length != 10)
{
return;
}
rss.AltCorpDbCnt = int.Parse(sa[0]);
rss.SimCorpDbCnt = int.Parse(sa[1]);
rss.MmpCorpDbCnt = int.Parse(sa[2]);
rss.SwCorpDbCnt = int.Parse(sa[3]);
rss.CorpDbCnt = int.Parse(sa[4]);
rss.AltChemblCnt = int.Parse(sa[5]);
rss.SimChemblCnt = int.Parse(sa[6]);
rss.MmpChemblCnt = int.Parse(sa[7]);
rss.SwChemblCnt = int.Parse(sa[8]);
rss.ChemblCnt = int.Parse(sa[9]);
RelatedStructureSearchResults.History.Add(rss);
}
RelatedStructuresResults = rss;
RenderResultsRequested = true; // request render of initial results
if (rss.CorpDbCnt <= 0 && rss.ChemblCnt <= 0) // if no hits then assign empty structure list and don't do retrieve
{
rss.MatchList = new List <StructSearchMatch>();
}
if (rss.MatchList == null) // retrieve structures if structure list doesn't exist
{
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Starting structure retrieval...");
}
PendingStatusMessage = "Retrieving...";
rss.Cid = Cid;
rss.CidMtName = CidMtName;
List <StructSearchMatch> ssml = MoleculeUtil.GetRelatedMatchRows(Cid, CidMtName);
if (Superseded(searchId))
{
return; // return now if superceded and no longer needed
}
rss.MatchList = ssml;
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Structure retrieval complete");
}
}
else
{
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Already have structures");
}
}
PendingStatusMessage = "";
RenderResultsRequested = true; // request render of associated structures
StructureRetrievalCompletedRenderRequest = true;
if (Debug)
{
DebugLog.Message("=== Client === " + searchId + ". Search and retrieval complete");
}
return;
}
catch (Exception ex) // log any exception since any thrown exception for thread can't be caught
{
DebugLog.Message(ex);
}
}
/// <summary>
/// Display the related counts
/// </summary>
/// <param name="rss"></param>
///
public void DisplayRelatedCidCounts(
RelatedStructureSearchResults rss)
{
int altCnt, mmpCnt, swCnt, simCnt, allMatchCnt;
//MoleculeGridPageControl.Width = this.Width - 3;
//MoleculeGridPageControl.Height = this.Height - MoleculeGridPageControl.Top - 3;
MoleculeGridPageControl mgpc = MoleculeGridPageControl;
if (mgpc.EditQueryButton.Visible) // adjust tool panel for proper display
{
mgpc.EditQueryButton.Visible = false;
//mgpc.MarkDataButton.Visible = false;
mgpc.FormattingButton.Visible = false;
mgpc.AdjustToolPanelButtonSpacing();
}
if (rss == null)
{
DisplayEmptyCidCountsGrid();
return;
}
altCnt = SetRelatedCidCount(AltForms, SumByDb(rss.AltCorpDbCnt, rss.AltChemblCnt)); // alternate forms
mmpCnt = SetRelatedCidCount(MatchedPairs, SumByDb(rss.MmpCorpDbCnt, rss.MmpChemblCnt)); // matched pairs, no ChEMBL for now
if (SmallWorldAvailable)
{
swCnt = SetRelatedCidCount(SmallWorld, SumByDb(rss.SwCorpDbCnt, rss.SwChemblCnt)); // SmallWorld
}
else
{
SmallWorld.Checked = false;
if (MatchCountsPanel.RowCount == 5) // remove SmallWorld from the MatchCountsPanel
{
MatchCountsPanel.SetRow(labelControl3, 2);
MatchCountsPanel.SetRow(SimilarStructure, 2);
MatchCountsPanel.SetRow(labelControl6, 3);
MatchCountsPanel.SetRow(AllMatches, 3);
MatchCountsPanel.SetRow(SmallWorldLabel, 4);
MatchCountsPanel.SetRow(SmallWorld, 4);
SmallWorldLabel.Visible = SmallWorld.Visible = false;
SmallWorld.Checked = false;
MatchCountsPanel.RowCount = 4;
}
swCnt = 0;
}
simCnt = SetRelatedCidCount(SimilarStructure, SumByDb(rss.SimCorpDbCnt, rss.SimChemblCnt)); // similar
allMatchCnt = SetRelatedCidCount(AllMatches, altCnt + mmpCnt + swCnt + simCnt); // total
SetRelatedCidCount(CorpDB, rss.CorpDbCnt); // these values don't change during life of search results
SetRelatedCidCount(ChemblDB, rss.ChemblCnt);
return;
}
/// <summary>
/// Structure matches are filtered by DB, search type and currentList Membership
/// Match counts are filtered by currentList Membership.
/// </summary>
/// <param name="matchSubsets"></param>
/// <param name="excludeCurrentHitList"></param>
/// <param name="rss"></param>
/// <returns></returns>
public List <StructSearchMatch> FilterMatchList(
RelatedStructureSearchResults rss)
{
StructSearchMatch ssm;
List <StructSearchMatch> passList = new List <StructSearchMatch>();
HashSet <string> cidSet = new HashSet <string>();
//if (excludeCurrentHitList) cidsToExclude = GetCurrentHitList();
rss.ResetBaseSearchTypeCounts();
//if (IncludeQueryStruct.Checked)
//{
// ssm = new StructSearchMatch();
// ssm.UCI = 0; // Query structure
// ssm.SrcDbId = StructSearchMatch.SrcNameToId(RSM.CidMtName);
// ssm.SrcCid = RSM.Cid; // source compound id
// ssm.MolString = RenditorControl.ChimeString;
// ssm.MolStringFormat = StructureFormat.Chime;
// ssm.MatchScore = 1.0f;
// passList.Add(ssm);
//}
for (int mi = 0; mi < rss.MatchList.Count; mi++) // check the possible db/search type combinations and add to passList if matches and allowed
{
ssm = rss.MatchList[mi];
bool include = false;
if (Lex.Eq(ssm.SrcCid, RSM.Cid)) // query cid
{
if (IncludeQueryStruct.Checked && !cidSet.Contains(ssm.SrcCid))
{
include = true; // include Query cid
}
}
else if (ssm.SrcDbId == CorpDbId && CorpDB.Checked)
{
if (cidSet.Contains(ssm.SrcCid)) // dup cid?
{
rss.DupCnt++;
//if (RemoveDups.Checked) continue;
}
if (FilterMatch(ssm, CorpDbId, SST_FullStructure, AltForms, ref rss.AltCorpDbCnt, ref include))
{
;
}
else if (FilterMatch(ssm, CorpDbId, SST_MatchedPairs, MatchedPairs, ref rss.MmpCorpDbCnt, ref include))
{
;
}
else if (FilterMatch(ssm, CorpDbId, SST_SmallWorld, SmallWorld, ref rss.SwCorpDbCnt, ref include))
{
;
}
else if (FilterMatch(ssm, CorpDbId, SST_MolSim, SimilarStructure, ref rss.SimCorpDbCnt, ref include))
{
;
}
}
else if (ssm.SrcDbId == ChemblDbId && ChemblDB.Checked)
{
if (cidSet.Contains(ssm.SrcCid)) // dup cid?
{
rss.DupCnt++;
//if (RemoveDups.Checked) continue;
}
if (FilterMatch(ssm, ChemblDbId, SST_MatchedPairs, MatchedPairs, ref rss.MmpChemblCnt, ref include))
{
;
}
else if (FilterMatch(ssm, ChemblDbId, SST_SmallWorld, SmallWorld, ref rss.SwChemblCnt, ref include))
{
;
}
else if (FilterMatch(ssm, ChemblDbId, SST_MolSim, SimilarStructure, ref rss.SimChemblCnt, ref include))
{
;
}
}
if (include)
{
passList.Add(ssm);
cidSet.Add(ssm.SrcCid);
}
}
return(passList);
}
