62 lines
1.7 KiB
C++
62 lines
1.7 KiB
C++
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#include "MoleculeFunctionLibrary.h"
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#include "Misc/Paths.h"
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#include "Misc/FileHelper.h"
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bool UMoleculeFunctionLibrary::ParsePDBFromString(const FString& PDBContent, TArray<FAtom>& OutAtoms, TArray<FBond>& OutBonds)
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{
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OutAtoms.Empty();
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OutBonds.Empty();
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if (PDBContent.IsEmpty())
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{
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UE_LOG(LogTemp, Warning, TEXT("ParsePDBFromString: Input string is empty"));
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return false;
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}
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TArray<FString> Lines;
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PDBContent.ParseIntoArrayLines(Lines, true);
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for (const FString& Line : Lines)
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{
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if (!Line.StartsWith(TEXT("ATOM")) && !Line.StartsWith(TEXT("HETATM")))
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continue;
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if (Line.Len() < 54) // At least enough for X, Y, Z
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continue;
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FAtom Atom;
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// Coordinates (columns are 1-indexed in spec)
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Atom.Position.X = FCString::Atof(*Line.Mid(30, 8));
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Atom.Position.Y = FCString::Atof(*Line.Mid(38, 8));
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Atom.Position.Z = FCString::Atof(*Line.Mid(46, 8));
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// Element symbol (columns 77-78), fallback to atom name (columns 13-16)
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if (Line.Len() >= 78)
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Atom.Element = Line.Mid(76, 2).TrimStartAndEnd();
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if (Atom.Element.IsEmpty())
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Atom.Element = Line.Mid(12, 4).TrimStartAndEnd().Left(1); // fallback
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OutAtoms.Add(Atom);
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}
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// Bond inference: simple distance-based
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const float MaxBondDistance = 1.6f; // can tweak for different atom types
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for (int32 i = 0; i < OutAtoms.Num(); i++)
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{
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for (int32 j = i + 1; j < OutAtoms.Num(); j++)
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{
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if (FVector::Distance(OutAtoms[i].Position, OutAtoms[j].Position) <= MaxBondDistance)
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{
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FBond Bond;
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Bond.AtomIndex1 = i;
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Bond.AtomIndex2 = j;
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OutBonds.Add(Bond);
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}
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}
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}
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UE_LOG(LogTemp, Log, TEXT("Parsed %d atoms and %d bonds from string"), OutAtoms.Num(), OutBonds.Num());
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return true;
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}
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