53 lines
1 KiB
C
53 lines
1 KiB
C
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#pragma once
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#include "CoreMinimal.h"
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#include "Kismet/BlueprintFunctionLibrary.h"
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#include "MoleculeFunctionLibrary.generated.h"
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/**
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* Struct representing an atom
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*/
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USTRUCT(BlueprintType)
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struct FAtom
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{
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GENERATED_BODY()
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UPROPERTY(BlueprintReadWrite, Category="Molecule")
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FString Element;
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UPROPERTY(BlueprintReadWrite, Category="Molecule")
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FVector Position; // Unreal coordinates
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};
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/**
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* Struct representing a bond
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*/
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USTRUCT(BlueprintType)
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struct FBond
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{
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GENERATED_BODY()
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UPROPERTY(BlueprintReadWrite, Category="Molecule")
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int32 AtomIndex1;
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UPROPERTY(BlueprintReadWrite, Category="Molecule")
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int32 AtomIndex2;
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};
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/**
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* Blueprint Function Library to parse PDB strings
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*/
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UCLASS()
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class UMoleculeFunctionLibrary : public UBlueprintFunctionLibrary
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{
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GENERATED_BODY()
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public:
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/**
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* Parses a PDB string and outputs arrays of atoms and bonds
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*/
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UFUNCTION(BlueprintCallable, Category="Molecule")
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static bool ParsePDBFromString(const FString& PDBContent, TArray<FAtom>& OutAtoms, TArray<FBond>& OutBonds);
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};
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