; LLVM IR from Discngine/fpocket :: src (pocket)

; Unoptimized IR (clang -disable-llvm-passes):
target datalayout = "e-m:e-p270:32:32-p271:32:32-p272:64:64-i64:64-i128:128-f80:128-n8:16:32:64-S128"
target triple = "x86_64-unknown-linux-gnu"

%struct.s_fparams = type { [2000 x i8], [2000 x i8], [2000 x i8], [8000 x i8], ptr, ptr, ptr, i32, i32, ptr, ptr, ptr, i8, i8, i32, i32, i16, i32, i32, i32, i16, i32, i32, i32, i16, float, float, float, float, float, [20 x ptr], i16, i16, [20 x ptr], i32, [10 x i8] }
%struct.c_lst_pockets = type { ptr, ptr, ptr, i64, ptr }
%struct.node_pocket = type { ptr, ptr, ptr }
%struct.s_pocket = type { ptr, ptr, float, float, float, float, [3 x float], i32, i32, i32, i32 }
%struct.c_lst_vertices = type { ptr, ptr, ptr, i64 }
%struct.node_vertice = type { ptr, ptr, ptr }
%struct.s_desc = type { float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, float, i32, [20 x i32], i32, i32, i32, float, float, i32, i32, i32, i32, i32, [255 x i8], [255 x i8], [8 x i8] }

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.start.p0(i64 immarg, ptr nocapture) #0

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.end.p0(i64 immarg, ptr nocapture) #0

declare void @my_free(ptr noundef) #1

; Function Attrs: nounwind uwtable
declare dso_local void @set_pocket_contacted_lig_name(ptr noundef, ptr noundef) #2

; Function Attrs: nounwind uwtable
define dso_local void @set_pockets_descriptors(ptr noundef %0, ptr noundef %1, ptr noundef %2, ptr noundef %3) #2 {
  %5 = alloca ptr, align 8
  %6 = alloca ptr, align 8
  %7 = alloca ptr, align 8
  %8 = alloca ptr, align 8
  %9 = alloca ptr, align 8
  %10 = alloca ptr, align 8
  %11 = alloca i32, align 4
  %12 = alloca i32, align 4
  %13 = alloca i32, align 4
  %14 = alloca ptr, align 8
  %15 = alloca ptr, align 8
  %16 = alloca ptr, align 8
  store ptr %0, ptr %5, align 8, !tbaa !5
  store ptr %1, ptr %6, align 8, !tbaa !5
  store ptr %2, ptr %7, align 8, !tbaa !5
  store ptr %3, ptr %8, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %9) #3
  store ptr null, ptr %9, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %10) #3
  store ptr null, ptr %10, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 4, ptr %11) #3
  %17 = load ptr, ptr %7, align 8, !tbaa !5
  %18 = getelementptr inbounds %struct.s_fparams, ptr %17, i32 0, i32 22
  %19 = load i32, ptr %18, align 4, !tbaa !9
  store i32 %19, ptr %11, align 4, !tbaa !14
  call void @llvm.lifetime.start.p0(i64 4, ptr %12) #3
  store i32 0, ptr %12, align 4, !tbaa !14
  call void @llvm.lifetime.start.p0(i64 4, ptr %13) #3
  %20 = load ptr, ptr %5, align 8, !tbaa !5
  %21 = icmp ne ptr %20, null
  br i1 %21, label %22, label %135

22:                                               ; preds = %4
  %23 = load ptr, ptr %5, align 8, !tbaa !5
  %24 = getelementptr inbounds %struct.c_lst_pockets, ptr %23, i32 0, i32 3
  %25 = load i64, ptr %24, align 8, !tbaa !15
  %26 = icmp ugt i64 %25, 0
  br i1 %26, label %27, label %135

27:                                               ; preds = %22
  %28 = load ptr, ptr %5, align 8, !tbaa !5
  %29 = getelementptr inbounds %struct.c_lst_pockets, ptr %28, i32 0, i32 0
  %30 = load ptr, ptr %29, align 8, !tbaa !18
  store ptr %30, ptr %9, align 8, !tbaa !5
  br label %31

31:                                               ; preds = %77, %27
  %32 = load ptr, ptr %9, align 8, !tbaa !5
  %33 = icmp ne ptr %32, null
  br i1 %33, label %34, label %100

34:                                               ; preds = %31
  %35 = load ptr, ptr %9, align 8, !tbaa !5
  %36 = getelementptr inbounds %struct.node_pocket, ptr %35, i32 0, i32 2
  %37 = load ptr, ptr %36, align 8, !tbaa !19
  store ptr %37, ptr %10, align 8, !tbaa !5
  %38 = load ptr, ptr %10, align 8, !tbaa !5
  %39 = getelementptr inbounds %struct.s_pocket, ptr %38, i32 0, i32 0
  %40 = load ptr, ptr %39, align 8, !tbaa !21
  call void @reset_desc(ptr noundef %40)
  call void @llvm.lifetime.start.p0(i64 8, ptr %14) #3
  %41 = load ptr, ptr %10, align 8, !tbaa !5
  %42 = getelementptr inbounds %struct.s_pocket, ptr %41, i32 0, i32 1
  %43 = load ptr, ptr %42, align 8, !tbaa !23
  %44 = getelementptr inbounds %struct.c_lst_vertices, ptr %43, i32 0, i32 3
  %45 = load i64, ptr %44, align 8, !tbaa !24
  %46 = mul i64 %45, 8
  %47 = call ptr @my_malloc(i64 noundef %46)
  store ptr %47, ptr %14, align 8, !tbaa !5
  store i32 0, ptr %13, align 4, !tbaa !14
  call void @llvm.lifetime.start.p0(i64 8, ptr %15) #3
  %48 = load ptr, ptr %10, align 8, !tbaa !5
  %49 = getelementptr inbounds %struct.s_pocket, ptr %48, i32 0, i32 1
  %50 = load ptr, ptr %49, align 8, !tbaa !23
  %51 = getelementptr inbounds %struct.c_lst_vertices, ptr %50, i32 0, i32 0
  %52 = load ptr, ptr %51, align 8, !tbaa !26
  store ptr %52, ptr %15, align 8, !tbaa !5
  br label %53

53:                                               ; preds = %56, %34
  %54 = load ptr, ptr %15, align 8, !tbaa !5
  %55 = icmp ne ptr %54, null
  br i1 %55, label %56, label %69

56:                                               ; preds = %53
  %57 = load ptr, ptr %15, align 8, !tbaa !5
  %58 = getelementptr inbounds %struct.node_vertice, ptr %57, i32 0, i32 2
  %59 = load ptr, ptr %58, align 8, !tbaa !27
  %60 = load ptr, ptr %14, align 8, !tbaa !5
  %61 = load i32, ptr %13, align 4, !tbaa !14
  %62 = sext i32 %61 to i64
  %63 = getelementptr inbounds ptr, ptr %60, i64 %62
  store ptr %59, ptr %63, align 8, !tbaa !5
  %64 = load ptr, ptr %15, align 8, !tbaa !5
  %65 = getelementptr inbounds %struct.node_vertice, ptr %64, i32 0, i32 0
  %66 = load ptr, ptr %65, align 8, !tbaa !29
  store ptr %66, ptr %15, align 8, !tbaa !5
  %67 = load i32, ptr %13, align 4, !tbaa !14
  %68 = add nsw i32 %67, 1
  store i32 %68, ptr %13, align 4, !tbaa !14
  br label %53, !llvm.loop !30

69:                                               ; preds = %53
  call void @llvm.lifetime.start.p0(i64 8, ptr %16) #3
  %70 = load ptr, ptr %10, align 8, !tbaa !5
  %71 = call ptr @get_pocket_contacted_atms(ptr noundef %70, ptr noundef %12)
  store ptr %71, ptr %16, align 8, !tbaa !5
  %72 = load ptr, ptr %8, align 8, !tbaa !5
  %73 = icmp ne ptr %72, null
  br i1 %73, label %74, label %77

74:                                               ; preds = %69
  %75 = load ptr, ptr %10, align 8, !tbaa !5
  %76 = load ptr, ptr %8, align 8, !tbaa !5
  call void @set_pocket_contacted_lig_name(ptr noundef %75, ptr noundef %76)
  br label %77

77:                                               ; preds = %74, %69
  %78 = load ptr, ptr %16, align 8, !tbaa !5
  %79 = load i32, ptr %12, align 4, !tbaa !14
  %80 = load ptr, ptr %14, align 8, !tbaa !5
  %81 = load ptr, ptr %10, align 8, !tbaa !5
  %82 = getelementptr inbounds %struct.s_pocket, ptr %81, i32 0, i32 1
  %83 = load ptr, ptr %82, align 8, !tbaa !23
  %84 = getelementptr inbounds %struct.c_lst_vertices, ptr %83, i32 0, i32 3
  %85 = load i64, ptr %84, align 8, !tbaa !24
  %86 = trunc i64 %85 to i32
  %87 = load ptr, ptr %10, align 8, !tbaa !5
  %88 = getelementptr inbounds %struct.s_pocket, ptr %87, i32 0, i32 0
  %89 = load ptr, ptr %88, align 8, !tbaa !21
  %90 = load i32, ptr %11, align 4, !tbaa !14
  %91 = load ptr, ptr %8, align 8, !tbaa !5
  %92 = load ptr, ptr %7, align 8, !tbaa !5
  %93 = getelementptr inbounds %struct.s_fparams, ptr %92, i32 0, i32 17
  %94 = load i32, ptr %93, align 8, !tbaa !32
  call void @set_descriptors(ptr noundef %78, i32 noundef %79, ptr noundef %80, i32 noundef %86, ptr noundef %89, i32 noundef %90, ptr noundef %91, i32 noundef %94)
  %95 = load ptr, ptr %16, align 8, !tbaa !5
  call void @my_free(ptr noundef %95)
  %96 = load ptr, ptr %14, align 8, !tbaa !5
  call void @my_free(ptr noundef %96)
  %97 = load ptr, ptr %9, align 8, !tbaa !5
  %98 = getelementptr inbounds %struct.node_pocket, ptr %97, i32 0, i32 0
  %99 = load ptr, ptr %98, align 8, !tbaa !33
  store ptr %99, ptr %9, align 8, !tbaa !5
  call void @llvm.lifetime.end.p0(i64 8, ptr %16) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %15) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %14) #3
  br label %31, !llvm.loop !34

100:                                              ; preds = %31
  %101 = load ptr, ptr %5, align 8, !tbaa !5
  call void @set_normalized_descriptors(ptr noundef %101)
  %102 = load ptr, ptr %5, align 8, !tbaa !5
  %103 = getelementptr inbounds %struct.c_lst_pockets, ptr %102, i32 0, i32 0
  %104 = load ptr, ptr %103, align 8, !tbaa !18
  store ptr %104, ptr %9, align 8, !tbaa !5
  br label %105

105:                                              ; preds = %108, %100
  %106 = load ptr, ptr %9, align 8, !tbaa !5
  %107 = icmp ne ptr %106, null
  br i1 %107, label %108, label %134

108:                                              ; preds = %105
  %109 = load ptr, ptr %9, align 8, !tbaa !5
  %110 = getelementptr inbounds %struct.node_pocket, ptr %109, i32 0, i32 2
  %111 = load ptr, ptr %110, align 8, !tbaa !19
  %112 = getelementptr inbounds %struct.s_pocket, ptr %111, i32 0, i32 0
  %113 = load ptr, ptr %112, align 8, !tbaa !21
  %114 = call float @score_pocket(ptr noundef %113)
  %115 = load ptr, ptr %9, align 8, !tbaa !5
  %116 = getelementptr inbounds %struct.node_pocket, ptr %115, i32 0, i32 2
  %117 = load ptr, ptr %116, align 8, !tbaa !19
  %118 = getelementptr inbounds %struct.s_pocket, ptr %117, i32 0, i32 2
  store float %114, ptr %118, align 8, !tbaa !35
  %119 = load ptr, ptr %9, align 8, !tbaa !5
  %120 = getelementptr inbounds %struct.node_pocket, ptr %119, i32 0, i32 2
  %121 = load ptr, ptr %120, align 8, !tbaa !19
  %122 = getelementptr inbounds %struct.s_pocket, ptr %121, i32 0, i32 0
  %123 = load ptr, ptr %122, align 8, !tbaa !21
  %124 = call float @drug_score_pocket(ptr noundef %123)
  %125 = load ptr, ptr %9, align 8, !tbaa !5
  %126 = getelementptr inbounds %struct.node_pocket, ptr %125, i32 0, i32 2
  %127 = load ptr, ptr %126, align 8, !tbaa !19
  %128 = getelementptr inbounds %struct.s_pocket, ptr %127, i32 0, i32 0
  %129 = load ptr, ptr %128, align 8, !tbaa !21
  %130 = getelementptr inbounds %struct.s_desc, ptr %129, i32 0, i32 33
  store float %124, ptr %130, align 4, !tbaa !36
  %131 = load ptr, ptr %9, align 8, !tbaa !5
  %132 = getelementptr inbounds %struct.node_pocket, ptr %131, i32 0, i32 0
  %133 = load ptr, ptr %132, align 8, !tbaa !33
  store ptr %133, ptr %9, align 8, !tbaa !5
  br label %105, !llvm.loop !38

134:                                              ; preds = %105
  br label %135

135:                                              ; preds = %134, %22, %4
  call void @llvm.lifetime.end.p0(i64 4, ptr %13) #3
  call void @llvm.lifetime.end.p0(i64 4, ptr %12) #3
  call void @llvm.lifetime.end.p0(i64 4, ptr %11) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %10) #3
  call void @llvm.lifetime.end.p0(i64 8, ptr %9) #3
  ret void
}

declare void @reset_desc(ptr noundef) #1

declare ptr @my_malloc(i64 noundef) #1

; Function Attrs: nounwind uwtable
declare dso_local ptr @get_pocket_contacted_atms(ptr noundef, ptr noundef) #2

declare void @set_descriptors(ptr noundef, i32 noundef, ptr noundef, i32 noundef, ptr noundef, i32 noundef, ptr noundef, i32 noundef) #1

; Function Attrs: nounwind uwtable
declare dso_local void @set_normalized_descriptors(ptr noundef) #2

declare float @score_pocket(ptr noundef) #1

declare float @drug_score_pocket(ptr noundef) #1

attributes #0 = { nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #1 = { "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #2 = { nounwind uwtable "min-legal-vector-width"="0" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #3 = { nounwind }

!llvm.module.flags = !{!0, !1, !2, !3}
!llvm.ident = !{!4}

!0 = !{i32 1, !"wchar_size", i32 4}
!1 = !{i32 8, !"PIC Level", i32 2}
!2 = !{i32 7, !"PIE Level", i32 2}
!3 = !{i32 7, !"uwtable", i32 2}
!4 = !{!"clang version 19.1.0 (git@github.com:llvm/llvm-project.git a4bf6cd7cfb1a1421ba92bca9d017b49936c55e4)"}
!5 = !{!6, !6, i64 0}
!6 = !{!"any pointer", !7, i64 0}
!7 = !{!"omnipotent char", !8, i64 0}
!8 = !{!"Simple C/C++ TBAA"}
!9 = !{!10, !11, i64 14092}
!10 = !{!"s_fparams", !7, i64 0, !7, i64 2000, !7, i64 4000, !7, i64 6000, !6, i64 14000, !6, i64 14008, !6, i64 14016, !11, i64 14024, !11, i64 14028, !6, i64 14032, !6, i64 14040, !6, i64 14048, !7, i64 14056, !7, i64 14057, !11, i64 14060, !11, i64 14064, !12, i64 14068, !11, i64 14072, !11, i64 14076, !11, i64 14080, !12, i64 14084, !11, i64 14088, !11, i64 14092, !11, i64 14096, !12, i64 14100, !13, i64 14104, !13, i64 14108, !13, i64 14112, !13, i64 14116, !13, i64 14120, !7, i64 14128, !12, i64 14288, !12, i64 14290, !7, i64 14296, !11, i64 14456, !7, i64 14460}
!11 = !{!"int", !7, i64 0}
!12 = !{!"short", !7, i64 0}
!13 = !{!"float", !7, i64 0}
!14 = !{!11, !11, i64 0}
!15 = !{!16, !17, i64 24}
!16 = !{!"c_lst_pockets", !6, i64 0, !6, i64 8, !6, i64 16, !17, i64 24, !6, i64 32}
!17 = !{!"long", !7, i64 0}
!18 = !{!16, !6, i64 0}
!19 = !{!20, !6, i64 16}
!20 = !{!"node_pocket", !6, i64 0, !6, i64 8, !6, i64 16}
!21 = !{!22, !6, i64 0}
!22 = !{!"s_pocket", !6, i64 0, !6, i64 8, !13, i64 16, !13, i64 20, !13, i64 24, !13, i64 28, !7, i64 32, !11, i64 44, !11, i64 48, !11, i64 52, !11, i64 56}
!23 = !{!22, !6, i64 8}
!24 = !{!25, !17, i64 24}
!25 = !{!"c_lst_vertices", !6, i64 0, !6, i64 8, !6, i64 16, !17, i64 24}
!26 = !{!25, !6, i64 0}
!27 = !{!28, !6, i64 16}
!28 = !{!"node_vertice", !6, i64 0, !6, i64 8, !6, i64 16}
!29 = !{!28, !6, i64 0}
!30 = distinct !{!30, !31}
!31 = !{!"llvm.loop.mustprogress"}
!32 = !{!10, !11, i64 14072}
!33 = !{!20, !6, i64 0}
!34 = distinct !{!34, !31}
!35 = !{!22, !13, i64 16}
!36 = !{!37, !13, i64 208}
!37 = !{!"s_desc", !13, i64 0, !13, i64 4, !13, i64 8, !13, i64 12, !13, i64 16, !13, i64 20, !13, i64 24, !13, i64 28, !13, i64 32, !13, i64 36, !13, i64 40, !13, i64 44, !13, i64 48, !13, i64 52, !13, i64 56, !13, i64 60, !13, i64 64, !13, i64 68, !13, i64 72, !13, i64 76, !13, i64 80, !13, i64 84, !13, i64 88, !13, i64 92, !13, i64 96, !13, i64 100, !13, i64 104, !11, i64 108, !7, i64 112, !11, i64 192, !11, i64 196, !11, i64 200, !13, i64 204, !13, i64 208, !11, i64 212, !11, i64 216, !11, i64 220, !11, i64 224, !11, i64 228, !7, i64 232, !7, i64 487, !7, i64 742}
!38 = distinct !{!38, !31}


; Optimized IR (opt -passes='default<O3>'):
target datalayout = "e-m:e-p270:32:32-p271:32:32-p272:64:64-i64:64-i128:128-f80:128-n8:16:32:64-S128"
target triple = "x86_64-unknown-linux-gnu"

; Function Attrs: mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.start.p0(i64 immarg, ptr nocapture) #0

; Function Attrs: mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.end.p0(i64 immarg, ptr nocapture) #0

declare void @my_free(ptr noundef) local_unnamed_addr #1

; Function Attrs: nounwind uwtable
declare dso_local void @set_pocket_contacted_lig_name(ptr noundef, ptr noundef) local_unnamed_addr #2

; Function Attrs: nounwind uwtable
define dso_local void @set_pockets_descriptors(ptr noundef %0, ptr nocapture noundef readnone %1, ptr nocapture noundef readonly %2, ptr noundef %3) local_unnamed_addr #2 {
  %5 = alloca i32, align 4
  %6 = getelementptr inbounds i8, ptr %2, i64 14092
  %7 = load i32, ptr %6, align 4, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 4, ptr nonnull %5) #3
  store i32 0, ptr %5, align 4, !tbaa !13
  %.not = icmp eq ptr %0, null
  br i1 %.not, label %.loopexit, label %8

8:                                                ; preds = %4
  %9 = getelementptr inbounds i8, ptr %0, i64 24
  %10 = load i64, ptr %9, align 8, !tbaa !14
  %.not40 = icmp eq i64 %10, 0
  br i1 %.not40, label %.loopexit, label %.preheader

.preheader:                                       ; preds = %8
  %.049 = load ptr, ptr %0, align 8, !tbaa !17
  %.not4150 = icmp eq ptr %.049, null
  br i1 %.not4150, label %._crit_edge53, label %.lr.ph52

.lr.ph52:                                         ; preds = %.preheader
  %.not44 = icmp eq ptr %3, null
  %11 = getelementptr inbounds i8, ptr %2, i64 14072
  br i1 %.not44, label %.lr.ph52.split.us, label %.lr.ph52.split

.lr.ph52.split.us:                                ; preds = %.lr.ph52, %._crit_edge.us
  %.051.us = phi ptr [ %.0.us, %._crit_edge.us ], [ %.049, %.lr.ph52 ]
  %12 = getelementptr inbounds i8, ptr %.051.us, i64 16
  %13 = load ptr, ptr %12, align 8, !tbaa !18
  %14 = load ptr, ptr %13, align 8, !tbaa !20
  call void @reset_desc(ptr noundef %14) #3
  %15 = getelementptr inbounds i8, ptr %13, i64 8
  %16 = load ptr, ptr %15, align 8, !tbaa !22
  %17 = getelementptr inbounds i8, ptr %16, i64 24
  %18 = load i64, ptr %17, align 8, !tbaa !23
  %19 = shl i64 %18, 3
  %20 = call ptr @my_malloc(i64 noundef %19) #3
  %21 = load ptr, ptr %15, align 8, !tbaa !22
  %.03645.us = load ptr, ptr %21, align 8, !tbaa !17
  %.not4346.us = icmp eq ptr %.03645.us, null
  br i1 %.not4346.us, label %._crit_edge.us, label %.lr.ph.us

.lr.ph.us:                                        ; preds = %.lr.ph52.split.us, %.lr.ph.us
  %indvars.iv61 = phi i64 [ %indvars.iv.next62, %.lr.ph.us ], [ 0, %.lr.ph52.split.us ]
  %.03648.us = phi ptr [ %.036.us, %.lr.ph.us ], [ %.03645.us, %.lr.ph52.split.us ]
  %22 = getelementptr inbounds i8, ptr %.03648.us, i64 16
  %23 = load ptr, ptr %22, align 8, !tbaa !25
  %24 = getelementptr inbounds ptr, ptr %20, i64 %indvars.iv61
  store ptr %23, ptr %24, align 8, !tbaa !17
  %indvars.iv.next62 = add nuw nsw i64 %indvars.iv61, 1
  %.036.us = load ptr, ptr %.03648.us, align 8, !tbaa !17
  %.not43.us = icmp eq ptr %.036.us, null
  br i1 %.not43.us, label %._crit_edge.us, label %.lr.ph.us, !llvm.loop !27

._crit_edge.us:                                   ; preds = %.lr.ph.us, %.lr.ph52.split.us
  %25 = call ptr @get_pocket_contacted_atms(ptr noundef nonnull %13, ptr noundef nonnull %5)
  %26 = load i32, ptr %5, align 4, !tbaa !13
  %27 = load ptr, ptr %15, align 8, !tbaa !22
  %28 = getelementptr inbounds i8, ptr %27, i64 24
  %29 = load i64, ptr %28, align 8, !tbaa !23
  %30 = trunc i64 %29 to i32
  %31 = load ptr, ptr %13, align 8, !tbaa !20
  %32 = load i32, ptr %11, align 8, !tbaa !29
  call void @set_descriptors(ptr noundef %25, i32 noundef %26, ptr noundef %20, i32 noundef %30, ptr noundef %31, i32 noundef %7, ptr noundef null, i32 noundef %32) #3
  call void @my_free(ptr noundef %25) #3
  call void @my_free(ptr noundef %20) #3
  %.0.us = load ptr, ptr %.051.us, align 8, !tbaa !17
  %.not41.us = icmp eq ptr %.0.us, null
  br i1 %.not41.us, label %._crit_edge53, label %.lr.ph52.split.us, !llvm.loop !30

.lr.ph52.split:                                   ; preds = %.lr.ph52, %._crit_edge
  %.051 = phi ptr [ %.0, %._crit_edge ], [ %.049, %.lr.ph52 ]
  %33 = getelementptr inbounds i8, ptr %.051, i64 16
  %34 = load ptr, ptr %33, align 8, !tbaa !18
  %35 = load ptr, ptr %34, align 8, !tbaa !20
  call void @reset_desc(ptr noundef %35) #3
  %36 = getelementptr inbounds i8, ptr %34, i64 8
  %37 = load ptr, ptr %36, align 8, !tbaa !22
  %38 = getelementptr inbounds i8, ptr %37, i64 24
  %39 = load i64, ptr %38, align 8, !tbaa !23
  %40 = shl i64 %39, 3
  %41 = call ptr @my_malloc(i64 noundef %40) #3
  %42 = load ptr, ptr %36, align 8, !tbaa !22
  %.03645 = load ptr, ptr %42, align 8, !tbaa !17
  %.not4346 = icmp eq ptr %.03645, null
  br i1 %.not4346, label %._crit_edge, label %.lr.ph

.lr.ph:                                           ; preds = %.lr.ph52.split, %.lr.ph
  %indvars.iv = phi i64 [ %indvars.iv.next, %.lr.ph ], [ 0, %.lr.ph52.split ]
  %.03648 = phi ptr [ %.036, %.lr.ph ], [ %.03645, %.lr.ph52.split ]
  %43 = getelementptr inbounds i8, ptr %.03648, i64 16
  %44 = load ptr, ptr %43, align 8, !tbaa !25
  %45 = getelementptr inbounds ptr, ptr %41, i64 %indvars.iv
  store ptr %44, ptr %45, align 8, !tbaa !17
  %indvars.iv.next = add nuw nsw i64 %indvars.iv, 1
  %.036 = load ptr, ptr %.03648, align 8, !tbaa !17
  %.not43 = icmp eq ptr %.036, null
  br i1 %.not43, label %._crit_edge, label %.lr.ph, !llvm.loop !27

._crit_edge:                                      ; preds = %.lr.ph, %.lr.ph52.split
  %46 = call ptr @get_pocket_contacted_atms(ptr noundef nonnull %34, ptr noundef nonnull %5)
  call void @set_pocket_contacted_lig_name(ptr noundef nonnull %34, ptr noundef nonnull %3)
  %47 = load i32, ptr %5, align 4, !tbaa !13
  %48 = load ptr, ptr %36, align 8, !tbaa !22
  %49 = getelementptr inbounds i8, ptr %48, i64 24
  %50 = load i64, ptr %49, align 8, !tbaa !23
  %51 = trunc i64 %50 to i32
  %52 = load ptr, ptr %34, align 8, !tbaa !20
  %53 = load i32, ptr %11, align 8, !tbaa !29
  call void @set_descriptors(ptr noundef %46, i32 noundef %47, ptr noundef %41, i32 noundef %51, ptr noundef %52, i32 noundef %7, ptr noundef nonnull %3, i32 noundef %53) #3
  call void @my_free(ptr noundef %46) #3
  call void @my_free(ptr noundef %41) #3
  %.0 = load ptr, ptr %.051, align 8, !tbaa !17
  %.not41 = icmp eq ptr %.0, null
  br i1 %.not41, label %._crit_edge53, label %.lr.ph52.split, !llvm.loop !30

._crit_edge53:                                    ; preds = %._crit_edge, %._crit_edge.us, %.preheader
  call void @set_normalized_descriptors(ptr noundef nonnull %0)
  %.154 = load ptr, ptr %0, align 8, !tbaa !17
  %.not4255 = icmp eq ptr %.154, null
  br i1 %.not4255, label %.loopexit, label %.lr.ph58

.lr.ph58:                                         ; preds = %._crit_edge53, %.lr.ph58
  %.156 = phi ptr [ %.1, %.lr.ph58 ], [ %.154, %._crit_edge53 ]
  %54 = getelementptr inbounds i8, ptr %.156, i64 16
  %55 = load ptr, ptr %54, align 8, !tbaa !18
  %56 = load ptr, ptr %55, align 8, !tbaa !20
  %57 = call float @score_pocket(ptr noundef %56) #3
  %58 = load ptr, ptr %54, align 8, !tbaa !18
  %59 = getelementptr inbounds i8, ptr %58, i64 16
  store float %57, ptr %59, align 8, !tbaa !31
  %60 = load ptr, ptr %58, align 8, !tbaa !20
  %61 = call float @drug_score_pocket(ptr noundef %60) #3
  %62 = load ptr, ptr %54, align 8, !tbaa !18
  %63 = load ptr, ptr %62, align 8, !tbaa !20
  %64 = getelementptr inbounds i8, ptr %63, i64 208
  store float %61, ptr %64, align 4, !tbaa !32
  %.1 = load ptr, ptr %.156, align 8, !tbaa !17
  %.not42 = icmp eq ptr %.1, null
  br i1 %.not42, label %.loopexit, label %.lr.ph58, !llvm.loop !34

.loopexit:                                        ; preds = %.lr.ph58, %._crit_edge53, %8, %4
  call void @llvm.lifetime.end.p0(i64 4, ptr nonnull %5) #3
  ret void
}

declare void @reset_desc(ptr noundef) local_unnamed_addr #1

declare ptr @my_malloc(i64 noundef) local_unnamed_addr #1

; Function Attrs: nounwind uwtable
declare dso_local ptr @get_pocket_contacted_atms(ptr noundef, ptr noundef) local_unnamed_addr #2

declare void @set_descriptors(ptr noundef, i32 noundef, ptr noundef, i32 noundef, ptr noundef, i32 noundef, ptr noundef, i32 noundef) local_unnamed_addr #1

; Function Attrs: nounwind uwtable
declare dso_local void @set_normalized_descriptors(ptr noundef) local_unnamed_addr #2

declare float @score_pocket(ptr noundef) local_unnamed_addr #1

declare float @drug_score_pocket(ptr noundef) local_unnamed_addr #1

attributes #0 = { mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #1 = { "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #2 = { nounwind uwtable "min-legal-vector-width"="0" "no-trapping-math"="true" "stack-protector-buffer-size"="8" "target-cpu"="x86-64" "target-features"="+cmov,+cx8,+fxsr,+mmx,+sse,+sse2,+x87" "tune-cpu"="generic" }
attributes #3 = { nounwind }

!llvm.module.flags = !{!0, !1, !2, !3}
!llvm.ident = !{!4}

!0 = !{i32 1, !"wchar_size", i32 4}
!1 = !{i32 8, !"PIC Level", i32 2}
!2 = !{i32 7, !"PIE Level", i32 2}
!3 = !{i32 7, !"uwtable", i32 2}
!4 = !{!"clang version 19.1.0 (git@github.com:llvm/llvm-project.git a4bf6cd7cfb1a1421ba92bca9d017b49936c55e4)"}
!5 = !{!6, !10, i64 14092}
!6 = !{!"s_fparams", !7, i64 0, !7, i64 2000, !7, i64 4000, !7, i64 6000, !9, i64 14000, !9, i64 14008, !9, i64 14016, !10, i64 14024, !10, i64 14028, !9, i64 14032, !9, i64 14040, !9, i64 14048, !7, i64 14056, !7, i64 14057, !10, i64 14060, !10, i64 14064, !11, i64 14068, !10, i64 14072, !10, i64 14076, !10, i64 14080, !11, i64 14084, !10, i64 14088, !10, i64 14092, !10, i64 14096, !11, i64 14100, !12, i64 14104, !12, i64 14108, !12, i64 14112, !12, i64 14116, !12, i64 14120, !7, i64 14128, !11, i64 14288, !11, i64 14290, !7, i64 14296, !10, i64 14456, !7, i64 14460}
!7 = !{!"omnipotent char", !8, i64 0}
!8 = !{!"Simple C/C++ TBAA"}
!9 = !{!"any pointer", !7, i64 0}
!10 = !{!"int", !7, i64 0}
!11 = !{!"short", !7, i64 0}
!12 = !{!"float", !7, i64 0}
!13 = !{!10, !10, i64 0}
!14 = !{!15, !16, i64 24}
!15 = !{!"c_lst_pockets", !9, i64 0, !9, i64 8, !9, i64 16, !16, i64 24, !9, i64 32}
!16 = !{!"long", !7, i64 0}
!17 = !{!9, !9, i64 0}
!18 = !{!19, !9, i64 16}
!19 = !{!"node_pocket", !9, i64 0, !9, i64 8, !9, i64 16}
!20 = !{!21, !9, i64 0}
!21 = !{!"s_pocket", !9, i64 0, !9, i64 8, !12, i64 16, !12, i64 20, !12, i64 24, !12, i64 28, !7, i64 32, !10, i64 44, !10, i64 48, !10, i64 52, !10, i64 56}
!22 = !{!21, !9, i64 8}
!23 = !{!24, !16, i64 24}
!24 = !{!"c_lst_vertices", !9, i64 0, !9, i64 8, !9, i64 16, !16, i64 24}
!25 = !{!26, !9, i64 16}
!26 = !{!"node_vertice", !9, i64 0, !9, i64 8, !9, i64 16}
!27 = distinct !{!27, !28}
!28 = !{!"llvm.loop.mustprogress"}
!29 = !{!6, !10, i64 14072}
!30 = distinct !{!30, !28}
!31 = !{!21, !12, i64 16}
!32 = !{!33, !12, i64 208}
!33 = !{!"s_desc", !12, i64 0, !12, i64 4, !12, i64 8, !12, i64 12, !12, i64 16, !12, i64 20, !12, i64 24, !12, i64 28, !12, i64 32, !12, i64 36, !12, i64 40, !12, i64 44, !12, i64 48, !12, i64 52, !12, i64 56, !12, i64 60, !12, i64 64, !12, i64 68, !12, i64 72, !12, i64 76, !12, i64 80, !12, i64 84, !12, i64 88, !12, i64 92, !12, i64 96, !12, i64 100, !12, i64 104, !10, i64 108, !7, i64 112, !10, i64 192, !10, i64 196, !10, i64 200, !12, i64 204, !12, i64 208, !10, i64 212, !10, i64 216, !10, i64 220, !10, i64 224, !10, i64 228, !7, i64 232, !7, i64 487, !7, i64 742}
!34 = distinct !{!34, !28}


; Effective O3 passes: EarlyCSEPass,GVNPass,GlobalOptPass,IndVarSimplifyPass,InferFunctionAttrsPass,InstCombinePass,JumpThreadingPass,LICMPass,LoopRotatePass,LoopSimplifyCFGPass,LoopSimplifyPass,LoopUnrollPass,PostOrderFunctionAttrsPass,SROAPass,SimplifyCFGPass