; LLVM IR from alexzheng42/sDMD :: src (CG)

; 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.CGGovStr = type { [2 x [16 x i8]], i32, i32, ptr, ptr }
%struct.ObstructionStr = type { i32, i32, ptr, ptr, ptr }
%struct.AtomStr = type { ptr, ptr }
%struct.PropertyStr = type { [8 x i8], [2 x [16 x i8]], [8 x i8], i32, i32, i32, double, double, [3 x double], %struct.AtomSeqStr, ptr, ptr }
%struct.AtomSeqStr = type { i32, i32, i32 }
%struct.DynamicStr = type { [4 x i32], [4 x double], [4 x double], %struct.HBStr, %struct.HBNeighborStr, %struct.InteractionEventStr }
%struct.HBStr = type { i32, i32, i8, i32 }
%struct.HBNeighborStr = type { [5 x i32], i32, i32 }
%struct.InteractionEventStr = type { i32, i64, i64, double, double, i32, i32 }
%struct.PepStr = type { i32, i32, i32, i32, double }
%struct.AAStr = type { [5 x i8], i32, i32, i32, i32, double }

@CG = external global %struct.CGGovStr, align 8
@.str = external hidden unnamed_addr constant [7 x i8], align 1
@aminoacid = external global ptr, align 8
@.str.3 = external hidden unnamed_addr constant [8 x i8], align 1
@.str.5 = external hidden unnamed_addr constant [59 x i8], align 1
@obstObj = external global %struct.ObstructionStr, align 8
@.str.39 = external hidden unnamed_addr constant [5 x i8], align 1
@.str.44 = external hidden unnamed_addr constant [6 x i8], align 1
@protein = external global ptr, align 8
@.str.45 = external hidden unnamed_addr constant [42 x i8], align 1
@.str.46 = external hidden unnamed_addr constant [45 x i8], align 1
@.str.47 = external hidden unnamed_addr constant [30 x i8], align 1

; Function Attrs: nounwind willreturn memory(read)
declare i32 @strcmp(ptr noundef, ptr noundef) #0

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.start.p0(i64 immarg, ptr nocapture) #1

; Function Attrs: nounwind
declare i32 @sprintf(ptr noundef, ptr noundef, ...) #2

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(argmem: readwrite)
declare void @llvm.lifetime.end.p0(i64 immarg, ptr nocapture) #1

declare i32 @printf(ptr noundef, ...) #3

; Function Attrs: noreturn nounwind
declare void @exit(i32 noundef) #4

; Function Attrs: nocallback nofree nounwind willreturn memory(argmem: write)
declare void @llvm.memset.p0.i64(ptr nocapture writeonly, i8, i64, i1 immarg) #5

; Function Attrs: nounwind
declare double @sqrt(double noundef) #2

; Function Attrs: nocallback nofree nosync nounwind speculatable willreturn memory(none)
declare double @llvm.fmuladd.f64(double, double, double) #6

; Function Attrs: nocallback nofree nosync nounwind willreturn memory(none)
declare i64 @llvm.expect.i64(i64, i64) #7

; Function Attrs: nounwind uwtable
define dso_local void @CGSurfaceEvent(ptr noundef %0, ptr noundef %1) #8 {
  %3 = alloca ptr, align 8
  %4 = alloca ptr, align 8
  %5 = alloca i32, align 4
  %6 = alloca [4 x double], align 16
  %7 = alloca double, align 8
  %8 = alloca double, align 8
  %9 = alloca [4 x double], align 16
  %10 = alloca [4 x double], align 16
  %11 = alloca double, align 8
  %12 = alloca double, align 8
  %13 = alloca double, align 8
  %14 = alloca [4 x double], align 16
  %15 = alloca [4 x double], align 16
  %16 = alloca [4 x double], align 16
  %17 = alloca [4 x double], align 16
  %18 = alloca ptr, align 8
  %19 = alloca i32, align 4
  %20 = alloca i32, align 4
  %21 = alloca i32, align 4
  %22 = alloca i32, align 4
  store ptr %0, ptr %3, align 8, !tbaa !5
  store ptr %1, ptr %4, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 4, ptr %5) #9
  store i32 0, ptr %5, align 4, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 32, ptr %6) #9
  call void @llvm.lifetime.start.p0(i64 8, ptr %7) #9
  call void @llvm.lifetime.start.p0(i64 8, ptr %8) #9
  call void @llvm.lifetime.start.p0(i64 32, ptr %9) #9
  call void @llvm.lifetime.start.p0(i64 32, ptr %10) #9
  call void @llvm.lifetime.start.p0(i64 8, ptr %11) #9
  call void @llvm.lifetime.start.p0(i64 8, ptr %12) #9
  call void @llvm.lifetime.start.p0(i64 8, ptr %13) #9
  %23 = load ptr, ptr %3, align 8, !tbaa !5
  %24 = getelementptr inbounds %struct.AtomStr, ptr %23, i32 0, i32 0
  %25 = load ptr, ptr %24, align 8, !tbaa !11
  %26 = getelementptr inbounds %struct.PropertyStr, ptr %25, i32 0, i32 7
  %27 = load double, ptr %26, align 8, !tbaa !13
  store double %27, ptr %13, align 8, !tbaa !17
  call void @llvm.lifetime.start.p0(i64 32, ptr %14) #9
  call void @llvm.memset.p0.i64(ptr align 16 %14, i8 0, i64 32, i1 false)
  call void @llvm.lifetime.start.p0(i64 32, ptr %15) #9
  call void @llvm.memset.p0.i64(ptr align 16 %15, i8 0, i64 32, i1 false)
  call void @llvm.lifetime.start.p0(i64 32, ptr %16) #9
  call void @llvm.memset.p0.i64(ptr align 16 %16, i8 0, i64 32, i1 false)
  call void @llvm.lifetime.start.p0(i64 32, ptr %17) #9
  call void @llvm.memset.p0.i64(ptr align 16 %17, i8 0, i64 32, i1 false)
  call void @llvm.lifetime.start.p0(i64 8, ptr %18) #9
  %28 = load ptr, ptr getelementptr inbounds (%struct.ObstructionStr, ptr @obstObj, i32 0, i32 4), align 8, !tbaa !18
  %29 = load ptr, ptr %3, align 8, !tbaa !5
  %30 = getelementptr inbounds %struct.AtomStr, ptr %29, i32 0, i32 1
  %31 = load ptr, ptr %30, align 8, !tbaa !20
  %32 = getelementptr inbounds %struct.DynamicStr, ptr %31, i32 0, i32 5
  %33 = getelementptr inbounds %struct.InteractionEventStr, ptr %32, i32 0, i32 0
  %34 = load i32, ptr %33, align 8, !tbaa !21
  %35 = sdiv i32 %34, -10
  %36 = sext i32 %35 to i64
  %37 = getelementptr inbounds %struct.AtomStr, ptr %28, i64 %36
  store ptr %37, ptr %18, align 8, !tbaa !5
  %38 = load ptr, ptr %3, align 8, !tbaa !5
  %39 = getelementptr inbounds %struct.AtomStr, ptr %38, i32 0, i32 0
  %40 = load ptr, ptr %39, align 8, !tbaa !11
  %41 = getelementptr inbounds %struct.PropertyStr, ptr %40, i32 0, i32 1
  %42 = getelementptr inbounds [2 x [16 x i8]], ptr %41, i64 0, i64 1
  %43 = getelementptr inbounds [16 x i8], ptr %42, i64 0, i64 0
  %44 = call i32 @strcmp(ptr noundef %43, ptr noundef @.str.39) #10
  %45 = icmp eq i32 %44, 0
  br i1 %45, label %46, label %85

46:                                               ; preds = %2
  %47 = load ptr, ptr %3, align 8, !tbaa !5
  %48 = getelementptr inbounds %struct.AtomStr, ptr %47, i32 0, i32 0
  %49 = load ptr, ptr %48, align 8, !tbaa !11
  %50 = getelementptr inbounds %struct.PropertyStr, ptr %49, i32 0, i32 1
  %51 = getelementptr inbounds [2 x [16 x i8]], ptr %50, i64 0, i64 1
  %52 = getelementptr inbounds [16 x i8], ptr %51, i64 0, i64 0
  %53 = call i32 (ptr, ptr, ...) @sprintf(ptr noundef %52, ptr noundef @.str.44) #9
  %54 = load ptr, ptr %3, align 8, !tbaa !5
  %55 = getelementptr inbounds %struct.AtomStr, ptr %54, i32 0, i32 0
  %56 = load ptr, ptr %55, align 8, !tbaa !11
  %57 = getelementptr inbounds %struct.PropertyStr, ptr %56, i32 0, i32 7
  store double 1.000000e+16, ptr %57, align 8, !tbaa !13
  %58 = load ptr, ptr %3, align 8, !tbaa !5
  %59 = getelementptr inbounds %struct.AtomStr, ptr %58, i32 0, i32 1
  %60 = load ptr, ptr %59, align 8, !tbaa !20
  %61 = getelementptr inbounds %struct.DynamicStr, ptr %60, i32 0, i32 5
  %62 = getelementptr inbounds %struct.InteractionEventStr, ptr %61, i32 0, i32 1
  %63 = load i64, ptr %62, align 8, !tbaa !27
  %64 = add nsw i64 %63, 1
  store i64 %64, ptr %62, align 8, !tbaa !27
  %65 = load ptr, ptr %3, align 8, !tbaa !5
  %66 = getelementptr inbounds %struct.AtomStr, ptr %65, i32 0, i32 1
  %67 = load ptr, ptr %66, align 8, !tbaa !20
  %68 = getelementptr inbounds %struct.DynamicStr, ptr %67, i32 0, i32 5
  %69 = getelementptr inbounds %struct.InteractionEventStr, ptr %68, i32 0, i32 3
  store double 1.000000e+08, ptr %69, align 8, !tbaa !28
  %70 = load ptr, ptr %3, align 8, !tbaa !5
  %71 = getelementptr inbounds %struct.AtomStr, ptr %70, i32 0, i32 1
  %72 = load ptr, ptr %71, align 8, !tbaa !20
  %73 = getelementptr inbounds %struct.DynamicStr, ptr %72, i32 0, i32 2
  %74 = getelementptr inbounds [4 x double], ptr %73, i64 0, i64 1
  store double 0.000000e+00, ptr %74, align 8, !tbaa !17
  %75 = load ptr, ptr %3, align 8, !tbaa !5
  %76 = getelementptr inbounds %struct.AtomStr, ptr %75, i32 0, i32 1
  %77 = load ptr, ptr %76, align 8, !tbaa !20
  %78 = getelementptr inbounds %struct.DynamicStr, ptr %77, i32 0, i32 2
  %79 = getelementptr inbounds [4 x double], ptr %78, i64 0, i64 2
  store double 0.000000e+00, ptr %79, align 8, !tbaa !17
  %80 = load ptr, ptr %3, align 8, !tbaa !5
  %81 = getelementptr inbounds %struct.AtomStr, ptr %80, i32 0, i32 1
  %82 = load ptr, ptr %81, align 8, !tbaa !20
  %83 = getelementptr inbounds %struct.DynamicStr, ptr %82, i32 0, i32 2
  %84 = getelementptr inbounds [4 x double], ptr %83, i64 0, i64 3
  store double 0.000000e+00, ptr %84, align 8, !tbaa !17
  store i32 1, ptr %19, align 4
  br label %479

85:                                               ; preds = %2
  call void @llvm.lifetime.start.p0(i64 4, ptr %20) #9
  %86 = load ptr, ptr %3, align 8, !tbaa !5
  %87 = getelementptr inbounds %struct.AtomStr, ptr %86, i32 0, i32 1
  %88 = load ptr, ptr %87, align 8, !tbaa !20
  %89 = getelementptr inbounds %struct.DynamicStr, ptr %88, i32 0, i32 5
  %90 = getelementptr inbounds %struct.InteractionEventStr, ptr %89, i32 0, i32 0
  %91 = load i32, ptr %90, align 8, !tbaa !21
  %92 = mul nsw i32 %91, -1
  %93 = srem i32 %92, 10
  store i32 %93, ptr %20, align 4, !tbaa !9
  %94 = load ptr, ptr %3, align 8, !tbaa !5
  %95 = getelementptr inbounds %struct.AtomStr, ptr %94, i32 0, i32 1
  %96 = load ptr, ptr %95, align 8, !tbaa !20
  %97 = getelementptr inbounds %struct.DynamicStr, ptr %96, i32 0, i32 1
  %98 = getelementptr inbounds [4 x double], ptr %97, i64 0, i64 0
  %99 = load double, ptr %98, align 8, !tbaa !17
  %100 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 0
  store double %99, ptr %100, align 16, !tbaa !17
  %101 = load ptr, ptr %3, align 8, !tbaa !5
  %102 = getelementptr inbounds %struct.AtomStr, ptr %101, i32 0, i32 1
  %103 = load ptr, ptr %102, align 8, !tbaa !20
  %104 = getelementptr inbounds %struct.DynamicStr, ptr %103, i32 0, i32 1
  %105 = getelementptr inbounds [4 x double], ptr %104, i64 0, i64 1
  %106 = load double, ptr %105, align 8, !tbaa !17
  %107 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 1
  store double %106, ptr %107, align 8, !tbaa !17
  %108 = load ptr, ptr %3, align 8, !tbaa !5
  %109 = getelementptr inbounds %struct.AtomStr, ptr %108, i32 0, i32 1
  %110 = load ptr, ptr %109, align 8, !tbaa !20
  %111 = getelementptr inbounds %struct.DynamicStr, ptr %110, i32 0, i32 1
  %112 = getelementptr inbounds [4 x double], ptr %111, i64 0, i64 2
  %113 = load double, ptr %112, align 8, !tbaa !17
  %114 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 2
  store double %113, ptr %114, align 16, !tbaa !17
  %115 = load ptr, ptr %3, align 8, !tbaa !5
  %116 = getelementptr inbounds %struct.AtomStr, ptr %115, i32 0, i32 1
  %117 = load ptr, ptr %116, align 8, !tbaa !20
  %118 = getelementptr inbounds %struct.DynamicStr, ptr %117, i32 0, i32 1
  %119 = getelementptr inbounds [4 x double], ptr %118, i64 0, i64 3
  %120 = load double, ptr %119, align 8, !tbaa !17
  %121 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 3
  store double %120, ptr %121, align 8, !tbaa !17
  %122 = load ptr, ptr %3, align 8, !tbaa !5
  %123 = getelementptr inbounds %struct.AtomStr, ptr %122, i32 0, i32 1
  %124 = load ptr, ptr %123, align 8, !tbaa !20
  %125 = getelementptr inbounds %struct.DynamicStr, ptr %124, i32 0, i32 2
  %126 = getelementptr inbounds [4 x double], ptr %125, i64 0, i64 0
  %127 = load double, ptr %126, align 8, !tbaa !17
  %128 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 0
  store double %127, ptr %128, align 16, !tbaa !17
  %129 = load ptr, ptr %3, align 8, !tbaa !5
  %130 = getelementptr inbounds %struct.AtomStr, ptr %129, i32 0, i32 1
  %131 = load ptr, ptr %130, align 8, !tbaa !20
  %132 = getelementptr inbounds %struct.DynamicStr, ptr %131, i32 0, i32 2
  %133 = getelementptr inbounds [4 x double], ptr %132, i64 0, i64 1
  %134 = load double, ptr %133, align 8, !tbaa !17
  %135 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 1
  store double %134, ptr %135, align 8, !tbaa !17
  %136 = load ptr, ptr %3, align 8, !tbaa !5
  %137 = getelementptr inbounds %struct.AtomStr, ptr %136, i32 0, i32 1
  %138 = load ptr, ptr %137, align 8, !tbaa !20
  %139 = getelementptr inbounds %struct.DynamicStr, ptr %138, i32 0, i32 2
  %140 = getelementptr inbounds [4 x double], ptr %139, i64 0, i64 2
  %141 = load double, ptr %140, align 8, !tbaa !17
  %142 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 2
  store double %141, ptr %142, align 16, !tbaa !17
  %143 = load ptr, ptr %3, align 8, !tbaa !5
  %144 = getelementptr inbounds %struct.AtomStr, ptr %143, i32 0, i32 1
  %145 = load ptr, ptr %144, align 8, !tbaa !20
  %146 = getelementptr inbounds %struct.DynamicStr, ptr %145, i32 0, i32 2
  %147 = getelementptr inbounds [4 x double], ptr %146, i64 0, i64 3
  %148 = load double, ptr %147, align 8, !tbaa !17
  %149 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 3
  store double %148, ptr %149, align 8, !tbaa !17
  %150 = load ptr, ptr %18, align 8, !tbaa !5
  %151 = getelementptr inbounds %struct.AtomStr, ptr %150, i32 0, i32 1
  %152 = load ptr, ptr %151, align 8, !tbaa !20
  %153 = getelementptr inbounds %struct.DynamicStr, ptr %152, i32 0, i32 1
  %154 = getelementptr inbounds [4 x double], ptr %153, i64 0, i64 0
  %155 = load double, ptr %154, align 8, !tbaa !17
  %156 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 0
  store double %155, ptr %156, align 16, !tbaa !17
  %157 = load ptr, ptr %18, align 8, !tbaa !5
  %158 = getelementptr inbounds %struct.AtomStr, ptr %157, i32 0, i32 1
  %159 = load ptr, ptr %158, align 8, !tbaa !20
  %160 = getelementptr inbounds %struct.DynamicStr, ptr %159, i32 0, i32 1
  %161 = getelementptr inbounds [4 x double], ptr %160, i64 0, i64 1
  %162 = load double, ptr %161, align 8, !tbaa !17
  %163 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 1
  store double %162, ptr %163, align 8, !tbaa !17
  %164 = load ptr, ptr %18, align 8, !tbaa !5
  %165 = getelementptr inbounds %struct.AtomStr, ptr %164, i32 0, i32 1
  %166 = load ptr, ptr %165, align 8, !tbaa !20
  %167 = getelementptr inbounds %struct.DynamicStr, ptr %166, i32 0, i32 1
  %168 = getelementptr inbounds [4 x double], ptr %167, i64 0, i64 2
  %169 = load double, ptr %168, align 8, !tbaa !17
  %170 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 2
  store double %169, ptr %170, align 16, !tbaa !17
  %171 = load ptr, ptr %18, align 8, !tbaa !5
  %172 = getelementptr inbounds %struct.AtomStr, ptr %171, i32 0, i32 1
  %173 = load ptr, ptr %172, align 8, !tbaa !20
  %174 = getelementptr inbounds %struct.DynamicStr, ptr %173, i32 0, i32 1
  %175 = getelementptr inbounds [4 x double], ptr %174, i64 0, i64 3
  %176 = load double, ptr %175, align 8, !tbaa !17
  %177 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 3
  store double %176, ptr %177, align 8, !tbaa !17
  %178 = load ptr, ptr %18, align 8, !tbaa !5
  %179 = getelementptr inbounds %struct.AtomStr, ptr %178, i32 0, i32 1
  %180 = load ptr, ptr %179, align 8, !tbaa !20
  %181 = getelementptr inbounds %struct.DynamicStr, ptr %180, i32 0, i32 2
  %182 = getelementptr inbounds [4 x double], ptr %181, i64 0, i64 0
  %183 = load double, ptr %182, align 8, !tbaa !17
  %184 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 0
  store double %183, ptr %184, align 16, !tbaa !17
  %185 = load ptr, ptr %18, align 8, !tbaa !5
  %186 = getelementptr inbounds %struct.AtomStr, ptr %185, i32 0, i32 1
  %187 = load ptr, ptr %186, align 8, !tbaa !20
  %188 = getelementptr inbounds %struct.DynamicStr, ptr %187, i32 0, i32 2
  %189 = getelementptr inbounds [4 x double], ptr %188, i64 0, i64 1
  %190 = load double, ptr %189, align 8, !tbaa !17
  %191 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 1
  store double %190, ptr %191, align 8, !tbaa !17
  %192 = load ptr, ptr %18, align 8, !tbaa !5
  %193 = getelementptr inbounds %struct.AtomStr, ptr %192, i32 0, i32 1
  %194 = load ptr, ptr %193, align 8, !tbaa !20
  %195 = getelementptr inbounds %struct.DynamicStr, ptr %194, i32 0, i32 2
  %196 = getelementptr inbounds [4 x double], ptr %195, i64 0, i64 2
  %197 = load double, ptr %196, align 8, !tbaa !17
  %198 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 2
  store double %197, ptr %198, align 16, !tbaa !17
  %199 = load ptr, ptr %18, align 8, !tbaa !5
  %200 = getelementptr inbounds %struct.AtomStr, ptr %199, i32 0, i32 1
  %201 = load ptr, ptr %200, align 8, !tbaa !20
  %202 = getelementptr inbounds %struct.DynamicStr, ptr %201, i32 0, i32 2
  %203 = getelementptr inbounds [4 x double], ptr %202, i64 0, i64 3
  %204 = load double, ptr %203, align 8, !tbaa !17
  %205 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 3
  store double %204, ptr %205, align 8, !tbaa !17
  call void @llvm.lifetime.start.p0(i64 4, ptr %21) #9
  store i32 1, ptr %21, align 4, !tbaa !9
  br label %206

206:                                              ; preds = %228, %85
  %207 = load i32, ptr %21, align 4, !tbaa !9
  %208 = icmp sle i32 %207, 3
  br i1 %208, label %210, label %209

209:                                              ; preds = %206
  store i32 2, ptr %19, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %21) #9
  br label %231

210:                                              ; preds = %206
  %211 = load i32, ptr %20, align 4, !tbaa !9
  %212 = load i32, ptr %21, align 4, !tbaa !9
  %213 = icmp ne i32 %211, %212
  br i1 %213, label %214, label %227

214:                                              ; preds = %210
  %215 = load i32, ptr %21, align 4, !tbaa !9
  %216 = sext i32 %215 to i64
  %217 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 %216
  store double 0.000000e+00, ptr %217, align 8, !tbaa !17
  %218 = load i32, ptr %21, align 4, !tbaa !9
  %219 = sext i32 %218 to i64
  %220 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 %219
  store double 0.000000e+00, ptr %220, align 8, !tbaa !17
  %221 = load i32, ptr %21, align 4, !tbaa !9
  %222 = sext i32 %221 to i64
  %223 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 %222
  store double 0.000000e+00, ptr %223, align 8, !tbaa !17
  %224 = load i32, ptr %21, align 4, !tbaa !9
  %225 = sext i32 %224 to i64
  %226 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 %225
  store double 0.000000e+00, ptr %226, align 8, !tbaa !17
  br label %227

227:                                              ; preds = %214, %210
  br label %228

228:                                              ; preds = %227
  %229 = load i32, ptr %21, align 4, !tbaa !9
  %230 = add nsw i32 %229, 1
  store i32 %230, ptr %21, align 4, !tbaa !9
  br label %206, !llvm.loop !29

231:                                              ; preds = %209
  %232 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 1
  %233 = load double, ptr %232, align 8, !tbaa !17
  %234 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 1
  %235 = load double, ptr %234, align 8, !tbaa !17
  %236 = fsub double %233, %235
  %237 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 1
  store double %236, ptr %237, align 8, !tbaa !17
  %238 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 2
  %239 = load double, ptr %238, align 16, !tbaa !17
  %240 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 2
  %241 = load double, ptr %240, align 16, !tbaa !17
  %242 = fsub double %239, %241
  %243 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 2
  store double %242, ptr %243, align 16, !tbaa !17
  %244 = getelementptr inbounds [4 x double], ptr %16, i64 0, i64 3
  %245 = load double, ptr %244, align 8, !tbaa !17
  %246 = getelementptr inbounds [4 x double], ptr %17, i64 0, i64 3
  %247 = load double, ptr %246, align 8, !tbaa !17
  %248 = fsub double %245, %247
  %249 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 3
  store double %248, ptr %249, align 8, !tbaa !17
  %250 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 1
  %251 = load double, ptr %250, align 8, !tbaa !17
  %252 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 1
  %253 = load double, ptr %252, align 8, !tbaa !17
  %254 = fsub double %251, %253
  %255 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 1
  store double %254, ptr %255, align 8, !tbaa !17
  %256 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 2
  %257 = load double, ptr %256, align 16, !tbaa !17
  %258 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 2
  %259 = load double, ptr %258, align 16, !tbaa !17
  %260 = fsub double %257, %259
  %261 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 2
  store double %260, ptr %261, align 16, !tbaa !17
  %262 = getelementptr inbounds [4 x double], ptr %14, i64 0, i64 3
  %263 = load double, ptr %262, align 8, !tbaa !17
  %264 = getelementptr inbounds [4 x double], ptr %15, i64 0, i64 3
  %265 = load double, ptr %264, align 8, !tbaa !17
  %266 = fsub double %263, %265
  %267 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 3
  store double %266, ptr %267, align 8, !tbaa !17
  %268 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 1
  %269 = load double, ptr %268, align 8, !tbaa !17
  %270 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 1
  %271 = load double, ptr %270, align 8, !tbaa !17
  %272 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 2
  %273 = load double, ptr %272, align 16, !tbaa !17
  %274 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 2
  %275 = load double, ptr %274, align 16, !tbaa !17
  %276 = fmul double %273, %275
  %277 = call double @llvm.fmuladd.f64(double %269, double %271, double %276)
  %278 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 3
  %279 = load double, ptr %278, align 8, !tbaa !17
  %280 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 3
  %281 = load double, ptr %280, align 8, !tbaa !17
  %282 = call double @llvm.fmuladd.f64(double %279, double %281, double %277)
  store double %282, ptr %8, align 8, !tbaa !17
  %283 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 1
  %284 = load double, ptr %283, align 8, !tbaa !17
  %285 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 1
  %286 = load double, ptr %285, align 8, !tbaa !17
  %287 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 2
  %288 = load double, ptr %287, align 16, !tbaa !17
  %289 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 2
  %290 = load double, ptr %289, align 16, !tbaa !17
  %291 = fmul double %288, %290
  %292 = call double @llvm.fmuladd.f64(double %284, double %286, double %291)
  %293 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 3
  %294 = load double, ptr %293, align 8, !tbaa !17
  %295 = getelementptr inbounds [4 x double], ptr %6, i64 0, i64 3
  %296 = load double, ptr %295, align 8, !tbaa !17
  %297 = call double @llvm.fmuladd.f64(double %294, double %296, double %292)
  store double %297, ptr %7, align 8, !tbaa !17
  %298 = call i32 @strcmp(ptr noundef getelementptr inbounds ([2 x [16 x i8]], ptr @CG, i64 0, i64 1), ptr noundef @.str.3) #10
  %299 = icmp eq i32 %298, 0
  br i1 %299, label %300, label %339

300:                                              ; preds = %231
  call void @llvm.lifetime.start.p0(i64 4, ptr %22) #9
  %301 = load ptr, ptr @protein, align 8, !tbaa !5
  %302 = load ptr, ptr %3, align 8, !tbaa !5
  %303 = getelementptr inbounds %struct.AtomStr, ptr %302, i32 0, i32 0
  %304 = load ptr, ptr %303, align 8, !tbaa !11
  %305 = getelementptr inbounds %struct.PropertyStr, ptr %304, i32 0, i32 9
  %306 = getelementptr inbounds %struct.AtomSeqStr, ptr %305, i32 0, i32 1
  %307 = load i32, ptr %306, align 4, !tbaa !31
  %308 = sub nsw i32 %307, 1
  %309 = sext i32 %308 to i64
  %310 = getelementptr inbounds %struct.PepStr, ptr %301, i64 %309
  %311 = getelementptr inbounds %struct.PepStr, ptr %310, i32 0, i32 3
  %312 = load i32, ptr %311, align 4, !tbaa !32
  %313 = load ptr, ptr %3, align 8, !tbaa !5
  %314 = getelementptr inbounds %struct.AtomStr, ptr %313, i32 0, i32 0
  %315 = load ptr, ptr %314, align 8, !tbaa !11
  %316 = getelementptr inbounds %struct.PropertyStr, ptr %315, i32 0, i32 9
  %317 = getelementptr inbounds %struct.AtomSeqStr, ptr %316, i32 0, i32 2
  %318 = load i32, ptr %317, align 8, !tbaa !34
  %319 = add nsw i32 %312, %318
  store i32 %319, ptr %22, align 4, !tbaa !9
  %320 = load ptr, ptr %3, align 8, !tbaa !5
  %321 = getelementptr inbounds %struct.AtomStr, ptr %320, i32 0, i32 1
  %322 = load ptr, ptr %321, align 8, !tbaa !20
  %323 = getelementptr inbounds %struct.DynamicStr, ptr %322, i32 0, i32 5
  %324 = getelementptr inbounds %struct.InteractionEventStr, ptr %323, i32 0, i32 4
  %325 = load double, ptr %324, align 8, !tbaa !35
  %326 = load ptr, ptr @aminoacid, align 8, !tbaa !5
  %327 = load i32, ptr %22, align 4, !tbaa !9
  %328 = sext i32 %327 to i64
  %329 = getelementptr inbounds %struct.AAStr, ptr %326, i64 %328
  %330 = getelementptr inbounds %struct.AAStr, ptr %329, i32 0, i32 5
  %331 = load double, ptr %330, align 8, !tbaa !36
  %332 = fdiv double %325, %331
  %333 = load ptr, ptr %3, align 8, !tbaa !5
  %334 = getelementptr inbounds %struct.AtomStr, ptr %333, i32 0, i32 0
  %335 = load ptr, ptr %334, align 8, !tbaa !11
  %336 = getelementptr inbounds %struct.PropertyStr, ptr %335, i32 0, i32 7
  %337 = load double, ptr %336, align 8, !tbaa !13
  %338 = fmul double %332, %337
  store double %338, ptr %12, align 8, !tbaa !17
  call void @llvm.lifetime.end.p0(i64 4, ptr %22) #9
  br label %352

339:                                              ; preds = %231
  %340 = call i32 @strcmp(ptr noundef getelementptr inbounds ([2 x [16 x i8]], ptr @CG, i64 0, i64 1), ptr noundef @.str) #10
  %341 = icmp eq i32 %340, 0
  br i1 %341, label %342, label %349

342:                                              ; preds = %339
  %343 = load ptr, ptr %3, align 8, !tbaa !5
  %344 = getelementptr inbounds %struct.AtomStr, ptr %343, i32 0, i32 1
  %345 = load ptr, ptr %344, align 8, !tbaa !20
  %346 = getelementptr inbounds %struct.DynamicStr, ptr %345, i32 0, i32 5
  %347 = getelementptr inbounds %struct.InteractionEventStr, ptr %346, i32 0, i32 4
  %348 = load double, ptr %347, align 8, !tbaa !35
  store double %348, ptr %12, align 8, !tbaa !17
  br label %351

349:                                              ; preds = %339
  %350 = call i32 (ptr, ...) @printf(ptr noundef @.str.45, ptr noundef @.str.5, i32 noundef 696)
  call void @exit(i32 noundef 1) #11
  unreachable

351:                                              ; preds = %342
  br label %352

352:                                              ; preds = %351, %300
  %353 = load ptr, ptr %3, align 8, !tbaa !5
  %354 = getelementptr inbounds %struct.AtomStr, ptr %353, i32 0, i32 1
  %355 = load ptr, ptr %354, align 8, !tbaa !20
  %356 = getelementptr inbounds %struct.DynamicStr, ptr %355, i32 0, i32 5
  %357 = getelementptr inbounds %struct.InteractionEventStr, ptr %356, i32 0, i32 6
  %358 = load i32, ptr %357, align 4, !tbaa !38
  switch i32 %358, label %390 [
    i32 0, label %359
    i32 4, label %360
    i32 5, label %375
  ]

359:                                              ; preds = %352
  store i32 1, ptr %5, align 4, !tbaa !9
  store double 0.000000e+00, ptr %12, align 8, !tbaa !17
  br label %392

360:                                              ; preds = %352
  %361 = load double, ptr %7, align 8, !tbaa !17
  %362 = load double, ptr %7, align 8, !tbaa !17
  %363 = load double, ptr %8, align 8, !tbaa !17
  %364 = fmul double 2.000000e+00, %363
  %365 = load double, ptr %12, align 8, !tbaa !17
  %366 = fmul double %364, %365
  %367 = load double, ptr %13, align 8, !tbaa !17
  %368 = fdiv double %366, %367
  %369 = fneg double %368
  %370 = call double @llvm.fmuladd.f64(double %361, double %362, double %369)
  %371 = fcmp ole double %370, 0.000000e+00
  br i1 %371, label %372, label %373

372:                                              ; preds = %360
  store double 0.000000e+00, ptr %12, align 8, !tbaa !17
  store i32 1, ptr %5, align 4, !tbaa !9
  br label %374

373:                                              ; preds = %360
  store i32 -1, ptr %5, align 4, !tbaa !9
  br label %374

374:                                              ; preds = %373, %372
  br label %392

375:                                              ; preds = %352
  %376 = load double, ptr %7, align 8, !tbaa !17
  %377 = load double, ptr %7, align 8, !tbaa !17
  %378 = load double, ptr %8, align 8, !tbaa !17
  %379 = fmul double 2.000000e+00, %378
  %380 = load double, ptr %12, align 8, !tbaa !17
  %381 = fmul double %379, %380
  %382 = load double, ptr %13, align 8, !tbaa !17
  %383 = fdiv double %381, %382
  %384 = fneg double %383
  %385 = call double @llvm.fmuladd.f64(double %376, double %377, double %384)
  %386 = fcmp ole double %385, 0.000000e+00
  br i1 %386, label %387, label %388

387:                                              ; preds = %375
  store double 0.000000e+00, ptr %12, align 8, !tbaa !17
  store i32 -1, ptr %5, align 4, !tbaa !9
  br label %389

388:                                              ; preds = %375
  store i32 1, ptr %5, align 4, !tbaa !9
  br label %389

389:                                              ; preds = %388, %387
  br label %392

390:                                              ; preds = %352
  %391 = call i32 (ptr, ...) @printf(ptr noundef @.str.46, ptr noundef @.str.5, i32 noundef 726)
  call void @exit(i32 noundef 1) #11
  unreachable

392:                                              ; preds = %389, %374, %359
  %393 = load double, ptr %7, align 8, !tbaa !17
  %394 = load i32, ptr %5, align 4, !tbaa !9
  %395 = sitofp i32 %394 to double
  %396 = load double, ptr %7, align 8, !tbaa !17
  %397 = load double, ptr %7, align 8, !tbaa !17
  %398 = load double, ptr %8, align 8, !tbaa !17
  %399 = fmul double 2.000000e+00, %398
  %400 = load double, ptr %12, align 8, !tbaa !17
  %401 = fmul double %399, %400
  %402 = load double, ptr %13, align 8, !tbaa !17
  %403 = fdiv double %401, %402
  %404 = fneg double %403
  %405 = call double @llvm.fmuladd.f64(double %396, double %397, double %404)
  %406 = call double @sqrt(double noundef %405) #9
  %407 = fmul double %395, %406
  %408 = call double @llvm.fmuladd.f64(double -1.000000e+00, double %393, double %407)
  %409 = load double, ptr %8, align 8, !tbaa !17
  %410 = fdiv double %408, %409
  store double %410, ptr %11, align 8, !tbaa !17
  %411 = load double, ptr %11, align 8, !tbaa !17
  %412 = call i1 @llvm.is.fpclass.f64(double %411, i32 3)
  %413 = xor i1 %412, true
  %414 = xor i1 %413, true
  %415 = zext i1 %414 to i32
  %416 = sext i32 %415 to i64
  %417 = call i64 @llvm.expect.i64(i64 %416, i64 0)
  %418 = icmp ne i64 %417, 0
  br i1 %418, label %419, label %421

419:                                              ; preds = %392
  %420 = call i32 (ptr, ...) @printf(ptr noundef @.str.47, ptr noundef @.str.5, i32 noundef 734)
  call void @exit(i32 noundef 1) #11
  unreachable

421:                                              ; preds = %392
  %422 = load double, ptr %11, align 8, !tbaa !17
  %423 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 1
  %424 = load double, ptr %423, align 8, !tbaa !17
  %425 = fmul double %422, %424
  %426 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 1
  store double %425, ptr %426, align 8, !tbaa !17
  %427 = load double, ptr %11, align 8, !tbaa !17
  %428 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 2
  %429 = load double, ptr %428, align 16, !tbaa !17
  %430 = fmul double %427, %429
  %431 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 2
  store double %430, ptr %431, align 16, !tbaa !17
  %432 = load double, ptr %11, align 8, !tbaa !17
  %433 = getelementptr inbounds [4 x double], ptr %9, i64 0, i64 3
  %434 = load double, ptr %433, align 8, !tbaa !17
  %435 = fmul double %432, %434
  %436 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 3
  store double %435, ptr %436, align 8, !tbaa !17
  %437 = load ptr, ptr %3, align 8, !tbaa !5
  %438 = getelementptr inbounds %struct.AtomStr, ptr %437, i32 0, i32 1
  %439 = load ptr, ptr %438, align 8, !tbaa !20
  %440 = getelementptr inbounds %struct.DynamicStr, ptr %439, i32 0, i32 2
  %441 = getelementptr inbounds [4 x double], ptr %440, i64 0, i64 1
  %442 = load double, ptr %441, align 8, !tbaa !17
  %443 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 1
  %444 = load double, ptr %443, align 8, !tbaa !17
  %445 = fadd double %442, %444
  %446 = load ptr, ptr %3, align 8, !tbaa !5
  %447 = getelementptr inbounds %struct.AtomStr, ptr %446, i32 0, i32 1
  %448 = load ptr, ptr %447, align 8, !tbaa !20
  %449 = getelementptr inbounds %struct.DynamicStr, ptr %448, i32 0, i32 2
  %450 = getelementptr inbounds [4 x double], ptr %449, i64 0, i64 1
  store double %445, ptr %450, align 8, !tbaa !17
  %451 = load ptr, ptr %3, align 8, !tbaa !5
  %452 = getelementptr inbounds %struct.AtomStr, ptr %451, i32 0, i32 1
  %453 = load ptr, ptr %452, align 8, !tbaa !20
  %454 = getelementptr inbounds %struct.DynamicStr, ptr %453, i32 0, i32 2
  %455 = getelementptr inbounds [4 x double], ptr %454, i64 0, i64 2
  %456 = load double, ptr %455, align 8, !tbaa !17
  %457 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 2
  %458 = load double, ptr %457, align 16, !tbaa !17
  %459 = fadd double %456, %458
  %460 = load ptr, ptr %3, align 8, !tbaa !5
  %461 = getelementptr inbounds %struct.AtomStr, ptr %460, i32 0, i32 1
  %462 = load ptr, ptr %461, align 8, !tbaa !20
  %463 = getelementptr inbounds %struct.DynamicStr, ptr %462, i32 0, i32 2
  %464 = getelementptr inbounds [4 x double], ptr %463, i64 0, i64 2
  store double %459, ptr %464, align 8, !tbaa !17
  %465 = load ptr, ptr %3, align 8, !tbaa !5
  %466 = getelementptr inbounds %struct.AtomStr, ptr %465, i32 0, i32 1
  %467 = load ptr, ptr %466, align 8, !tbaa !20
  %468 = getelementptr inbounds %struct.DynamicStr, ptr %467, i32 0, i32 2
  %469 = getelementptr inbounds [4 x double], ptr %468, i64 0, i64 3
  %470 = load double, ptr %469, align 8, !tbaa !17
  %471 = getelementptr inbounds [4 x double], ptr %10, i64 0, i64 3
  %472 = load double, ptr %471, align 8, !tbaa !17
  %473 = fadd double %470, %472
  %474 = load ptr, ptr %3, align 8, !tbaa !5
  %475 = getelementptr inbounds %struct.AtomStr, ptr %474, i32 0, i32 1
  %476 = load ptr, ptr %475, align 8, !tbaa !20
  %477 = getelementptr inbounds %struct.DynamicStr, ptr %476, i32 0, i32 2
  %478 = getelementptr inbounds [4 x double], ptr %477, i64 0, i64 3
  store double %473, ptr %478, align 8, !tbaa !17
  store i32 1, ptr %19, align 4
  call void @llvm.lifetime.end.p0(i64 4, ptr %20) #9
  br label %479

479:                                              ; preds = %421, %46
  call void @llvm.lifetime.end.p0(i64 8, ptr %18) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %17) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %16) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %15) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %14) #9
  call void @llvm.lifetime.end.p0(i64 8, ptr %13) #9
  call void @llvm.lifetime.end.p0(i64 8, ptr %12) #9
  call void @llvm.lifetime.end.p0(i64 8, ptr %11) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %10) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %9) #9
  call void @llvm.lifetime.end.p0(i64 8, ptr %8) #9
  call void @llvm.lifetime.end.p0(i64 8, ptr %7) #9
  call void @llvm.lifetime.end.p0(i64 32, ptr %6) #9
  call void @llvm.lifetime.end.p0(i64 4, ptr %5) #9
  ret void
}

; Function Attrs: nocallback nofree nosync nounwind speculatable willreturn memory(none)
declare i1 @llvm.is.fpclass.f64(double, i32 immarg) #6

attributes #0 = { nounwind willreturn memory(read) "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 #1 = { nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #2 = { nounwind "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 = { "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 #4 = { noreturn nounwind "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 #5 = { nocallback nofree nounwind willreturn memory(argmem: write) }
attributes #6 = { nocallback nofree nosync nounwind speculatable willreturn memory(none) }
attributes #7 = { nocallback nofree nosync nounwind willreturn memory(none) }
attributes #8 = { 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 #9 = { nounwind }
attributes #10 = { nounwind willreturn memory(read) }
attributes #11 = { noreturn 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, !10, i64 0}
!10 = !{!"int", !7, i64 0}
!11 = !{!12, !6, i64 0}
!12 = !{!"AtomStr", !6, i64 0, !6, i64 8}
!13 = !{!14, !15, i64 72}
!14 = !{!"PropertyStr", !7, i64 0, !7, i64 8, !7, i64 40, !10, i64 48, !10, i64 52, !10, i64 56, !15, i64 64, !15, i64 72, !7, i64 80, !16, i64 104, !6, i64 120, !6, i64 128}
!15 = !{!"double", !7, i64 0}
!16 = !{!"AtomSeqStr", !10, i64 0, !10, i64 4, !10, i64 8}
!17 = !{!15, !15, i64 0}
!18 = !{!19, !6, i64 24}
!19 = !{!"ObstructionStr", !10, i64 0, !10, i64 4, !6, i64 8, !6, i64 16, !6, i64 24}
!20 = !{!12, !6, i64 8}
!21 = !{!22, !10, i64 128}
!22 = !{!"DynamicStr", !7, i64 0, !7, i64 16, !7, i64 48, !23, i64 80, !24, i64 96, !25, i64 128}
!23 = !{!"HBStr", !10, i64 0, !10, i64 4, !7, i64 8, !10, i64 12}
!24 = !{!"HBNeighborStr", !7, i64 0, !10, i64 20, !10, i64 24}
!25 = !{!"InteractionEventStr", !10, i64 0, !26, i64 8, !26, i64 16, !15, i64 24, !15, i64 32, !10, i64 40, !10, i64 44}
!26 = !{!"long", !7, i64 0}
!27 = !{!22, !26, i64 136}
!28 = !{!22, !15, i64 152}
!29 = distinct !{!29, !30}
!30 = !{!"llvm.loop.mustprogress"}
!31 = !{!14, !10, i64 108}
!32 = !{!33, !10, i64 12}
!33 = !{!"PepStr", !10, i64 0, !10, i64 4, !10, i64 8, !10, i64 12, !15, i64 16}
!34 = !{!14, !10, i64 112}
!35 = !{!22, !15, i64 160}
!36 = !{!37, !15, i64 24}
!37 = !{!"AAStr", !7, i64 0, !10, i64 8, !10, i64 12, !10, i64 16, !10, i64 20, !15, i64 24}
!38 = !{!22, !10, i64 172}


; 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"

%struct.CGGovStr = type { [2 x [16 x i8]], i32, i32, ptr, ptr }
%struct.ObstructionStr = type { i32, i32, ptr, ptr, ptr }
%struct.AtomStr = type { ptr, ptr }
%struct.PepStr = type { i32, i32, i32, i32, double }
%struct.AAStr = type { [5 x i8], i32, i32, i32, i32, double }

@CG = external global %struct.CGGovStr, align 8
@.str = external hidden unnamed_addr constant [7 x i8], align 1
@aminoacid = external local_unnamed_addr global ptr, align 8
@.str.3 = external hidden unnamed_addr constant [8 x i8], align 1
@.str.5 = external hidden unnamed_addr constant [59 x i8], align 1
@obstObj = external local_unnamed_addr global %struct.ObstructionStr, align 8
@.str.39 = external hidden unnamed_addr constant [5 x i8], align 1
@.str.44 = external hidden unnamed_addr constant [6 x i8], align 1
@protein = external local_unnamed_addr global ptr, align 8
@.str.45 = external hidden unnamed_addr constant [42 x i8], align 1
@.str.46 = external hidden unnamed_addr constant [45 x i8], align 1
@.str.47 = external hidden unnamed_addr constant [30 x i8], align 1

; Function Attrs: mustprogress nofree nounwind willreturn memory(argmem: read)
declare i32 @strcmp(ptr nocapture noundef, ptr nocapture noundef) local_unnamed_addr #0

; Function Attrs: nofree nounwind
declare noundef i32 @sprintf(ptr noalias nocapture noundef writeonly, ptr nocapture noundef readonly, ...) local_unnamed_addr #1

; Function Attrs: nofree nounwind
declare noundef i32 @printf(ptr nocapture noundef readonly, ...) local_unnamed_addr #1

; Function Attrs: noreturn nounwind
declare void @exit(i32 noundef) local_unnamed_addr #2

; Function Attrs: mustprogress nocallback nofree nounwind willreturn memory(argmem: write)
declare void @llvm.memset.p0.i64(ptr nocapture writeonly, i8, i64, i1 immarg) #3

; Function Attrs: mustprogress nofree nounwind willreturn memory(write)
declare double @sqrt(double noundef) local_unnamed_addr #4

; Function Attrs: mustprogress nocallback nofree nosync nounwind speculatable willreturn memory(none)
declare double @llvm.fmuladd.f64(double, double, double) #5

; Function Attrs: nounwind uwtable
define dso_local void @CGSurfaceEvent(ptr nocapture noundef readonly %0, ptr nocapture noundef readnone %1) local_unnamed_addr #6 {
  %3 = load ptr, ptr %0, align 8, !tbaa !5
  %4 = getelementptr inbounds i8, ptr %3, i64 72
  %5 = load double, ptr %4, align 8, !tbaa !10
  %6 = getelementptr inbounds i8, ptr %0, i64 8
  %7 = getelementptr inbounds i8, ptr %3, i64 24
  %8 = tail call i32 @strcmp(ptr noundef nonnull dereferenceable(1) %7, ptr noundef nonnull dereferenceable(1) @.str.39) #7
  %9 = icmp eq i32 %8, 0
  br i1 %9, label %10, label %20

10:                                               ; preds = %2
  %11 = tail call i32 (ptr, ptr, ...) @sprintf(ptr noundef nonnull dereferenceable(1) %7, ptr noundef nonnull dereferenceable(1) @.str.44) #8
  %12 = load ptr, ptr %0, align 8, !tbaa !5
  %13 = getelementptr inbounds i8, ptr %12, i64 72
  store double 1.000000e+16, ptr %13, align 8, !tbaa !10
  %14 = load ptr, ptr %6, align 8, !tbaa !15
  %15 = getelementptr inbounds i8, ptr %14, i64 136
  %16 = load i64, ptr %15, align 8, !tbaa !16
  %17 = add nsw i64 %16, 1
  store i64 %17, ptr %15, align 8, !tbaa !16
  %18 = getelementptr inbounds i8, ptr %14, i64 152
  store double 1.000000e+08, ptr %18, align 8, !tbaa !22
  %19 = getelementptr inbounds i8, ptr %14, i64 56
  tail call void @llvm.memset.p0.i64(ptr noundef nonnull align 8 dereferenceable(24) %19, i8 0, i64 24, i1 false)
  br label %143

20:                                               ; preds = %2
  %21 = load ptr, ptr getelementptr inbounds (i8, ptr @obstObj, i64 24), align 8, !tbaa !23
  %22 = load ptr, ptr %6, align 8, !tbaa !15
  %23 = getelementptr inbounds i8, ptr %22, i64 128
  %24 = load i32, ptr %23, align 8, !tbaa !25
  %25 = sdiv i32 %24, -10
  %26 = sext i32 %25 to i64
  %27 = srem i32 %24, 10
  %28 = getelementptr inbounds i8, ptr %22, i64 24
  %29 = load double, ptr %28, align 8, !tbaa !26
  %30 = getelementptr inbounds i8, ptr %22, i64 56
  %31 = load double, ptr %30, align 8, !tbaa !26
  %32 = getelementptr inbounds %struct.AtomStr, ptr %21, i64 %26, i32 1
  %33 = load ptr, ptr %32, align 8, !tbaa !15
  %34 = getelementptr inbounds i8, ptr %33, i64 24
  %35 = load double, ptr %34, align 8, !tbaa !26
  %36 = getelementptr inbounds i8, ptr %33, i64 56
  %37 = load double, ptr %36, align 8, !tbaa !26
  %38 = insertelement <2 x double> <double poison, double 0.000000e+00>, double %29, i64 0
  %39 = insertelement <2 x double> <double poison, double 0.000000e+00>, double %35, i64 0
  switch i32 %27, label %40 [
    i32 -1, label %.thread115
    i32 -2, label %.thread115.fold.split
    i32 -3, label %.thread115.fold.split141
  ]

40:                                               ; preds = %20
  br label %.thread115

.thread115.fold.split:                            ; preds = %20
  %41 = getelementptr inbounds i8, ptr %33, i64 64
  %42 = load double, ptr %41, align 8, !tbaa !26
  %43 = getelementptr inbounds i8, ptr %33, i64 32
  %44 = load double, ptr %43, align 8, !tbaa !26
  %45 = getelementptr inbounds i8, ptr %22, i64 64
  %46 = load double, ptr %45, align 8, !tbaa !26
  %47 = getelementptr inbounds i8, ptr %22, i64 32
  %48 = load double, ptr %47, align 8, !tbaa !26
  %49 = insertelement <2 x double> <double 0.000000e+00, double poison>, double %48, i64 1
  %50 = insertelement <2 x double> <double 0.000000e+00, double poison>, double %44, i64 1
  br label %.thread115

.thread115.fold.split141:                         ; preds = %20
  %51 = getelementptr inbounds i8, ptr %33, i64 72
  %52 = load double, ptr %51, align 8, !tbaa !26
  %53 = getelementptr inbounds i8, ptr %33, i64 40
  %54 = load double, ptr %53, align 8, !tbaa !26
  %55 = getelementptr inbounds i8, ptr %22, i64 72
  %56 = load double, ptr %55, align 8, !tbaa !26
  %57 = getelementptr inbounds i8, ptr %22, i64 40
  %58 = load double, ptr %57, align 8, !tbaa !26
  br label %.thread115

.thread115:                                       ; preds = %20, %.thread115.fold.split141, %.thread115.fold.split, %40
  %.sroa.796.0136 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ %42, %.thread115.fold.split ], [ 0.000000e+00, %.thread115.fold.split141 ]
  %.sroa.7100.0134 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ %46, %.thread115.fold.split ], [ 0.000000e+00, %.thread115.fold.split141 ]
  %.sroa.499.0108132 = phi double [ 0.000000e+00, %40 ], [ %31, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ 0.000000e+00, %.thread115.fold.split141 ]
  %.sroa.495.0110130 = phi double [ 0.000000e+00, %40 ], [ %37, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ 0.000000e+00, %.thread115.fold.split141 ]
  %.sroa.10101.0 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ %56, %.thread115.fold.split141 ]
  %.sroa.1097.0 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ %52, %.thread115.fold.split141 ]
  %.sroa.1093.0 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ %58, %.thread115.fold.split141 ]
  %.sroa.10.0 = phi double [ 0.000000e+00, %40 ], [ 0.000000e+00, %20 ], [ 0.000000e+00, %.thread115.fold.split ], [ %54, %.thread115.fold.split141 ]
  %59 = phi <2 x double> [ zeroinitializer, %40 ], [ %38, %20 ], [ %49, %.thread115.fold.split ], [ zeroinitializer, %.thread115.fold.split141 ]
  %60 = phi <2 x double> [ zeroinitializer, %40 ], [ %39, %20 ], [ %50, %.thread115.fold.split ], [ zeroinitializer, %.thread115.fold.split141 ]
  %61 = fsub <2 x double> %59, %60
  %62 = fsub double %.sroa.1093.0, %.sroa.10.0
  %63 = fsub double %.sroa.499.0108132, %.sroa.495.0110130
  %64 = fsub double %.sroa.7100.0134, %.sroa.796.0136
  %65 = fsub double %.sroa.10101.0, %.sroa.1097.0
  %66 = extractelement <2 x double> %61, i64 1
  %67 = fmul double %66, %66
  %68 = extractelement <2 x double> %61, i64 0
  %69 = tail call double @llvm.fmuladd.f64(double %68, double %68, double %67)
  %70 = tail call double @llvm.fmuladd.f64(double %62, double %62, double %69)
  %71 = fmul double %66, %64
  %72 = tail call double @llvm.fmuladd.f64(double %68, double %63, double %71)
  %73 = tail call double @llvm.fmuladd.f64(double %62, double %65, double %72)
  %74 = tail call i32 @strcmp(ptr noundef nonnull dereferenceable(1) getelementptr inbounds (i8, ptr @CG, i64 16), ptr noundef nonnull dereferenceable(1) @.str.3) #7
  %75 = icmp eq i32 %74, 0
  br i1 %75, label %76, label %95

76:                                               ; preds = %.thread115
  %77 = load ptr, ptr @protein, align 8, !tbaa !27
  %78 = getelementptr inbounds i8, ptr %3, i64 108
  %79 = load i32, ptr %78, align 4, !tbaa !28
  %80 = sext i32 %79 to i64
  %81 = getelementptr %struct.PepStr, ptr %77, i64 %80
  %82 = getelementptr i8, ptr %81, i64 -12
  %83 = load i32, ptr %82, align 4, !tbaa !29
  %84 = getelementptr inbounds i8, ptr %3, i64 112
  %85 = load i32, ptr %84, align 8, !tbaa !31
  %86 = add nsw i32 %85, %83
  %87 = getelementptr inbounds i8, ptr %22, i64 160
  %88 = load double, ptr %87, align 8, !tbaa !32
  %89 = load ptr, ptr @aminoacid, align 8, !tbaa !27
  %90 = sext i32 %86 to i64
  %91 = getelementptr inbounds %struct.AAStr, ptr %89, i64 %90, i32 5
  %92 = load double, ptr %91, align 8, !tbaa !33
  %93 = fdiv double %88, %92
  %94 = fmul double %5, %93
  br label %103

95:                                               ; preds = %.thread115
  %96 = tail call i32 @strcmp(ptr noundef nonnull dereferenceable(1) getelementptr inbounds (i8, ptr @CG, i64 16), ptr noundef nonnull dereferenceable(1) @.str) #7
  %97 = icmp eq i32 %96, 0
  br i1 %97, label %98, label %101

98:                                               ; preds = %95
  %99 = getelementptr inbounds i8, ptr %22, i64 160
  %100 = load double, ptr %99, align 8, !tbaa !32
  br label %103

101:                                              ; preds = %95
  %102 = tail call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.45, ptr noundef nonnull @.str.5, i32 noundef 696)
  tail call void @exit(i32 noundef 1) #9
  unreachable

103:                                              ; preds = %98, %76
  %.085 = phi double [ %94, %76 ], [ %100, %98 ]
  %104 = getelementptr inbounds i8, ptr %22, i64 172
  %105 = load i32, ptr %104, align 4, !tbaa !35
  switch i32 %105, label %118 [
    i32 0, label %._crit_edge
    i32 4, label %106
    i32 5, label %112
  ]

._crit_edge:                                      ; preds = %103
  %.pre = fmul double %70, -2.000000e+00
  br label %120

106:                                              ; preds = %103
  %107 = fmul double %70, -2.000000e+00
  %108 = fmul double %107, %.085
  %109 = fdiv double %108, %5
  %110 = tail call double @llvm.fmuladd.f64(double %73, double %73, double %109)
  %111 = fcmp ugt double %110, 0.000000e+00
  %.085. = select i1 %111, double %.085, double 0.000000e+00
  %. = select i1 %111, double -1.000000e+00, double 1.000000e+00
  br label %120

112:                                              ; preds = %103
  %113 = fmul double %70, -2.000000e+00
  %114 = fmul double %113, %.085
  %115 = fdiv double %114, %5
  %116 = tail call double @llvm.fmuladd.f64(double %73, double %73, double %115)
  %117 = fcmp ugt double %116, 0.000000e+00
  %.085.86 = select i1 %117, double %.085, double 0.000000e+00
  %.87 = select i1 %117, double 1.000000e+00, double -1.000000e+00
  br label %120

118:                                              ; preds = %103
  %119 = tail call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.46, ptr noundef nonnull @.str.5, i32 noundef 726)
  tail call void @exit(i32 noundef 1) #9
  unreachable

120:                                              ; preds = %._crit_edge, %112, %106
  %.pre-phi = phi double [ %.pre, %._crit_edge ], [ %113, %112 ], [ %107, %106 ]
  %.1 = phi double [ 0.000000e+00, %._crit_edge ], [ %.085.86, %112 ], [ %.085., %106 ]
  %.0 = phi double [ 1.000000e+00, %._crit_edge ], [ %.87, %112 ], [ %., %106 ]
  %121 = fmul double %.pre-phi, %.1
  %122 = fdiv double %121, %5
  %123 = tail call double @llvm.fmuladd.f64(double %73, double %73, double %122)
  %124 = tail call double @sqrt(double noundef %123) #8
  %125 = fmul double %.0, %124
  %126 = tail call double @llvm.fmuladd.f64(double %73, double -1.000000e+00, double %125)
  %127 = fdiv double %126, %70
  %128 = fcmp uno double %127, 0.000000e+00
  br i1 %128, label %129, label %131, !prof !36

129:                                              ; preds = %120
  %130 = tail call i32 (ptr, ...) @printf(ptr noundef nonnull dereferenceable(1) @.str.47, ptr noundef nonnull @.str.5, i32 noundef 734)
  tail call void @exit(i32 noundef 1) #9
  unreachable

131:                                              ; preds = %120
  %132 = insertelement <2 x double> poison, double %127, i64 0
  %133 = shufflevector <2 x double> %132, <2 x double> poison, <2 x i32> zeroinitializer
  %134 = fmul <2 x double> %61, %133
  %135 = fmul double %62, %127
  %136 = load ptr, ptr %6, align 8, !tbaa !15
  %137 = getelementptr inbounds i8, ptr %136, i64 56
  %138 = load <2 x double>, ptr %137, align 8, !tbaa !26
  %139 = fadd <2 x double> %134, %138
  store <2 x double> %139, ptr %137, align 8, !tbaa !26
  %140 = getelementptr inbounds i8, ptr %136, i64 72
  %141 = load double, ptr %140, align 8, !tbaa !26
  %142 = fadd double %135, %141
  store double %142, ptr %140, align 8, !tbaa !26
  br label %143

143:                                              ; preds = %131, %10
  ret void
}

attributes #0 = { mustprogress nofree nounwind willreturn memory(argmem: read) "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 #1 = { nofree nounwind "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 = { noreturn nounwind "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 = { mustprogress nocallback nofree nounwind willreturn memory(argmem: write) }
attributes #4 = { mustprogress nofree nounwind willreturn memory(write) "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 #5 = { mustprogress nocallback nofree nosync nounwind speculatable willreturn memory(none) }
attributes #6 = { 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 #7 = { nounwind willreturn memory(read) }
attributes #8 = { nounwind }
attributes #9 = { noreturn 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, !7, i64 0}
!6 = !{!"AtomStr", !7, i64 0, !7, i64 8}
!7 = !{!"any pointer", !8, i64 0}
!8 = !{!"omnipotent char", !9, i64 0}
!9 = !{!"Simple C/C++ TBAA"}
!10 = !{!11, !13, i64 72}
!11 = !{!"PropertyStr", !8, i64 0, !8, i64 8, !8, i64 40, !12, i64 48, !12, i64 52, !12, i64 56, !13, i64 64, !13, i64 72, !8, i64 80, !14, i64 104, !7, i64 120, !7, i64 128}
!12 = !{!"int", !8, i64 0}
!13 = !{!"double", !8, i64 0}
!14 = !{!"AtomSeqStr", !12, i64 0, !12, i64 4, !12, i64 8}
!15 = !{!6, !7, i64 8}
!16 = !{!17, !21, i64 136}
!17 = !{!"DynamicStr", !8, i64 0, !8, i64 16, !8, i64 48, !18, i64 80, !19, i64 96, !20, i64 128}
!18 = !{!"HBStr", !12, i64 0, !12, i64 4, !8, i64 8, !12, i64 12}
!19 = !{!"HBNeighborStr", !8, i64 0, !12, i64 20, !12, i64 24}
!20 = !{!"InteractionEventStr", !12, i64 0, !21, i64 8, !21, i64 16, !13, i64 24, !13, i64 32, !12, i64 40, !12, i64 44}
!21 = !{!"long", !8, i64 0}
!22 = !{!17, !13, i64 152}
!23 = !{!24, !7, i64 24}
!24 = !{!"ObstructionStr", !12, i64 0, !12, i64 4, !7, i64 8, !7, i64 16, !7, i64 24}
!25 = !{!17, !12, i64 128}
!26 = !{!13, !13, i64 0}
!27 = !{!7, !7, i64 0}
!28 = !{!11, !12, i64 108}
!29 = !{!30, !12, i64 12}
!30 = !{!"PepStr", !12, i64 0, !12, i64 4, !12, i64 8, !12, i64 12, !13, i64 16}
!31 = !{!11, !12, i64 112}
!32 = !{!17, !13, i64 160}
!33 = !{!34, !13, i64 24}
!34 = !{!"AAStr", !8, i64 0, !12, i64 8, !12, i64 12, !12, i64 16, !12, i64 20, !13, i64 24}
!35 = !{!17, !12, i64 172}
!36 = !{!"branch_weights", !"expected", i32 1, i32 2000}


; Effective O3 passes: BDCEPass,EarlyCSEPass,GVNPass,GlobalOptPass,IPSCCPPass,IndVarSimplifyPass,InferFunctionAttrsPass,InstCombinePass,JumpThreadingPass,LoopRotatePass,LowerExpectIntrinsicPass,MemCpyOptPass,PostOrderFunctionAttrsPass,ReassociatePass,SLPVectorizerPass,SROAPass,SimplifyCFGPass,TailCallElimPass