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

; 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_dparams = type { ptr, ptr, ptr, ptr, ptr, float, i32, i32, ptr }
%struct.s_pdb = type { ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, ptr, i32, i32, i32, i32, i32, float, float, float, float, float, float, [83 x i8], [500 x i8], float, float, float, i32, i32 }
%struct.s_atm = type { i32, float, float, float, float, float, float, float, [5 x i8], [7 x i8], [16 x i8], [16 x i8], [3 x i8], [8 x i8], i32, i32, i32, i32, i32, i32, i32, float, float, float, float, float, float, float, i8, i8, float, float, float, float, i16, ptr, i32 }
%struct.c_lst_pockets = type { ptr, ptr, ptr, i64, ptr }
%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.node_pocket = type { ptr, ptr, ptr }
%struct.s_pocket = type { ptr, ptr, float, float, float, float, [3 x float], i32, i32, i32, i32 }

@stdout = external global ptr, align 8
@.str.7 = external hidden unnamed_addr constant [35 x i8], align 1
@.str.8 = external hidden unnamed_addr constant [41 x i8], align 1
@.str.9 = external hidden unnamed_addr constant [32 x i8], align 1

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

; Function Attrs: nounwind
declare i32 @fprintf(ptr noundef, ptr noundef, ...) #1

; Function Attrs: nounwind uwtable
define dso_local void @desc_pocket(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 ptr, align 8
  %12 = alloca ptr, align 8
  %13 = alloca ptr, align 8
  %14 = alloca ptr, align 8
  %15 = alloca float, align 4
  %16 = alloca float, align 4
  %17 = alloca float, align 4
  %18 = alloca float, align 4
  %19 = alloca float, align 4
  %20 = alloca float, align 4
  %21 = alloca i32, align 4
  %22 = alloca i32, align 4
  %23 = alloca i32, align 4
  %24 = alloca i32, align 4
  %25 = alloca ptr, align 8
  %26 = alloca ptr, align 8
  %27 = alloca i32, align 4
  %28 = alloca i32, align 4
  %29 = alloca [2 x i8], align 1
  %30 = alloca i32, align 4
  %31 = alloca ptr, align 8
  %32 = 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) #5
  store ptr null, ptr %9, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %10) #5
  store ptr null, ptr %10, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %11) #5
  store ptr null, ptr %11, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %12) #5
  call void @llvm.lifetime.start.p0(i64 8, ptr %13) #5
  store ptr null, ptr %13, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %14) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %15) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %16) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %17) #5
  store float 0.000000e+00, ptr %17, align 4, !tbaa !9
  call void @llvm.lifetime.start.p0(i64 4, ptr %18) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %19) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %20) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %21) #5
  store i32 0, ptr %21, align 4, !tbaa !11
  call void @llvm.lifetime.start.p0(i64 4, ptr %22) #5
  store i32 0, ptr %22, align 4, !tbaa !11
  call void @llvm.lifetime.start.p0(i64 4, ptr %23) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %24) #5
  call void @llvm.lifetime.start.p0(i64 8, ptr %25) #5
  %33 = load ptr, ptr %5, align 8, !tbaa !5
  %34 = load ptr, ptr %6, align 8, !tbaa !5
  %35 = load ptr, ptr %7, align 8, !tbaa !5
  %36 = getelementptr inbounds %struct.s_dparams, ptr %35, i32 0, i32 8
  %37 = load ptr, ptr %36, align 8, !tbaa !13
  %38 = call ptr @rpdb_open(ptr noundef %33, ptr noundef %34, i32 noundef 1, i32 noundef 0, ptr noundef %37)
  store ptr %38, ptr %25, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %26) #5
  %39 = load ptr, ptr %5, align 8, !tbaa !5
  %40 = load ptr, ptr %6, align 8, !tbaa !5
  %41 = load ptr, ptr %7, align 8, !tbaa !5
  %42 = getelementptr inbounds %struct.s_dparams, ptr %41, i32 0, i32 8
  %43 = load ptr, ptr %42, align 8, !tbaa !13
  %44 = call ptr @rpdb_open(ptr noundef %39, ptr noundef %40, i32 noundef 0, i32 noundef 0, ptr noundef %43)
  store ptr %44, ptr %26, align 8, !tbaa !5
  %45 = load ptr, ptr %25, align 8, !tbaa !5
  %46 = icmp ne ptr %45, null
  br i1 %46, label %47, label %55

47:                                               ; preds = %4
  %48 = load ptr, ptr %26, align 8, !tbaa !5
  %49 = icmp ne ptr %48, null
  br i1 %49, label %50, label %55

50:                                               ; preds = %47
  %51 = load ptr, ptr %25, align 8, !tbaa !5
  %52 = getelementptr inbounds %struct.s_pdb, ptr %51, i32 0, i32 12
  %53 = load i32, ptr %52, align 4, !tbaa !15
  %54 = icmp sle i32 %53, 0
  br i1 %54, label %55, label %70

55:                                               ; preds = %50, %47, %4
  %56 = load ptr, ptr %25, align 8, !tbaa !5
  %57 = getelementptr inbounds %struct.s_pdb, ptr %56, i32 0, i32 12
  %58 = load i32, ptr %57, align 4, !tbaa !15
  %59 = icmp sle i32 %58, 0
  br i1 %59, label %60, label %65

60:                                               ; preds = %55
  %61 = load ptr, ptr @stdout, align 8, !tbaa !5
  %62 = load ptr, ptr %6, align 8, !tbaa !5
  %63 = load ptr, ptr %5, align 8, !tbaa !5
  %64 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %61, ptr noundef @.str.7, ptr noundef %62, ptr noundef %63) #5
  br label %69

65:                                               ; preds = %55
  %66 = load ptr, ptr @stdout, align 8, !tbaa !5
  %67 = load ptr, ptr %5, align 8, !tbaa !5
  %68 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %66, ptr noundef @.str.8, ptr noundef %67) #5
  br label %69

69:                                               ; preds = %65, %60
  store i32 1, ptr %27, align 4
  br label %349

70:                                               ; preds = %50
  %71 = load ptr, ptr %25, align 8, !tbaa !5
  %72 = load ptr, ptr %6, align 8, !tbaa !5
  %73 = load ptr, ptr %7, align 8, !tbaa !5
  %74 = getelementptr inbounds %struct.s_dparams, ptr %73, i32 0, i32 8
  %75 = load ptr, ptr %74, align 8, !tbaa !13
  call void @rpdb_read(ptr noundef %71, ptr noundef %72, i32 noundef 1, i32 noundef 0, ptr noundef %75)
  %76 = load ptr, ptr %26, align 8, !tbaa !5
  %77 = load ptr, ptr %6, align 8, !tbaa !5
  %78 = load ptr, ptr %7, align 8, !tbaa !5
  %79 = getelementptr inbounds %struct.s_dparams, ptr %78, i32 0, i32 8
  %80 = load ptr, ptr %79, align 8, !tbaa !13
  call void @rpdb_read(ptr noundef %76, ptr noundef %77, i32 noundef 0, i32 noundef 0, ptr noundef %80)
  %81 = load ptr, ptr %25, align 8, !tbaa !5
  %82 = getelementptr inbounds %struct.s_pdb, ptr %81, i32 0, i32 5
  %83 = load ptr, ptr %82, align 8, !tbaa !17
  store ptr %83, ptr %13, align 8, !tbaa !5
  %84 = load ptr, ptr %25, align 8, !tbaa !5
  %85 = getelementptr inbounds %struct.s_pdb, ptr %84, i32 0, i32 12
  %86 = load i32, ptr %85, align 4, !tbaa !15
  store i32 %86, ptr %21, align 4, !tbaa !11
  call void @llvm.lifetime.start.p0(i64 4, ptr %28) #5
  store i32 1, ptr %28, align 4, !tbaa !11
  call void @llvm.lifetime.start.p0(i64 2, ptr %29) #5
  call void @llvm.lifetime.start.p0(i64 4, ptr %30) #5
  %87 = getelementptr inbounds [2 x i8], ptr %29, i64 0, i64 0
  %88 = load ptr, ptr %13, align 8, !tbaa !5
  %89 = getelementptr inbounds ptr, ptr %88, i64 0
  %90 = load ptr, ptr %89, align 8, !tbaa !5
  %91 = getelementptr inbounds %struct.s_atm, ptr %90, i32 0, i32 10
  %92 = getelementptr inbounds [16 x i8], ptr %91, i64 0, i64 0
  %93 = call ptr @strncpy(ptr noundef %87, ptr noundef %92, i64 noundef 2) #5
  %94 = load ptr, ptr %13, align 8, !tbaa !5
  %95 = getelementptr inbounds ptr, ptr %94, i64 0
  %96 = load ptr, ptr %95, align 8, !tbaa !5
  %97 = getelementptr inbounds %struct.s_atm, ptr %96, i32 0, i32 16
  %98 = load i32, ptr %97, align 8, !tbaa !18
  store i32 %98, ptr %30, align 4, !tbaa !11
  store i32 1, ptr %24, align 4, !tbaa !11
  br label %99

99:                                               ; preds = %144, %70
  %100 = load i32, ptr %24, align 4, !tbaa !11
  %101 = load i32, ptr %21, align 4, !tbaa !11
  %102 = icmp slt i32 %100, %101
  br i1 %102, label %103, label %147

103:                                              ; preds = %99
  %104 = getelementptr inbounds [2 x i8], ptr %29, i64 0, i64 0
  %105 = load ptr, ptr %13, align 8, !tbaa !5
  %106 = load i32, ptr %24, align 4, !tbaa !11
  %107 = sext i32 %106 to i64
  %108 = getelementptr inbounds ptr, ptr %105, i64 %107
  %109 = load ptr, ptr %108, align 8, !tbaa !5
  %110 = getelementptr inbounds %struct.s_atm, ptr %109, i32 0, i32 10
  %111 = getelementptr inbounds [16 x i8], ptr %110, i64 0, i64 0
  %112 = call i32 @strcmp(ptr noundef %104, ptr noundef %111) #6
  %113 = icmp ne i32 %112, 0
  br i1 %113, label %124, label %114

114:                                              ; preds = %103
  %115 = load i32, ptr %30, align 4, !tbaa !11
  %116 = load ptr, ptr %13, align 8, !tbaa !5
  %117 = load i32, ptr %24, align 4, !tbaa !11
  %118 = sext i32 %117 to i64
  %119 = getelementptr inbounds ptr, ptr %116, i64 %118
  %120 = load ptr, ptr %119, align 8, !tbaa !5
  %121 = getelementptr inbounds %struct.s_atm, ptr %120, i32 0, i32 16
  %122 = load i32, ptr %121, align 8, !tbaa !18
  %123 = icmp ne i32 %115, %122
  br i1 %123, label %124, label %143

124:                                              ; preds = %114, %103
  %125 = load i32, ptr %28, align 4, !tbaa !11
  %126 = add nsw i32 %125, 1
  store i32 %126, ptr %28, align 4, !tbaa !11
  %127 = getelementptr inbounds [2 x i8], ptr %29, i64 0, i64 0
  %128 = load ptr, ptr %13, align 8, !tbaa !5
  %129 = load i32, ptr %24, align 4, !tbaa !11
  %130 = sext i32 %129 to i64
  %131 = getelementptr inbounds ptr, ptr %128, i64 %130
  %132 = load ptr, ptr %131, align 8, !tbaa !5
  %133 = getelementptr inbounds %struct.s_atm, ptr %132, i32 0, i32 10
  %134 = getelementptr inbounds [16 x i8], ptr %133, i64 0, i64 0
  %135 = call ptr @strncpy(ptr noundef %127, ptr noundef %134, i64 noundef 2) #5
  %136 = load ptr, ptr %13, align 8, !tbaa !5
  %137 = load i32, ptr %24, align 4, !tbaa !11
  %138 = sext i32 %137 to i64
  %139 = getelementptr inbounds ptr, ptr %136, i64 %138
  %140 = load ptr, ptr %139, align 8, !tbaa !5
  %141 = getelementptr inbounds %struct.s_atm, ptr %140, i32 0, i32 16
  %142 = load i32, ptr %141, align 8, !tbaa !18
  store i32 %142, ptr %30, align 4, !tbaa !11
  br label %143

143:                                              ; preds = %124, %114
  br label %144

144:                                              ; preds = %143
  %145 = load i32, ptr %24, align 4, !tbaa !11
  %146 = add nsw i32 %145, 1
  store i32 %146, ptr %24, align 4, !tbaa !11
  br label %99, !llvm.loop !21

147:                                              ; preds = %99
  %148 = load ptr, ptr %26, align 8, !tbaa !5
  %149 = load ptr, ptr %7, align 8, !tbaa !5
  %150 = getelementptr inbounds %struct.s_dparams, ptr %149, i32 0, i32 8
  %151 = load ptr, ptr %150, align 8, !tbaa !13
  %152 = load ptr, ptr %25, align 8, !tbaa !5
  %153 = call ptr @search_pocket(ptr noundef %148, ptr noundef %151, ptr noundef %152)
  store ptr %153, ptr %9, align 8, !tbaa !5
  %154 = load ptr, ptr %9, align 8, !tbaa !5
  %155 = icmp eq ptr %154, null
  br i1 %155, label %156, label %160

156:                                              ; preds = %147
  %157 = load ptr, ptr @stdout, align 8, !tbaa !5
  %158 = load ptr, ptr %5, align 8, !tbaa !5
  %159 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %157, ptr noundef @.str.9, ptr noundef %158) #5
  store i32 1, ptr %27, align 4
  br label %348

160:                                              ; preds = %147
  %161 = load ptr, ptr %9, align 8, !tbaa !5
  %162 = load ptr, ptr %26, align 8, !tbaa !5
  %163 = load ptr, ptr %5, align 8, !tbaa !5
  call void @write_out_fpocket(ptr noundef %161, ptr noundef %162, ptr noundef %163)
  br label %164

164:                                              ; preds = %160
  %165 = load ptr, ptr %9, align 8, !tbaa !5
  %166 = getelementptr inbounds %struct.c_lst_pockets, ptr %165, i32 0, i32 4
  %167 = load ptr, ptr %166, align 8, !tbaa !23
  store ptr %167, ptr %10, align 8, !tbaa !5
  %168 = call ptr @allocate_s_desc()
  store ptr %168, ptr %12, align 8, !tbaa !5
  %169 = load ptr, ptr %25, align 8, !tbaa !5
  %170 = load ptr, ptr %10, align 8, !tbaa !5
  %171 = load ptr, ptr %13, align 8, !tbaa !5
  %172 = load i32, ptr %21, align 4, !tbaa !11
  %173 = load ptr, ptr %7, align 8, !tbaa !5
  %174 = load ptr, ptr %12, align 8, !tbaa !5
  %175 = call ptr @get_explicit_desc(ptr noundef %169, ptr noundef %170, ptr noundef %171, i32 noundef %172, ptr noundef %173, ptr noundef %22, ptr noundef %174)
  store ptr %175, ptr %11, align 8, !tbaa !5
  %176 = load ptr, ptr %13, align 8, !tbaa !5
  %177 = load i32, ptr %21, align 4, !tbaa !11
  %178 = load ptr, ptr %7, align 8, !tbaa !5
  %179 = getelementptr inbounds %struct.s_dparams, ptr %178, i32 0, i32 8
  %180 = load ptr, ptr %179, align 8, !tbaa !13
  %181 = getelementptr inbounds %struct.s_fparams, ptr %180, i32 0, i32 22
  %182 = load i32, ptr %181, align 4, !tbaa !26
  %183 = call float @get_mol_volume_ptr(ptr noundef %176, i32 noundef %177, i32 noundef %182)
  store float %183, ptr %15, align 4, !tbaa !9
  %184 = load ptr, ptr %5, align 8, !tbaa !5
  %185 = load ptr, ptr %6, align 8, !tbaa !5
  %186 = load ptr, ptr %12, align 8, !tbaa !5
  %187 = load float, ptr %15, align 4, !tbaa !9
  %188 = load ptr, ptr %8, align 8, !tbaa !5
  %189 = getelementptr inbounds ptr, ptr %188, i64 0
  %190 = load ptr, ptr %189, align 8, !tbaa !5
  call void @write_pocket_desc(ptr noundef %184, ptr noundef %185, ptr noundef %186, float noundef %187, float noundef 1.000000e+02, float noundef 0.000000e+00, float noundef 1.000000e+00, float noundef 1.000000e+00, ptr noundef %190)
  call void @llvm.lifetime.start.p0(i64 8, ptr %31) #5
  %191 = load ptr, ptr %9, align 8, !tbaa !5
  %192 = getelementptr inbounds %struct.c_lst_pockets, ptr %191, i32 0, i32 0
  %193 = load ptr, ptr %192, align 8, !tbaa !28
  store ptr %193, ptr %31, align 8, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 8, ptr %32) #5
  store ptr null, ptr %32, align 8, !tbaa !5
  br label %194

194:                                              ; preds = %336, %164
  %195 = load ptr, ptr %31, align 8, !tbaa !5
  %196 = icmp ne ptr %195, null
  br i1 %196, label %197, label %342

197:                                              ; preds = %194
  %198 = load ptr, ptr %31, align 8, !tbaa !5
  %199 = getelementptr inbounds %struct.node_pocket, ptr %198, i32 0, i32 2
  %200 = load ptr, ptr %199, align 8, !tbaa !29
  %201 = getelementptr inbounds %struct.s_pocket, ptr %200, i32 0, i32 1
  %202 = load ptr, ptr %201, align 8, !tbaa !31
  %203 = call ptr @get_vert_contacted_atms(ptr noundef %202, ptr noundef %23)
  store ptr %203, ptr %14, align 8, !tbaa !5
  %204 = load ptr, ptr %11, align 8, !tbaa !5
  %205 = load i32, ptr %22, align 4, !tbaa !11
  %206 = load ptr, ptr %14, align 8, !tbaa !5
  %207 = load i32, ptr %23, align 4, !tbaa !11
  %208 = call float @atm_corsp(ptr noundef %204, i32 noundef %205, ptr noundef %206, i32 noundef %207)
  store float %208, ptr %16, align 4, !tbaa !9
  store i32 0, ptr %24, align 4, !tbaa !11
  br label %209

209:                                              ; preds = %266, %197
  %210 = load i32, ptr %24, align 4, !tbaa !11
  %211 = load i32, ptr %21, align 4, !tbaa !11
  %212 = icmp slt i32 %210, %211
  br i1 %212, label %213, label %269

213:                                              ; preds = %209
  %214 = load ptr, ptr %13, align 8, !tbaa !5
  %215 = load i32, ptr %24, align 4, !tbaa !11
  %216 = sext i32 %215 to i64
  %217 = getelementptr inbounds ptr, ptr %214, i64 %216
  %218 = load ptr, ptr %217, align 8, !tbaa !5
  %219 = getelementptr inbounds %struct.s_atm, ptr %218, i32 0, i32 5
  %220 = load float, ptr %219, align 4, !tbaa !33
  %221 = load ptr, ptr %13, align 8, !tbaa !5
  %222 = load i32, ptr %24, align 4, !tbaa !11
  %223 = sext i32 %222 to i64
  %224 = getelementptr inbounds ptr, ptr %221, i64 %223
  %225 = load ptr, ptr %224, align 8, !tbaa !5
  %226 = getelementptr inbounds %struct.s_atm, ptr %225, i32 0, i32 6
  %227 = load float, ptr %226, align 8, !tbaa !34
  %228 = load ptr, ptr %13, align 8, !tbaa !5
  %229 = load i32, ptr %24, align 4, !tbaa !11
  %230 = sext i32 %229 to i64
  %231 = getelementptr inbounds ptr, ptr %228, i64 %230
  %232 = load ptr, ptr %231, align 8, !tbaa !5
  %233 = getelementptr inbounds %struct.s_atm, ptr %232, i32 0, i32 7
  %234 = load float, ptr %233, align 4, !tbaa !35
  %235 = load ptr, ptr %31, align 8, !tbaa !5
  %236 = getelementptr inbounds %struct.node_pocket, ptr %235, i32 0, i32 2
  %237 = load ptr, ptr %236, align 8, !tbaa !29
  %238 = getelementptr inbounds %struct.s_pocket, ptr %237, i32 0, i32 6
  %239 = getelementptr inbounds [3 x float], ptr %238, i64 0, i64 0
  %240 = load float, ptr %239, align 8, !tbaa !9
  %241 = load ptr, ptr %31, align 8, !tbaa !5
  %242 = getelementptr inbounds %struct.node_pocket, ptr %241, i32 0, i32 2
  %243 = load ptr, ptr %242, align 8, !tbaa !29
  %244 = getelementptr inbounds %struct.s_pocket, ptr %243, i32 0, i32 6
  %245 = getelementptr inbounds [3 x float], ptr %244, i64 0, i64 1
  %246 = load float, ptr %245, align 4, !tbaa !9
  %247 = load ptr, ptr %31, align 8, !tbaa !5
  %248 = getelementptr inbounds %struct.node_pocket, ptr %247, i32 0, i32 2
  %249 = load ptr, ptr %248, align 8, !tbaa !29
  %250 = getelementptr inbounds %struct.s_pocket, ptr %249, i32 0, i32 6
  %251 = getelementptr inbounds [3 x float], ptr %250, i64 0, i64 2
  %252 = load float, ptr %251, align 8, !tbaa !9
  %253 = call float @dist(float noundef %220, float noundef %227, float noundef %234, float noundef %240, float noundef %246, float noundef %252)
  store float %253, ptr %18, align 4, !tbaa !9
  %254 = load i32, ptr %24, align 4, !tbaa !11
  %255 = icmp eq i32 %254, 0
  br i1 %255, label %256, label %258

256:                                              ; preds = %213
  %257 = load float, ptr %18, align 4, !tbaa !9
  store float %257, ptr %17, align 4, !tbaa !9
  br label %265

258:                                              ; preds = %213
  %259 = load float, ptr %18, align 4, !tbaa !9
  %260 = load float, ptr %17, align 4, !tbaa !9
  %261 = fcmp olt float %259, %260
  br i1 %261, label %262, label %264

262:                                              ; preds = %258
  %263 = load float, ptr %18, align 4, !tbaa !9
  store float %263, ptr %17, align 4, !tbaa !9
  br label %264

264:                                              ; preds = %262, %258
  br label %265

265:                                              ; preds = %264, %256
  br label %266

266:                                              ; preds = %265
  %267 = load i32, ptr %24, align 4, !tbaa !11
  %268 = add nsw i32 %267, 1
  store i32 %268, ptr %24, align 4, !tbaa !11
  br label %209, !llvm.loop !36

269:                                              ; preds = %209
  %270 = load ptr, ptr %31, align 8, !tbaa !5
  %271 = getelementptr inbounds %struct.node_pocket, ptr %270, i32 0, i32 2
  %272 = load ptr, ptr %271, align 8, !tbaa !29
  %273 = call ptr @get_pocket_pvertices(ptr noundef %272)
  store ptr %273, ptr %32, align 8, !tbaa !5
  %274 = load ptr, ptr %13, align 8, !tbaa !5
  %275 = load ptr, ptr %25, align 8, !tbaa !5
  %276 = getelementptr inbounds %struct.s_pdb, ptr %275, i32 0, i32 12
  %277 = load i32, ptr %276, align 4, !tbaa !15
  %278 = load ptr, ptr %32, align 8, !tbaa !5
  %279 = load ptr, ptr %31, align 8, !tbaa !5
  %280 = getelementptr inbounds %struct.node_pocket, ptr %279, i32 0, i32 2
  %281 = load ptr, ptr %280, align 8, !tbaa !29
  %282 = getelementptr inbounds %struct.s_pocket, ptr %281, i32 0, i32 8
  %283 = load i32, ptr %282, align 8, !tbaa !37
  %284 = load i32, ptr %28, align 4, !tbaa !11
  %285 = call float @count_atm_prop_vert_neigh(ptr noundef %274, i32 noundef %277, ptr noundef %278, i32 noundef %283, float noundef 3.000000e+00, i32 noundef %284)
  store float %285, ptr %19, align 4, !tbaa !9
  %286 = load ptr, ptr %13, align 8, !tbaa !5
  %287 = load ptr, ptr %25, align 8, !tbaa !5
  %288 = getelementptr inbounds %struct.s_pdb, ptr %287, i32 0, i32 12
  %289 = load i32, ptr %288, align 4, !tbaa !15
  %290 = load ptr, ptr %32, align 8, !tbaa !5
  %291 = load ptr, ptr %31, align 8, !tbaa !5
  %292 = getelementptr inbounds %struct.node_pocket, ptr %291, i32 0, i32 2
  %293 = load ptr, ptr %292, align 8, !tbaa !29
  %294 = getelementptr inbounds %struct.s_pocket, ptr %293, i32 0, i32 8
  %295 = load i32, ptr %294, align 8, !tbaa !37
  %296 = call float @count_pocket_lig_vert_ovlp(ptr noundef %286, i32 noundef %289, ptr noundef %290, i32 noundef %295, float noundef 3.000000e+00)
  store float %296, ptr %20, align 4, !tbaa !9
  %297 = load float, ptr %16, align 4, !tbaa !9
  %298 = fpext float %297 to double
  %299 = fcmp ogt double %298, 4.000000e+01
  br i1 %299, label %304, label %300

300:                                              ; preds = %269
  %301 = load float, ptr %17, align 4, !tbaa !9
  %302 = fpext float %301 to double
  %303 = fcmp olt double %302, 4.000000e+00
  br i1 %303, label %304, label %320

304:                                              ; preds = %300, %269
  %305 = load ptr, ptr %5, align 8, !tbaa !5
  %306 = load ptr, ptr %6, align 8, !tbaa !5
  %307 = load ptr, ptr %31, align 8, !tbaa !5
  %308 = getelementptr inbounds %struct.node_pocket, ptr %307, i32 0, i32 2
  %309 = load ptr, ptr %308, align 8, !tbaa !29
  %310 = getelementptr inbounds %struct.s_pocket, ptr %309, i32 0, i32 0
  %311 = load ptr, ptr %310, align 8, !tbaa !38
  %312 = load float, ptr %15, align 4, !tbaa !9
  %313 = load float, ptr %16, align 4, !tbaa !9
  %314 = load float, ptr %17, align 4, !tbaa !9
  %315 = load float, ptr %19, align 4, !tbaa !9
  %316 = load float, ptr %20, align 4, !tbaa !9
  %317 = load ptr, ptr %8, align 8, !tbaa !5
  %318 = getelementptr inbounds ptr, ptr %317, i64 1
  %319 = load ptr, ptr %318, align 8, !tbaa !5
  call void @write_pocket_desc(ptr noundef %305, ptr noundef %306, ptr noundef %311, float noundef %312, float noundef %313, float noundef %314, float noundef %315, float noundef %316, ptr noundef %319)
  br label %336

320:                                              ; preds = %300
  %321 = load ptr, ptr %5, align 8, !tbaa !5
  %322 = load ptr, ptr %6, align 8, !tbaa !5
  %323 = load ptr, ptr %31, align 8, !tbaa !5
  %324 = getelementptr inbounds %struct.node_pocket, ptr %323, i32 0, i32 2
  %325 = load ptr, ptr %324, align 8, !tbaa !29
  %326 = getelementptr inbounds %struct.s_pocket, ptr %325, i32 0, i32 0
  %327 = load ptr, ptr %326, align 8, !tbaa !38
  %328 = load float, ptr %15, align 4, !tbaa !9
  %329 = load float, ptr %16, align 4, !tbaa !9
  %330 = load float, ptr %17, align 4, !tbaa !9
  %331 = load float, ptr %19, align 4, !tbaa !9
  %332 = load float, ptr %20, align 4, !tbaa !9
  %333 = load ptr, ptr %8, align 8, !tbaa !5
  %334 = getelementptr inbounds ptr, ptr %333, i64 2
  %335 = load ptr, ptr %334, align 8, !tbaa !5
  call void @write_pocket_desc(ptr noundef %321, ptr noundef %322, ptr noundef %327, float noundef %328, float noundef %329, float noundef %330, float noundef %331, float noundef %332, ptr noundef %335)
  br label %336

336:                                              ; preds = %320, %304
  %337 = load ptr, ptr %14, align 8, !tbaa !5
  call void @my_free(ptr noundef %337)
  %338 = load ptr, ptr %32, align 8, !tbaa !5
  call void @my_free(ptr noundef %338)
  %339 = load ptr, ptr %31, align 8, !tbaa !5
  %340 = getelementptr inbounds %struct.node_pocket, ptr %339, i32 0, i32 0
  %341 = load ptr, ptr %340, align 8, !tbaa !39
  store ptr %341, ptr %31, align 8, !tbaa !5
  br label %194, !llvm.loop !40

342:                                              ; preds = %194
  %343 = load ptr, ptr %9, align 8, !tbaa !5
  call void @c_lst_pocket_free(ptr noundef %343)
  %344 = load ptr, ptr %11, align 8, !tbaa !5
  call void @my_free(ptr noundef %344)
  %345 = load ptr, ptr %12, align 8, !tbaa !5
  call void @my_free(ptr noundef %345)
  %346 = load ptr, ptr %25, align 8, !tbaa !5
  call void @free_pdb_atoms(ptr noundef %346)
  %347 = load ptr, ptr %26, align 8, !tbaa !5
  call void @free_pdb_atoms(ptr noundef %347)
  call void @llvm.lifetime.end.p0(i64 8, ptr %32) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %31) #5
  store i32 0, ptr %27, align 4
  br label %348

348:                                              ; preds = %342, %156
  call void @llvm.lifetime.end.p0(i64 4, ptr %30) #5
  call void @llvm.lifetime.end.p0(i64 2, ptr %29) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %28) #5
  br label %349

349:                                              ; preds = %348, %69
  call void @llvm.lifetime.end.p0(i64 8, ptr %26) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %25) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %24) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %23) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %22) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %21) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %20) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %19) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %18) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %17) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %16) #5
  call void @llvm.lifetime.end.p0(i64 4, ptr %15) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %14) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %13) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %12) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %11) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %10) #5
  call void @llvm.lifetime.end.p0(i64 8, ptr %9) #5
  %350 = load i32, ptr %27, align 4
  switch i32 %350, label %352 [
    i32 0, label %351
    i32 1, label %351
  ]

351:                                              ; preds = %349, %349
  ret void

352:                                              ; preds = %349
  unreachable
}

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

declare ptr @rpdb_open(ptr noundef, ptr noundef, i32 noundef, i32 noundef, ptr noundef) #3

declare void @rpdb_read(ptr noundef, ptr noundef, i32 noundef, i32 noundef, ptr noundef) #3

; Function Attrs: nounwind
declare ptr @strncpy(ptr noundef, ptr noundef, i64 noundef) #1

; Function Attrs: nounwind willreturn memory(read)
declare i32 @strcmp(ptr noundef, ptr noundef) #4

declare ptr @search_pocket(ptr noundef, ptr noundef, ptr noundef) #3

declare void @write_out_fpocket(ptr noundef, ptr noundef, ptr noundef) #3

declare ptr @allocate_s_desc() #3

; Function Attrs: nounwind uwtable
declare dso_local ptr @get_explicit_desc(ptr noundef, ptr noundef, ptr noundef, i32 noundef, ptr noundef, ptr noundef, ptr noundef) #2

declare float @get_mol_volume_ptr(ptr noundef, i32 noundef, i32 noundef) #3

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

declare ptr @get_vert_contacted_atms(ptr noundef, ptr noundef) #3

declare float @atm_corsp(ptr noundef, i32 noundef, ptr noundef, i32 noundef) #3

declare float @dist(float noundef, float noundef, float noundef, float noundef, float noundef, float noundef) #3

declare ptr @get_pocket_pvertices(ptr noundef) #3

declare float @count_atm_prop_vert_neigh(ptr noundef, i32 noundef, ptr noundef, i32 noundef, float noundef, i32 noundef) #3

declare float @count_pocket_lig_vert_ovlp(ptr noundef, i32 noundef, ptr noundef, i32 noundef, float noundef) #3

declare void @my_free(ptr noundef) #3

declare void @c_lst_pocket_free(ptr noundef) #3

declare void @free_pdb_atoms(ptr noundef) #3

attributes #0 = { nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
attributes #1 = { 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 = { 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 = { "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 = { 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 #5 = { nounwind }
attributes #6 = { nounwind willreturn memory(read) }

!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 = !{!"float", !7, i64 0}
!11 = !{!12, !12, i64 0}
!12 = !{!"int", !7, i64 0}
!13 = !{!14, !6, i64 56}
!14 = !{!"s_dparams", !6, i64 0, !6, i64 8, !6, i64 16, !6, i64 24, !6, i64 32, !10, i64 40, !12, i64 44, !12, i64 48, !6, i64 56}
!15 = !{!16, !12, i64 84}
!16 = !{!"s_pdb", !6, i64 0, !6, i64 8, !6, i64 16, !6, i64 24, !6, i64 32, !6, i64 40, !6, i64 48, !6, i64 56, !6, i64 64, !12, i64 72, !12, i64 76, !12, i64 80, !12, i64 84, !12, i64 88, !10, i64 92, !10, i64 96, !10, i64 100, !10, i64 104, !10, i64 108, !10, i64 112, !7, i64 116, !7, i64 199, !10, i64 700, !10, i64 704, !10, i64 708, !12, i64 712, !12, i64 716}
!17 = !{!16, !6, i64 40}
!18 = !{!19, !12, i64 96}
!19 = !{!"s_atm", !12, i64 0, !10, i64 4, !10, i64 8, !10, i64 12, !10, i64 16, !10, i64 20, !10, i64 24, !10, i64 28, !7, i64 32, !7, i64 37, !7, i64 44, !7, i64 60, !7, i64 76, !7, i64 79, !12, i64 88, !12, i64 92, !12, i64 96, !12, i64 100, !12, i64 104, !12, i64 108, !12, i64 112, !10, i64 116, !10, i64 120, !10, i64 124, !10, i64 128, !10, i64 132, !10, i64 136, !10, i64 140, !7, i64 144, !7, i64 145, !10, i64 148, !10, i64 152, !10, i64 156, !10, i64 160, !20, i64 164, !6, i64 168, !12, i64 176}
!20 = !{!"short", !7, i64 0}
!21 = distinct !{!21, !22}
!22 = !{!"llvm.loop.mustprogress"}
!23 = !{!24, !6, i64 32}
!24 = !{!"c_lst_pockets", !6, i64 0, !6, i64 8, !6, i64 16, !25, i64 24, !6, i64 32}
!25 = !{!"long", !7, i64 0}
!26 = !{!27, !12, i64 14092}
!27 = !{!"s_fparams", !7, i64 0, !7, i64 2000, !7, i64 4000, !7, i64 6000, !6, i64 14000, !6, i64 14008, !6, i64 14016, !12, i64 14024, !12, i64 14028, !6, i64 14032, !6, i64 14040, !6, i64 14048, !7, i64 14056, !7, i64 14057, !12, i64 14060, !12, i64 14064, !20, i64 14068, !12, i64 14072, !12, i64 14076, !12, i64 14080, !20, i64 14084, !12, i64 14088, !12, i64 14092, !12, i64 14096, !20, i64 14100, !10, i64 14104, !10, i64 14108, !10, i64 14112, !10, i64 14116, !10, i64 14120, !7, i64 14128, !20, i64 14288, !20, i64 14290, !7, i64 14296, !12, i64 14456, !7, i64 14460}
!28 = !{!24, !6, i64 0}
!29 = !{!30, !6, i64 16}
!30 = !{!"node_pocket", !6, i64 0, !6, i64 8, !6, i64 16}
!31 = !{!32, !6, i64 8}
!32 = !{!"s_pocket", !6, i64 0, !6, i64 8, !10, i64 16, !10, i64 20, !10, i64 24, !10, i64 28, !7, i64 32, !12, i64 44, !12, i64 48, !12, i64 52, !12, i64 56}
!33 = !{!19, !10, i64 20}
!34 = !{!19, !10, i64 24}
!35 = !{!19, !10, i64 28}
!36 = distinct !{!36, !22}
!37 = !{!32, !12, i64 48}
!38 = !{!32, !6, i64 0}
!39 = !{!30, !6, i64 0}
!40 = distinct !{!40, !22}


; 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"

@stdout = external local_unnamed_addr global ptr, align 8
@.str.7 = external hidden unnamed_addr constant [35 x i8], align 1
@.str.8 = external hidden unnamed_addr constant [41 x i8], align 1
@.str.9 = external hidden unnamed_addr constant [32 x i8], align 1

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

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

; Function Attrs: nounwind uwtable
define dso_local void @desc_pocket(ptr noundef %0, ptr noundef %1, ptr noundef %2, ptr nocapture noundef readonly %3) local_unnamed_addr #2 {
  %5 = alloca i32, align 4
  %6 = alloca i32, align 4
  %7 = alloca [2 x i8], align 1
  call void @llvm.lifetime.start.p0(i64 4, ptr nonnull %5) #6
  store i32 0, ptr %5, align 4, !tbaa !5
  call void @llvm.lifetime.start.p0(i64 4, ptr nonnull %6) #6
  %8 = getelementptr inbounds i8, ptr %2, i64 56
  %9 = load ptr, ptr %8, align 8, !tbaa !9
  %10 = tail call ptr @rpdb_open(ptr noundef %0, ptr noundef %1, i32 noundef 1, i32 noundef 0, ptr noundef %9) #6
  %11 = load ptr, ptr %8, align 8, !tbaa !9
  %12 = tail call ptr @rpdb_open(ptr noundef %0, ptr noundef %1, i32 noundef 0, i32 noundef 0, ptr noundef %11) #6
  %13 = icmp ne ptr %10, null
  %14 = icmp ne ptr %12, null
  %or.cond = select i1 %13, i1 %14, i1 false
  %15 = getelementptr inbounds i8, ptr %10, i64 84
  %16 = load i32, ptr %15, align 4, !tbaa !13
  %17 = icmp slt i32 %16, 1
  br i1 %or.cond, label %18, label %19

18:                                               ; preds = %4
  br i1 %17, label %.thread, label %25

19:                                               ; preds = %4
  br i1 %17, label %.thread, label %22

.thread:                                          ; preds = %18, %19
  %20 = load ptr, ptr @stdout, align 8, !tbaa !15
  %21 = tail call i32 (ptr, ptr, ...) @fprintf(ptr noundef %20, ptr noundef nonnull @.str.7, ptr noundef %1, ptr noundef %0) #6
  br label %123

22:                                               ; preds = %19
  %23 = load ptr, ptr @stdout, align 8, !tbaa !15
  %24 = tail call i32 (ptr, ptr, ...) @fprintf(ptr noundef %23, ptr noundef nonnull @.str.8, ptr noundef %0) #6
  br label %123

25:                                               ; preds = %18
  %26 = load ptr, ptr %8, align 8, !tbaa !9
  tail call void @rpdb_read(ptr noundef nonnull %10, ptr noundef %1, i32 noundef 1, i32 noundef 0, ptr noundef %26) #6
  %27 = load ptr, ptr %8, align 8, !tbaa !9
  tail call void @rpdb_read(ptr noundef nonnull %12, ptr noundef %1, i32 noundef 0, i32 noundef 0, ptr noundef %27) #6
  %28 = getelementptr inbounds i8, ptr %10, i64 40
  %29 = load ptr, ptr %28, align 8, !tbaa !16
  %30 = load i32, ptr %15, align 4, !tbaa !13
  call void @llvm.lifetime.start.p0(i64 2, ptr nonnull %7) #6
  %31 = load ptr, ptr %29, align 8, !tbaa !15
  %32 = getelementptr inbounds i8, ptr %31, i64 44
  %33 = call ptr @strncpy(ptr noundef nonnull dereferenceable(1) %7, ptr noundef nonnull dereferenceable(1) %32, i64 noundef 2) #6
  %34 = icmp sgt i32 %30, 1
  br i1 %34, label %.lr.ph.preheader, label %._crit_edge

.lr.ph.preheader:                                 ; preds = %25
  %35 = getelementptr inbounds i8, ptr %31, i64 96
  %36 = load i32, ptr %35, align 8, !tbaa !17
  %wide.trip.count = zext nneg i32 %30 to i64
  br label %.lr.ph

.lr.ph:                                           ; preds = %.lr.ph.preheader, %45
  %indvars.iv = phi i64 [ 1, %.lr.ph.preheader ], [ %indvars.iv.next, %45 ]
  %.0119136 = phi i32 [ %36, %.lr.ph.preheader ], [ %.1, %45 ]
  %.0120135 = phi i32 [ 1, %.lr.ph.preheader ], [ %.1121, %45 ]
  %37 = getelementptr inbounds ptr, ptr %29, i64 %indvars.iv
  %38 = load ptr, ptr %37, align 8, !tbaa !15
  %39 = getelementptr inbounds i8, ptr %38, i64 44
  %40 = call i32 @strcmp(ptr noundef nonnull dereferenceable(1) %7, ptr noundef nonnull dereferenceable(1) %39) #7
  %.not131 = icmp eq i32 %40, 0
  %41 = getelementptr inbounds i8, ptr %38, i64 96
  %42 = load i32, ptr %41, align 8, !tbaa !17
  %.not132 = icmp eq i32 %.0119136, %42
  %or.cond161 = select i1 %.not131, i1 %.not132, i1 false
  br i1 %or.cond161, label %45, label %.lr.ph._crit_edge

.lr.ph._crit_edge:                                ; preds = %.lr.ph
  %43 = add nsw i32 %.0120135, 1
  %44 = call ptr @strncpy(ptr noundef nonnull dereferenceable(1) %7, ptr noundef nonnull dereferenceable(1) %39, i64 noundef 2) #6
  br label %45

45:                                               ; preds = %.lr.ph, %.lr.ph._crit_edge
  %.1121 = phi i32 [ %43, %.lr.ph._crit_edge ], [ %.0120135, %.lr.ph ]
  %.1 = phi i32 [ %42, %.lr.ph._crit_edge ], [ %.0119136, %.lr.ph ]
  %indvars.iv.next = add nuw nsw i64 %indvars.iv, 1
  %exitcond.not = icmp eq i64 %indvars.iv.next, %wide.trip.count
  br i1 %exitcond.not, label %._crit_edge, label %.lr.ph, !llvm.loop !20

._crit_edge:                                      ; preds = %45, %25
  %.0120.lcssa = phi i32 [ 1, %25 ], [ %.1121, %45 ]
  %46 = load ptr, ptr %8, align 8, !tbaa !9
  %47 = call ptr @search_pocket(ptr noundef nonnull %12, ptr noundef %46, ptr noundef nonnull %10) #6
  %48 = icmp eq ptr %47, null
  br i1 %48, label %49, label %52

49:                                               ; preds = %._crit_edge
  %50 = load ptr, ptr @stdout, align 8, !tbaa !15
  %51 = call i32 (ptr, ptr, ...) @fprintf(ptr noundef %50, ptr noundef nonnull @.str.9, ptr noundef %0) #6
  br label %122

52:                                               ; preds = %._crit_edge
  call void @write_out_fpocket(ptr noundef nonnull %47, ptr noundef nonnull %12, ptr noundef %0) #6
  %53 = getelementptr inbounds i8, ptr %47, i64 32
  %54 = load ptr, ptr %53, align 8, !tbaa !22
  %55 = call ptr @allocate_s_desc() #6
  %56 = call ptr @get_explicit_desc(ptr noundef nonnull %10, ptr noundef %54, ptr noundef nonnull %29, i32 noundef %30, ptr noundef nonnull %2, ptr noundef nonnull %5, ptr noundef %55)
  %57 = load ptr, ptr %8, align 8, !tbaa !9
  %58 = getelementptr inbounds i8, ptr %57, i64 14092
  %59 = load i32, ptr %58, align 4, !tbaa !25
  %60 = call float @get_mol_volume_ptr(ptr noundef nonnull %29, i32 noundef %30, i32 noundef %59) #6
  %61 = load ptr, ptr %3, align 8, !tbaa !15
  call void @write_pocket_desc(ptr noundef %0, ptr noundef %1, ptr noundef %55, float noundef %60, float noundef 1.000000e+02, float noundef 0.000000e+00, float noundef 1.000000e+00, float noundef 1.000000e+00, ptr noundef %61)
  %.0143 = load ptr, ptr %47, align 8, !tbaa !15
  %.not144 = icmp eq ptr %.0143, null
  br i1 %.not144, label %._crit_edge149, label %.lr.ph148

.lr.ph148:                                        ; preds = %52
  %62 = icmp sgt i32 %30, 0
  %wide.trip.count154 = zext nneg i32 %30 to i64
  %exitcond155.peel.not = icmp eq i32 %30, 1
  br label %63

63:                                               ; preds = %.lr.ph148, %._crit_edge141
  %.0146 = phi ptr [ %.0143, %.lr.ph148 ], [ %.0, %._crit_edge141 ]
  %.0124145 = phi float [ 0.000000e+00, %.lr.ph148 ], [ %.1125.lcssa, %._crit_edge141 ]
  %64 = getelementptr inbounds i8, ptr %.0146, i64 16
  %65 = load ptr, ptr %64, align 8, !tbaa !27
  %66 = getelementptr inbounds i8, ptr %65, i64 8
  %67 = load ptr, ptr %66, align 8, !tbaa !29
  %68 = call ptr @get_vert_contacted_atms(ptr noundef %67, ptr noundef nonnull %6) #6
  %69 = load i32, ptr %5, align 4, !tbaa !5
  %70 = load i32, ptr %6, align 4, !tbaa !5
  %71 = call float @atm_corsp(ptr noundef %56, i32 noundef %69, ptr noundef %68, i32 noundef %70) #6
  br i1 %62, label %72, label %._crit_edge141

72:                                               ; preds = %63
  %73 = load ptr, ptr %29, align 8, !tbaa !15
  %74 = getelementptr inbounds i8, ptr %73, i64 20
  %75 = load float, ptr %74, align 4, !tbaa !31
  %76 = getelementptr inbounds i8, ptr %73, i64 24
  %77 = load float, ptr %76, align 8, !tbaa !32
  %78 = getelementptr inbounds i8, ptr %73, i64 28
  %79 = load float, ptr %78, align 4, !tbaa !33
  %80 = load ptr, ptr %64, align 8, !tbaa !27
  %81 = getelementptr inbounds i8, ptr %80, i64 32
  %82 = load float, ptr %81, align 8, !tbaa !34
  %83 = getelementptr inbounds i8, ptr %80, i64 36
  %84 = load float, ptr %83, align 4, !tbaa !34
  %85 = getelementptr inbounds i8, ptr %80, i64 40
  %86 = load float, ptr %85, align 8, !tbaa !34
  %87 = call float @dist(float noundef %75, float noundef %77, float noundef %79, float noundef %82, float noundef %84, float noundef %86) #6
  br i1 %exitcond155.peel.not, label %._crit_edge141, label %.lr.ph140.peel.next

.lr.ph140.peel.next:                              ; preds = %72, %.lr.ph140.peel.next
  %indvars.iv151 = phi i64 [ %indvars.iv.next152, %.lr.ph140.peel.next ], [ 1, %72 ]
  %.1125137 = phi float [ %.2, %.lr.ph140.peel.next ], [ %87, %72 ]
  %88 = getelementptr inbounds ptr, ptr %29, i64 %indvars.iv151
  %89 = load ptr, ptr %88, align 8, !tbaa !15
  %90 = getelementptr inbounds i8, ptr %89, i64 20
  %91 = load float, ptr %90, align 4, !tbaa !31
  %92 = getelementptr inbounds i8, ptr %89, i64 24
  %93 = load float, ptr %92, align 8, !tbaa !32
  %94 = getelementptr inbounds i8, ptr %89, i64 28
  %95 = load float, ptr %94, align 4, !tbaa !33
  %96 = load ptr, ptr %64, align 8, !tbaa !27
  %97 = getelementptr inbounds i8, ptr %96, i64 32
  %98 = load float, ptr %97, align 8, !tbaa !34
  %99 = getelementptr inbounds i8, ptr %96, i64 36
  %100 = load float, ptr %99, align 4, !tbaa !34
  %101 = getelementptr inbounds i8, ptr %96, i64 40
  %102 = load float, ptr %101, align 8, !tbaa !34
  %103 = call float @dist(float noundef %91, float noundef %93, float noundef %95, float noundef %98, float noundef %100, float noundef %102) #6
  %104 = fcmp olt float %103, %.1125137
  %.2 = select i1 %104, float %103, float %.1125137
  %indvars.iv.next152 = add nuw nsw i64 %indvars.iv151, 1
  %exitcond155.not = icmp eq i64 %indvars.iv.next152, %wide.trip.count154
  br i1 %exitcond155.not, label %._crit_edge141, label %.lr.ph140.peel.next, !llvm.loop !35

._crit_edge141:                                   ; preds = %.lr.ph140.peel.next, %72, %63
  %.1125.lcssa = phi float [ %.0124145, %63 ], [ %87, %72 ], [ %.2, %.lr.ph140.peel.next ]
  %105 = load ptr, ptr %64, align 8, !tbaa !27
  %106 = call ptr @get_pocket_pvertices(ptr noundef %105) #6
  %107 = load i32, ptr %15, align 4, !tbaa !13
  %108 = load ptr, ptr %64, align 8, !tbaa !27
  %109 = getelementptr inbounds i8, ptr %108, i64 48
  %110 = load i32, ptr %109, align 8, !tbaa !37
  %111 = call float @count_atm_prop_vert_neigh(ptr noundef nonnull %29, i32 noundef %107, ptr noundef %106, i32 noundef %110, float noundef 3.000000e+00, i32 noundef %.0120.lcssa) #6
  %112 = load i32, ptr %15, align 4, !tbaa !13
  %113 = load ptr, ptr %64, align 8, !tbaa !27
  %114 = getelementptr inbounds i8, ptr %113, i64 48
  %115 = load i32, ptr %114, align 8, !tbaa !37
  %116 = call float @count_pocket_lig_vert_ovlp(ptr noundef nonnull %29, i32 noundef %112, ptr noundef %106, i32 noundef %115, float noundef 3.000000e+00) #6
  %117 = fcmp ogt float %71, 4.000000e+01
  %118 = fcmp olt float %.1125.lcssa, 4.000000e+00
  %or.cond133 = select i1 %117, i1 true, i1 %118
  %119 = load ptr, ptr %64, align 8, !tbaa !27
  %120 = load ptr, ptr %119, align 8, !tbaa !38
  %..v = select i1 %or.cond133, i64 8, i64 16
  %. = getelementptr inbounds i8, ptr %3, i64 %..v
  %121 = load ptr, ptr %., align 8, !tbaa !15
  call void @write_pocket_desc(ptr noundef %0, ptr noundef %1, ptr noundef %120, float noundef %60, float noundef %71, float noundef %.1125.lcssa, float noundef %111, float noundef %116, ptr noundef %121)
  call void @my_free(ptr noundef %68) #6
  call void @my_free(ptr noundef %106) #6
  %.0 = load ptr, ptr %.0146, align 8, !tbaa !15
  %.not = icmp eq ptr %.0, null
  br i1 %.not, label %._crit_edge149, label %63, !llvm.loop !39

._crit_edge149:                                   ; preds = %._crit_edge141, %52
  call void @c_lst_pocket_free(ptr noundef nonnull %47) #6
  call void @my_free(ptr noundef %56) #6
  call void @my_free(ptr noundef %55) #6
  call void @free_pdb_atoms(ptr noundef nonnull %10) #6
  call void @free_pdb_atoms(ptr noundef nonnull %12) #6
  br label %122

122:                                              ; preds = %._crit_edge149, %49
  call void @llvm.lifetime.end.p0(i64 2, ptr nonnull %7) #6
  br label %123

123:                                              ; preds = %.thread, %22, %122
  call void @llvm.lifetime.end.p0(i64 4, ptr nonnull %6) #6
  call void @llvm.lifetime.end.p0(i64 4, ptr nonnull %5) #6
  ret void
}

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

declare ptr @rpdb_open(ptr noundef, ptr noundef, i32 noundef, i32 noundef, ptr noundef) local_unnamed_addr #3

declare void @rpdb_read(ptr noundef, ptr noundef, i32 noundef, i32 noundef, ptr noundef) local_unnamed_addr #3

; Function Attrs: mustprogress nofree nounwind willreturn memory(argmem: readwrite)
declare ptr @strncpy(ptr noalias noundef returned writeonly, ptr noalias nocapture noundef readonly, i64 noundef) local_unnamed_addr #4

; Function Attrs: mustprogress nofree nounwind willreturn memory(argmem: read)
declare i32 @strcmp(ptr nocapture noundef, ptr nocapture noundef) local_unnamed_addr #5

declare ptr @search_pocket(ptr noundef, ptr noundef, ptr noundef) local_unnamed_addr #3

declare void @write_out_fpocket(ptr noundef, ptr noundef, ptr noundef) local_unnamed_addr #3

declare ptr @allocate_s_desc() local_unnamed_addr #3

; Function Attrs: nounwind uwtable
declare dso_local ptr @get_explicit_desc(ptr noundef, ptr noundef, ptr noundef, i32 noundef, ptr noundef, ptr noundef, ptr noundef) local_unnamed_addr #2

declare float @get_mol_volume_ptr(ptr noundef, i32 noundef, i32 noundef) local_unnamed_addr #3

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

declare ptr @get_vert_contacted_atms(ptr noundef, ptr noundef) local_unnamed_addr #3

declare float @atm_corsp(ptr noundef, i32 noundef, ptr noundef, i32 noundef) local_unnamed_addr #3

declare float @dist(float noundef, float noundef, float noundef, float noundef, float noundef, float noundef) local_unnamed_addr #3

declare ptr @get_pocket_pvertices(ptr noundef) local_unnamed_addr #3

declare float @count_atm_prop_vert_neigh(ptr noundef, i32 noundef, ptr noundef, i32 noundef, float noundef, i32 noundef) local_unnamed_addr #3

declare float @count_pocket_lig_vert_ovlp(ptr noundef, i32 noundef, ptr noundef, i32 noundef, float noundef) local_unnamed_addr #3

declare void @my_free(ptr noundef) local_unnamed_addr #3

declare void @c_lst_pocket_free(ptr noundef) local_unnamed_addr #3

declare void @free_pdb_atoms(ptr noundef) local_unnamed_addr #3

attributes #0 = { mustprogress nocallback nofree nosync nounwind willreturn memory(argmem: readwrite) }
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 = { 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 = { "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 = { mustprogress nofree nounwind willreturn memory(argmem: readwrite) "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 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 #6 = { nounwind }
attributes #7 = { nounwind willreturn memory(read) }

!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 = !{!"int", !7, i64 0}
!7 = !{!"omnipotent char", !8, i64 0}
!8 = !{!"Simple C/C++ TBAA"}
!9 = !{!10, !11, i64 56}
!10 = !{!"s_dparams", !11, i64 0, !11, i64 8, !11, i64 16, !11, i64 24, !11, i64 32, !12, i64 40, !6, i64 44, !6, i64 48, !11, i64 56}
!11 = !{!"any pointer", !7, i64 0}
!12 = !{!"float", !7, i64 0}
!13 = !{!14, !6, i64 84}
!14 = !{!"s_pdb", !11, i64 0, !11, i64 8, !11, i64 16, !11, i64 24, !11, i64 32, !11, i64 40, !11, i64 48, !11, i64 56, !11, i64 64, !6, i64 72, !6, i64 76, !6, i64 80, !6, i64 84, !6, i64 88, !12, i64 92, !12, i64 96, !12, i64 100, !12, i64 104, !12, i64 108, !12, i64 112, !7, i64 116, !7, i64 199, !12, i64 700, !12, i64 704, !12, i64 708, !6, i64 712, !6, i64 716}
!15 = !{!11, !11, i64 0}
!16 = !{!14, !11, i64 40}
!17 = !{!18, !6, i64 96}
!18 = !{!"s_atm", !6, i64 0, !12, i64 4, !12, i64 8, !12, i64 12, !12, i64 16, !12, i64 20, !12, i64 24, !12, i64 28, !7, i64 32, !7, i64 37, !7, i64 44, !7, i64 60, !7, i64 76, !7, i64 79, !6, i64 88, !6, i64 92, !6, i64 96, !6, i64 100, !6, i64 104, !6, i64 108, !6, i64 112, !12, i64 116, !12, i64 120, !12, i64 124, !12, i64 128, !12, i64 132, !12, i64 136, !12, i64 140, !7, i64 144, !7, i64 145, !12, i64 148, !12, i64 152, !12, i64 156, !12, i64 160, !19, i64 164, !11, i64 168, !6, i64 176}
!19 = !{!"short", !7, i64 0}
!20 = distinct !{!20, !21}
!21 = !{!"llvm.loop.mustprogress"}
!22 = !{!23, !11, i64 32}
!23 = !{!"c_lst_pockets", !11, i64 0, !11, i64 8, !11, i64 16, !24, i64 24, !11, i64 32}
!24 = !{!"long", !7, i64 0}
!25 = !{!26, !6, i64 14092}
!26 = !{!"s_fparams", !7, i64 0, !7, i64 2000, !7, i64 4000, !7, i64 6000, !11, i64 14000, !11, i64 14008, !11, i64 14016, !6, i64 14024, !6, i64 14028, !11, i64 14032, !11, i64 14040, !11, i64 14048, !7, i64 14056, !7, i64 14057, !6, i64 14060, !6, i64 14064, !19, i64 14068, !6, i64 14072, !6, i64 14076, !6, i64 14080, !19, i64 14084, !6, i64 14088, !6, i64 14092, !6, i64 14096, !19, i64 14100, !12, i64 14104, !12, i64 14108, !12, i64 14112, !12, i64 14116, !12, i64 14120, !7, i64 14128, !19, i64 14288, !19, i64 14290, !7, i64 14296, !6, i64 14456, !7, i64 14460}
!27 = !{!28, !11, i64 16}
!28 = !{!"node_pocket", !11, i64 0, !11, i64 8, !11, i64 16}
!29 = !{!30, !11, i64 8}
!30 = !{!"s_pocket", !11, i64 0, !11, i64 8, !12, i64 16, !12, i64 20, !12, i64 24, !12, i64 28, !7, i64 32, !6, i64 44, !6, i64 48, !6, i64 52, !6, i64 56}
!31 = !{!18, !12, i64 20}
!32 = !{!18, !12, i64 24}
!33 = !{!18, !12, i64 28}
!34 = !{!12, !12, i64 0}
!35 = distinct !{!35, !21, !36}
!36 = !{!"llvm.loop.peeled.count", i32 1}
!37 = !{!30, !6, i64 48}
!38 = !{!30, !11, i64 0}
!39 = distinct !{!39, !21}


; Effective O3 passes: BDCEPass,CorrelatedValuePropagationPass,EarlyCSEPass,GVNPass,GlobalOptPass,IndVarSimplifyPass,InferFunctionAttrsPass,InstCombinePass,InstSimplifyPass,JumpThreadingPass,LCSSAPass,LICMPass,LoopFullUnrollPass,LoopRotatePass,LoopSimplifyPass,LoopUnrollPass,PostOrderFunctionAttrsPass,SCCPPass,SROAPass,SimplifyCFGPass,TailCallElimPass