Updates to resolve MSVC warnings and improve MSVC build flags

GOMC-WSU · Dec 3, 2024 · 713622a · 713622a
1 parent 64f8f80
commit 713622a
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Showing 31 changed files with 27 additions and 91 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -47,6 +47,7 @@ if(GOMC_ASAN)
    set(CMAKE_CLANG_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS} -fsanitize=address -fno-omit-frame-pointer)
    set(CMAKE_CLANG_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS} "SHELL:-Xcompiler -fsanitize=address" "SHELL:-Xcompiler -fno-omit-frame-pointer")
    set(CMAKE_CLANG_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS} -fsanitize=address -fno-omit-frame-pointer)
+   set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} /fsanitize=address")
 endif()
 
 # find OpenMP and set it up
@@ -94,12 +95,12 @@ elseif ("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
     set(CMAKE_GPU_COMP_FLAGS "${CMAKE_CLANG_CUDA_COMP_FLAGS}")
     set(CMAKE_LINK_FLAGS "${CMAKE_CLANG_LINK_FLAGS}")
 elseif ("${CMAKE_CXX_COMPILER_ID}" MATCHES "MSVC")
-    set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1")
-    set(CMAKE_CXX_FLAGS_DEBUG_INIT "${CMAKE_CXX_FLAGS_DEBUG_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1")
-    set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O1 /Ob1 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /Ob2 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELEASE_INIT "${CMAKE_CXX_FLAGS_RELEASE_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /Ob2 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT "${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /Zi /O2 /Ob1 /D NDEBUG")
+    set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1 /D_USE_MATH_DEFINES")
+    set(CMAKE_CXX_FLAGS_DEBUG_INIT "${CMAKE_CXX_FLAGS_DEBUG_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1 /D_USE_MATH_DEFINES")
+    set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O1 /Ob1 /D NDEBUG /D_USE_MATH_DEFINES")
+    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /D NDEBUG /D_USE_MATH_DEFINES")
+    set(CMAKE_CXX_FLAGS_RELEASE_INIT "${CMAKE_CXX_FLAGS_RELEASE_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /D NDEBUG /D_USE_MATH_DEFINES")
+    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT "${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /Zi /O2 /Ob1 /D NDEBUG /D_USE_MATH_DEFINES")
 endif()
 
 # Set Source and Header files

diff --git a/lib/BasicTypes.h b/lib/BasicTypes.h
@@ -8,7 +8,13 @@ along with this program, also can be found at
 #ifndef BASIC_TYPES_H
 #define BASIC_TYPES_H
 
+// Standard way to get pi constant on most platforms
+// Needs to be defined _before_ including cmath
+// so that the PI constants come from cmath
+#ifndef _USE_MATH_DEFINES
 #define _USE_MATH_DEFINES
+#endif
+
 #include <cmath>
 #include <cstddef>
 #include <fstream>

diff --git a/lib/GeomLib.h b/lib/GeomLib.h
@@ -8,12 +8,6 @@ along with this program, also can be found at
 #ifndef GEOM_LIB_H
 #define GEOM_LIB_H
 
-// Standard way to get pi constant on most platforms
-// Needs to be defined _before_ including cmath
-// so that the PI constants come from cmath
-//#define _USE_MATH_DEFINES
-//#include <cmath>  //For sqrt, fabs, M_PI
-
 #include "BasicTypes.h" //For uint, XYZ
 #include "XYZArray.h"
 #include <limits> //for double limits
@@ -43,9 +37,6 @@ along with this program, also can be found at
 #define M_PI_4                                                                 \
   0.785398163397448309615660845819875721049292349843776455243736148076954101572
 #endif
-#ifndef M_2_SQRTPI
-#define M_2_SQRTPI 2.0 / std::sqrt(M_PI)
-#endif
 
 #define DEG_TO_RAD (M_PI / 180.0)
 #define RAD_TO_DEG (180.0 * M_1_PI) // Same as 180/PI

diff --git a/src/FFAngles.h b/src/FFAngles.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef FF_ANGLES_H
 #define FF_ANGLES_H
 
-#include <cmath>
-
 #include "BasicTypes.h" //For "uint"
 #include "FFSetup.h"    //For initialization data
 #include "NumLib.h"     //For "Sq" function

diff --git a/src/FFDihedrals.h b/src/FFDihedrals.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef FF_DIHEDRALS_H
 #define FF_DIHEDRALS_H
 
-#include <cmath> //cos, pow
-
 #include "BasicTypes.h"      //For "uint"
 #include "FFConst.h"         //GetRot
 #include "NumLib.h"          //Sq

diff --git a/src/Forcefield.cpp b/src/Forcefield.cpp
@@ -12,8 +12,6 @@ along with this program, also can be found at
 #include "FFSwitch.h"
 #include "FFSwitchMartini.h"
 #include "Setup.h"
-#define _USE_MATH_DEFINES
-#include <cmath>
 
 Forcefield::Forcefield() {
   particles = NULL;

diff --git a/src/MersenneTwister.h b/src/MersenneTwister.h
@@ -58,6 +58,10 @@
 #ifndef MERSENNETWISTER_H
 #define MERSENNETWISTER_H
 
+#ifndef _USE_MATH_DEFINES
+#define _USE_MATH_DEFINES
+#endif
+
 // Not thread safe (unless auto-initialization is avoided and each thread has
 // its own MTRand object)
 

diff --git a/src/MoveSettings.cpp b/src/MoveSettings.cpp
@@ -6,9 +6,6 @@ along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
 #include "MoveSettings.h" //header spec
-
-#include <cmath>
-
 #include "BoxDimensions.h" //For axis sizes
 #include "BoxDimensionsNonOrth.h"
 #include "GeomLib.h"    //For M_PI

diff --git a/src/PRNG.h b/src/PRNG.h
@@ -11,8 +11,6 @@ along with this program, also can be found at
 #include <cstdlib>
 #include <fstream>
 #include <iostream>
-#define _USE_MATH_DEFINES
-#include <cmath>
 #include <cstdlib>
 #include <fstream>
 #include <iostream>

diff --git a/src/XYZArray.h b/src/XYZArray.h
@@ -12,7 +12,6 @@ along with this program, also can be found at
 #include <string.h> //for memset, memcpy, etc.
 
 #include <algorithm> //for swap pre-c++11 compilers
-#include <cmath>
 #include <utility> //for swap (most modern compilers)
 
 #include "BasicTypes.h"

diff --git a/src/cbmc/DCFreeCycle.cpp b/src/cbmc/DCFreeCycle.cpp
@@ -5,11 +5,7 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCFreeCycle.h"
-
-#include <cmath>
-
 #include "DCData.h"
 #include "Forcefield.h"
 #include "MolSetup.h"

diff --git a/src/cbmc/DCFreeCycleSeed.cpp b/src/cbmc/DCFreeCycleSeed.cpp
@@ -5,11 +5,7 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCFreeCycleSeed.h"
-
-#include <cmath>
-
 #include "DCData.h"
 #include "Forcefield.h"
 #include "MolSetup.h"

diff --git a/src/cbmc/DCFreeHedron.cpp b/src/cbmc/DCFreeHedron.cpp
@@ -5,11 +5,7 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCFreeHedron.h"
-
-#include <cmath>
-
 #include "DCData.h"
 #include "Forcefield.h"
 #include "MolSetup.h"

diff --git a/src/cbmc/DCFreeHedronSeed.cpp b/src/cbmc/DCFreeHedronSeed.cpp
@@ -5,11 +5,7 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCFreeHedronSeed.h"
-
-#include <cmath>
-
 #include "DCData.h"
 #include "Forcefield.h"
 #include "MolSetup.h"

diff --git a/src/cbmc/DCHedron.cpp b/src/cbmc/DCHedron.cpp
@@ -5,11 +5,9 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCHedron.h"
 
 #include <cassert>
-#include <cmath>
 #include <numeric>
 
 #include "DCData.h"
@@ -91,7 +89,7 @@ void DCHedron::SetBondOld(double const *bondLen, double const &anchBond) {
   anchorBondOld = anchBond;
 }
 
-double DCHedron::GetWeight() {
+double DCHedron::GetWeight() const {
   double result = 1;
   for (uint i = 0; i < nBonds; ++i) {
     result *= thetaWeight[i];

diff --git a/src/cbmc/DCHedron.h b/src/cbmc/DCHedron.h
@@ -29,12 +29,12 @@ class DCHedron {
   uint Bonded(uint i) const { return bonded[i]; }
   double Theta(uint i) const { return theta[i]; }
   double Phi(uint i) const { return phi[i]; }
-  double GetWeight();
-  double GetEnergy() { return bendEnergy; }
-  double GetNonBondedEn() { return oneThree; }
-  uint NumBond() { return nBonds; }
-  uint Focus() { return focus; }
-  uint Prev() { return prev; }
+  double GetWeight() const;
+  double GetEnergy() const { return bendEnergy; }
+  double GetNonBondedEn() const { return oneThree; }
+  uint NumBond() const { return nBonds; }
+  uint Focus() const { return focus; }
+  uint Prev() const { return prev; }
 
   // need to go to private
   uint bonded[MAX_BONDS];

diff --git a/src/cbmc/DCHedronCycle.cpp b/src/cbmc/DCHedronCycle.cpp
@@ -5,11 +5,9 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCHedronCycle.h"
 
 #include <cassert>
-#include <cmath>
 #include <numeric>
 
 #include "DCData.h"

diff --git a/src/cbmc/DCLinkedCycle.cpp b/src/cbmc/DCLinkedCycle.cpp
@@ -5,11 +5,9 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCLinkedCycle.h"
 
 #include <cassert>
-#include <cmath>
 #include <numeric>
 
 #include "DCData.h"

diff --git a/src/cbmc/DCLinkedHedron.cpp b/src/cbmc/DCLinkedHedron.cpp
@@ -5,11 +5,9 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCLinkedHedron.h"
 
 #include <cassert>
-#include <cmath>
 #include <numeric>
 
 #include "DCData.h"

diff --git a/src/cbmc/DCRotateCOM.cpp b/src/cbmc/DCRotateCOM.cpp
@@ -5,11 +5,7 @@ A copy of the MIT License can be found in License.txt
 along with this program, also can be found at
 <https://opensource.org/licenses/MIT>.
 ********************************************************************************/
-#define _USE_MATH_DEFINES
 #include "DCRotateCOM.h"
-
-#include <cmath>
-
 #include "DCData.h"
 #include "Forcefield.h"
 #include "MolSetup.h"

diff --git a/src/cbmc/TrialMol.cpp b/src/cbmc/TrialMol.cpp
@@ -8,15 +8,10 @@ along with this program, also can be found at
 #include "TrialMol.h"
 
 #include <algorithm>
-#include <cmath>   //for sin, cos, atan2
 #include <utility> //swap
 
-#include "BasicTypes.h"
 #include "BoxDimensions.h"
-#include "EnergyTypes.h"
 #include "GeomLib.h" //for Theta
-#include "MoleculeKind.h"
-#include "XYZArray.h"
 #ifndef NDEBUG
 #include <iostream>
 #endif

diff --git a/src/moves/IntraMoleculeExchange1.h b/src/moves/IntraMoleculeExchange1.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef INTRAMOLECULEEXCHANGE1_H
 #define INTRAMOLECULEEXCHANGE1_H
 
-#include <cmath>
-
 #include "GeomLib.h"
 #include "MoveBase.h"
 #include "TrialMol.h"

diff --git a/src/moves/IntraMoleculeExchange2.h b/src/moves/IntraMoleculeExchange2.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef INTRAMOLECULEEXCHANGE2_H
 #define INTRAMOLECULEEXCHANGE2_H
 
-#include <cmath>
-
 #include "GeomLib.h"
 #include "IntraMoleculeExchange1.h"
 #include "TrialMol.h"

diff --git a/src/moves/IntraMoleculeExchange3.h b/src/moves/IntraMoleculeExchange3.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef INTRAMOLECULEEXCHANGE3_H
 #define INTRAMOLECULEEXCHANGE3_H
 
-#include <cmath>
-
 #include "GeomLib.h"
 #include "IntraMoleculeExchange1.h"
 #include "TrialMol.h"

diff --git a/src/moves/IntraTargetedSwap.h b/src/moves/IntraTargetedSwap.h
@@ -8,9 +8,6 @@ along with this program, also can be found at
 #ifndef INTRATARGETEDSWAP_H
 #define INTRATARGETEDSWAP_H
 
-#include <cmath>
-#include <queue>
-
 #include "ConfigSetup.h"
 #include "FloydWarshallCycle.h"
 #include "GeomLib.h"
@@ -19,6 +16,8 @@ along with this program, also can be found at
 #include "TargetedSwap.h" // for enum PBC Struct TSwapParam defined in there
 #include "TrialMol.h"
 
+#include <queue>
+
 struct BondList;
 
 class IntraTargetedSwap : public MoveBase {

diff --git a/src/moves/MoleculeExchange1.h b/src/moves/MoleculeExchange1.h
@@ -9,9 +9,6 @@ along with this program, also can be found at
 #define MOLECULEEXCHANGE1_H
 
 #if ENSEMBLE == GCMC || ENSEMBLE == GEMC
-
-#include <cmath>
-
 #include "GeomLib.h"
 #include "MoveBase.h"
 #include "TrialMol.h"

diff --git a/src/moves/MoleculeExchange2.h b/src/moves/MoleculeExchange2.h
@@ -9,9 +9,6 @@ along with this program, also can be found at
 #define MOLECULEEXCHANGE2_H
 
 #if ENSEMBLE == GCMC || ENSEMBLE == GEMC
-
-#include <cmath>
-
 #include "GeomLib.h"
 #include "MoleculeExchange1.h"
 #include "TrialMol.h"

diff --git a/src/moves/MoleculeExchange3.h b/src/moves/MoleculeExchange3.h
@@ -9,9 +9,6 @@ along with this program, also can be found at
 #define MOLECULEEXCHANGE3_H
 
 #if ENSEMBLE == GCMC || ENSEMBLE == GEMC
-
-#include <cmath>
-
 #include "GeomLib.h"
 #include "MoleculeExchange1.h"
 #include "TrialMol.h"

diff --git a/src/moves/MultiParticle.h b/src/moves/MultiParticle.h
@@ -8,9 +8,6 @@ along with this program, also can be found at
 #ifndef MULTIPARTICLE_H
 #define MULTIPARTICLE_H
 
-#include <cmath>
-#include <fstream>
-
 #include "MoveBase.h"
 #include "Random123Wrapper.h"
 #include "StaticVals.h"
@@ -19,6 +16,7 @@ along with this program, also can be found at
 #include "TransformParticlesCUDAKernel.cuh"
 #include "VariablesCUDA.cuh"
 #endif
+#include <fstream>
 
 #define MIN_FORCE 1E-12
 #define MAX_FORCE 30

diff --git a/src/moves/MultiParticleBrownianMotion.h b/src/moves/MultiParticleBrownianMotion.h
@@ -8,8 +8,6 @@ along with this program, also can be found at
 #ifndef MULTIPARTICLEBROWNIANMOTION_H
 #define MULTIPARTICLEBROWNIANMOTION_H
 
-#include <cmath>
-
 #include "MoveBase.h"
 #include "Random123Wrapper.h"
 #include "StaticVals.h"

diff --git a/src/moves/TargetedSwap.h b/src/moves/TargetedSwap.h
@@ -40,7 +40,6 @@ struct TSwapParam {
 
 #if ENSEMBLE == GCMC || ENSEMBLE == GEMC
 
-#include <cmath>
 #include <queue>
 
 #include "ConfigSetup.h"