Avoid C preprocessor macros (#3138)

Code/DataStructs/BitOps.cpp

@@ -871,14 +871,14 @@ template RDKIT_DATASTRUCTS_EXPORT void UpdateBitVectFromBinaryText(ExplicitBitVe
 #include <intrin.h>
 #ifdef _WIN64
 #define BUILTIN_POPCOUNT_INSTR __popcnt64
-#define BUILTIN_POPCOUNT_TYPE boost::uint64_t
+using BUILTIN_POPCOUNT_TYPE = boost::uint64_t;
 #else
 #define BUILTIN_POPCOUNT_INSTR __popcnt
-#define BUILTIN_POPCOUNT_TYPE std::uint32_t
+using BUILTIN_POPCOUNT_TYPE = std::uint32_t;
 #endif
 #else
 #define BUILTIN_POPCOUNT_INSTR __builtin_popcountll
-#define BUILTIN_POPCOUNT_TYPE boost::uint64_t
+using BUILTIN_POPCOUNT_TYPE = boost::uint64_t;
 #endif
 
 // the Bitmap Tanimoto and Dice similarity code is adapted

Code/Demos/RDKit/Basement/TemplEnum/TemplEnumTools.cpp

@@ -7,7 +7,6 @@
 #include <Geometry/Transform3D.h>
 #include <GraphMol/MolTransforms/MolTransforms.h>
 #include <GraphMol/FileParsers/FileParsers.h>
-#define FEQ(_a_, _b_) (fabs((_a_) - (_b_)) < 1e-4)
 
 namespace TemplateEnum {
 using namespace RDKit;

Code/Geometry/UniformGrid3D.cpp

@@ -16,8 +16,9 @@
 #include <fstream>
 #include <cstdint>
 
-#define OFFSET_TOL 1.e-8
-#define SPACING_TOL 1.e-8
+constexpr double OFFSET_TOL = 1.e-8;
+constexpr double SPACING_TOL = 1.e-8;
+
 using namespace RDKit;
 
 namespace RDGeom {

Code/GraphMol/FileParsers/PDBParser.cpp

@@ -32,8 +32,7 @@ namespace RDKit {
 
 namespace {
 
-// This is a macro to allow its use for C++ constants
-#define BCNAM(A, B, C) (((A) << 16) | ((B) << 8) | (C))
+constexpr int BCNAM(char A, char B, char C) { return (A << 16) | (B << 8) | C; }
 
 Atom *PDBAtomFromSymbol(const char *symb) {
   PRECONDITION(symb, "bad char ptr");

Code/GraphMol/FileParsers/ProximityBonds.cpp

@@ -160,11 +160,11 @@ for (int j=0; j<count; j++) {
 }
 */
 
-#define HASHSIZE 1024
-#define HASHMASK 1023
-#define HASHX 571
-#define HASHY 127
-#define HASHZ 3
+constexpr int HASHSIZE = 1024;
+constexpr int HASHMASK = 1023;
+constexpr int HASHX = 571;
+constexpr int HASHY = 127;
+constexpr int HASHZ = 3;
 
 static void ConnectTheDots_Large(RWMol *mol, unsigned int flags) {
   int HashTable[HASHSIZE];
@@ -263,8 +263,10 @@ void ConnectTheDots(RWMol *mol, unsigned int flags) {
 }
 
 // These are macros to allow their use in C++ constants
-#define BCNAM(A, B, C) (((A) << 16) | ((B) << 8) | (C))
-#define BCATM(A, B, C, D) (((A) << 24) | ((B) << 16) | ((C) << 8) | (D))
+constexpr int BCNAM(char A, char B, char C) { return (A << 16) | (B << 8) | C; }
+constexpr int BCATM(char A, char B, char C, char D) {
+  return (A << 24) | (B << 16) | (C << 8) | D;
+}
 
 static bool StandardPDBDoubleBond(unsigned int rescode, unsigned int atm1,
                                   unsigned int atm2) {

Code/GraphMol/MolAlign/O3AAlignMolecules.cpp

@@ -26,7 +26,7 @@
 #include <future>
 #endif
 
-#define square(x) ((x) * (x))
+double square(double x) { return x * x; }
 
 namespace RDKit {
 namespace MolAlign {
@@ -663,7 +663,7 @@ void LAP::computeCostMatrix(const ROMol &prbMol, const MolHistogram &prbHist,
           if ((!rhyk) && (!phxk)) {
             continue;
           }
-          hSum += (double)square(rhyk - phxk) / (double)(rhyk + phxk);
+          hSum += square(rhyk - phxk) / (rhyk + phxk);
         }
         d_cost[y][x] = (*costFunc)(j, i, hSum, data);
       }

Code/GraphMol/MolTransforms/MolTransforms.cpp

@@ -18,7 +18,7 @@
 #include <boost/dynamic_bitset.hpp>
 #include <RDGeneral/Exceptions.h>
 
-#define EIGEN_TOLERANCE 5.0e-2
+constexpr double EIGEN_TOLERANCE = 5.0e-2;
 namespace MolTransforms {
 
 using namespace RDKit;

Code/Numerics/Alignment/AlignPoints.cpp

@@ -14,7 +14,7 @@
 #include <Geometry/Transform3D.h>
 #include <Numerics/Vector.h>
 
-#define TOLERANCE 1.e-6
+constexpr double TOLERANCE = 1.e-6;
 
 namespace RDNumeric {
 

Code/Numerics/Conrec.h

@@ -43,9 +43,6 @@ inline void Contour(const double *d, size_t ilb, size_t iub, size_t jlb,
   PRECONDITION(iub > ilb, "bad bounds");
   PRECONDITION(jub > jlb, "bad bounds");
 
-#define xsect(p1, p2) (h[p2] * xh[p1] - h[p1] * xh[p2]) / (h[p2] - h[p1])
-#define ysect(p1, p2) (h[p2] * yh[p1] - h[p1] * yh[p2]) / (h[p2] - h[p1])
-
   int m1, m2, m3, case_value;
   double dmin, dmax, x1 = 0, x2 = 0, y1 = 0, y2 = 0;
   int i, j, m;
@@ -60,6 +57,13 @@ inline void Contour(const double *d, size_t ilb, size_t iub, size_t jlb,
   double temp1, temp2;
   size_t ny = jub - jlb + 1;
 
+  auto xsect = [&](int p1, int p2) {
+    return (h[p2] * xh[p1] - h[p1] * xh[p2]) / (h[p2] - h[p1]);
+  };
+  auto ysect = [&](int p1, int p2) {
+    return (h[p2] * yh[p1] - h[p1] * yh[p2]) / (h[p2] - h[p1]);
+  };
+
   for (j = (jub - 1); j >= (int)jlb; j--) {
     for (i = ilb; i <= (int)iub - 1; i++) {
       temp1 = std::min(d[i * ny + j], d[i * ny + j + 1]);

Code/Numerics/EigenSolvers/PowerEigenSolver.cpp

@@ -15,16 +15,16 @@
 #include <RDGeneral/Invariant.h>
 #include <ctime>
 
-#define MAX_ITERATIONS 1000
-#define TOLERANCE 0.001
-#define HUGE_EIGVAL 1.0e10
-#define TINY_EIGVAL 1.0e-10
-
 namespace RDNumeric {
 namespace EigenSolvers {
 bool powerEigenSolver(unsigned int numEig, DoubleSymmMatrix &mat,
                       DoubleVector &eigenValues, DoubleMatrix *eigenVectors,
                       int seed) {
+  const unsigned int MAX_ITERATIONS = 1000;
+  const double TOLERANCE = 0.001;
+  const double HUGE_EIGVAL = 1.0e10;
+  const double TINY_EIGVAL = 1.0e-10;
+
   // first check all the sizes
   unsigned int N = mat.numRows();
   CHECK_INVARIANT(eigenValues.size() >= numEig, "");

Code/RDBoost/iterator_next.h

@@ -3,9 +3,9 @@
 #define RDKIT_ITERATOR_NEXT_INCLUDED
 
 #if PY_MAJOR_VERSION >= 3
-#define NEXT_METHOD "__next__"
+const char* const NEXT_METHOD = "__next__";
 #else
-#define NEXT_METHOD "next"
+const char* const NEXT_METHOD = "next";
 #endif
 
 #endif