refactor (#33)

- build: set cpp_std to c++11
- fix: -Wzero-as-null-pointer-constant
- fix: -Wlogical-not-parentheses
- fix: modernize-redundant-void-arg
- fix: -Wwritable-strings
- refactor: performance-type-promotion-in-math-fn
- refactor: readability-avoid-const-params-in-decls

---------

Co-authored-by: Eisuke Kawashima <[email protected]>

include/damping/dftd_atm.h

@@ -30,11 +30,11 @@ namespace dftd4 {
 extern int get_atm_dispersion(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
-  const double s9,
-  const double a1,
-  const double a2,
-  const double alp,
+  double cutoff,
+  double s9,
+  double a1,
+  double a2,
+  double alp,
   const TMatrix<double> &c6,
   const TMatrix<double> &dc6dcn,
   const TMatrix<double> &dc6dq,
@@ -48,23 +48,23 @@ extern int get_atm_dispersion(
 extern int get_atm_dispersion_energy(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
-  const double s9,
-  const double a1,
-  const double a2,
-  const double alp,
+  double cutoff,
+  double s9,
+  double a1,
+  double a2,
+  double alp,
   const TMatrix<double> &c6,
   TVector<double> &energy
 );
 
 extern int get_atm_dispersion_derivs(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
-  const double s9,
-  const double a1,
-  const double a2,
-  const double alp,
+  double cutoff,
+  double s9,
+  double a1,
+  double a2,
+  double alp,
   const TMatrix<double> &c6,
   const TMatrix<double> &dc6dcn,
   const TMatrix<double> &dc6dq,

include/damping/dftd_rational.h

@@ -24,15 +24,15 @@
 
 namespace dftd4 {
 
-extern inline double fdmpr_bj(const int n, const double r, const double c);
-extern inline double fdmprdr_bj(const int n, const double r, const double c);
+extern inline double fdmpr_bj(int n, double r, double c);
+extern inline double fdmprdr_bj(int n, double r, double c);
 
 // Generic wrappers for two- and three-body dispersion
 
 extern int get_dispersion2(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   const dparam &par,
   const TMatrix<double> &c6,
   const TMatrix<double> &dc6dcn,
@@ -47,7 +47,7 @@ extern int get_dispersion2(
 extern int get_dispersion3(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   const dparam &par,
   const TMatrix<double> &c6,
   const TMatrix<double> &dc6dcn,
@@ -64,7 +64,7 @@ extern int get_dispersion3(
 extern int get_dispersion2_energy(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   const dparam &par,
   const TMatrix<double> &c6,
   TVector<double> &energy
@@ -73,7 +73,7 @@ extern int get_dispersion2_energy(
 extern int get_dispersion2_derivs(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   const dparam &par,
   const TMatrix<double> &c6,
   const TMatrix<double> &dc6dcn,

include/dftd_damping.h

@@ -37,6 +37,6 @@ namespace dftd4 {
  * @returns Exit status.
  */
 extern int
-  d4par(const std::string func, dftd4::dparam &par, const bool latm = true);
+  d4par(const std::string func, dftd4::dparam &par, bool latm = true);
 
 } // namespace dftd4

include/dftd_dispersion.h

@@ -52,10 +52,10 @@ class dparam {
  */
 extern int get_dispersion(
   const TMolecule &mol,
-  const int charge,
+  int charge,
   const TD4Model &d4,
   const dparam &par,
-  const TCutoff cutoff,
+  TCutoff cutoff,
   double &energy,
   double *GRAD
 );

include/dftd_eeq.h

@@ -30,8 +30,8 @@ namespace dftd4 {
 extern int get_charges(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const int charge,
-  const double cutoff,
+  int charge,
+  double cutoff,
   TVector<double> &q,
   TMatrix<double> &dqdr,
   bool lgrad

include/dftd_geometry.h

@@ -38,7 +38,7 @@ class TMolecule {
       at.New(NAtoms);
     }
 
-    void FreeMemory(void) {
+    void FreeMemory() {
       xyz.Delete();
       at.Delete();
     }

include/dftd_matrix.h

@@ -33,15 +33,15 @@ template <class T> class TVector {
 
   TVector() {
     N = 0;
-    p = 0;
+    p = nullptr;
     ElementSize = sizeof(T);
   }
   ~TVector() {
-    if (p != 0) Delete();
+    if (p != nullptr) Delete();
   }
   void NewVector(int VectorLength) {
     if (VectorLength < 0) { std::exit(EXIT_FAILURE); }
-    if (p != 0 && N == VectorLength) {
+    if (p != nullptr && N == VectorLength) {
       Init();
     } else {
       Delete();
@@ -58,9 +58,9 @@ template <class T> class TVector {
   void New(int VectorLength) { return NewVector(VectorLength); }
   void NewVec(int VectorLength) { return NewVector(VectorLength); }
 
-  void Delete(void) {
-    if (p != 0 && N != 0) { delete[] p; }
-    p = 0;
+  void Delete() {
+    if (p != nullptr && N != 0) { delete[] p; }
+    p = nullptr;
     N = 0;
   }
   void CopyVec(const TVector &v) {
@@ -73,8 +73,8 @@ template <class T> class TVector {
     mem = (long int)N * ElementSize;
     std::memcpy(p, v.p, mem);
   }
-  void Init(void) {
-    if (p != 0) {
+  void Init() {
+    if (p != nullptr) {
       long int mem = (long int)N * ElementSize;
       std::memset(p, 0, mem);
     }
@@ -104,20 +104,20 @@ template <class T> class TMatrix {
   TMatrix() {
     cols = 0;
     rows = 0;
-    p = 0;
+    p = nullptr;
     ElementSize = sizeof(T);
   }
   ~TMatrix() {
-    if (p != 0) Delete();
+    if (p != nullptr) Delete();
   }
 
   void NewMatrix(int r, int c) {
     if (r < 0 || c < 0) std::exit(EXIT_FAILURE);
-    if (p != 0 && r == rows && c == cols) {
+    if (p != nullptr && r == rows && c == cols) {
       Init();
     } else {
       long int mem = (long int)r * (long int)c;
-      if (p != 0) Delete(); // Eventually delete old matrix
+      if (p != nullptr) Delete(); // Eventually delete old matrix
 
       if (mem == 0) return; // don't touch pointer if no memory is allocated
 
@@ -136,26 +136,26 @@ template <class T> class TMatrix {
   void New(int r, int c) { return NewMatrix(r, c); }
   void NewMat(int r, int c) { return NewMatrix(r, c); }
 
-  void Delete(void) {
-    if (p != 0 && rows * cols != 0) { delete[] p; }
+  void Delete() {
+    if (p != nullptr && rows * cols != 0) { delete[] p; }
     rows = 0;
     cols = 0;
-    p = 0;
+    p = nullptr;
   }
 
-  void Init(void) {
+  void Init() {
     long int mem;
-    if (p != 0) {
+    if (p != nullptr) {
       mem = (long int)cols * (long int)rows * ElementSize;
       std::memset(p, 0, mem);
     }
   }
 
-  void Transpose(void) {
+  void Transpose() {
     T x;
     int i, j;
 
-    if (p != 0) {
+    if (p != nullptr) {
       if (rows == cols) {
         for (i = 0; i < rows; i++) {
           for (j = 0; j < i; j++) {
@@ -191,7 +191,7 @@ template <class T> class TMatrix {
     std::memcpy(p, m.p, mem);
   }
 
-  void Print(char name[] = "unknown") {
+  void Print(const char name[] = "unknown") {
     printf("Matrix printed: %s (%d, %d)\n", name, rows, cols);
     for (int i = 0; i < rows; i++) {
       for (int j = 0; j < cols; j++) {

include/dftd_model.h

@@ -77,12 +77,12 @@ class TD4Model {
 extern inline double trapzd(const double a[23], const double b[23]);
 
 extern inline double
-  weight_cn(const double wf, const double cn, const double cnref);
+  weight_cn(double wf, double cn, double cnref);
 
 extern inline double
-  zeta(const double a, const double c, const double qref, const double qmod);
+  zeta(double a, double c, double qref, double qmod);
 extern inline double
-  dzeta(const double a, const double c, const double qref, const double qmod);
+  dzeta(double a, double c, double qref, double qmod);
 
 extern int get_max_ref(const TMolecule &mol, int &mref);
 

include/dftd_ncoord.h

@@ -51,7 +51,7 @@ extern int calc_distances(const TMolecule &mol, TMatrix<double> &dist);
 extern int get_ncoord_erf(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn,
   TMatrix<double> &dcndr,
   bool lgrad = false
@@ -69,7 +69,7 @@ extern int get_ncoord_erf(
 extern int ncoord_erf(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn
 );
 
@@ -87,7 +87,7 @@ extern int ncoord_erf(
 extern int dncoord_erf(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn,
   TMatrix<double> &dcndr
 );
@@ -104,7 +104,7 @@ extern int dncoord_erf(
 extern int get_ncoord_d4(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn,
   TMatrix<double> &dcndr,
   bool lgrad = false
@@ -122,7 +122,7 @@ extern int get_ncoord_d4(
 extern int ncoord_d4(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn
 );
 
@@ -140,7 +140,7 @@ extern int ncoord_d4(
 extern int dncoord_d4(
   const TMolecule &mol,
   const TMatrix<double> &dist,
-  const double cutoff,
+  double cutoff,
   TVector<double> &cn,
   TMatrix<double> &dcndr
 );
@@ -173,14 +173,14 @@ extern double derf_count(double k, double rr);
  * @param lgrad Flag for gradient.
  */
 extern int cut_coordination_number(
-  const double cn_max,
+  double cn_max,
   TVector<double> &cn,
   TMatrix<double> &dcndr,
   bool lgrad
 );
 
-extern inline double log_cn_cut(const double cn_max, const double cn);
+extern inline double log_cn_cut(double cn_max, double cn);
 
-extern inline double dlog_cn_cut(const double cn_max, const double cn);
+extern inline double dlog_cn_cut(double cn_max, double cn);
 
 }; // namespace dftd4

meson.build

@@ -22,6 +22,7 @@ project(
   license: 'LGPL3-or-later',
   meson_version: '>=0.51',
   default_options: [
+    'cpp_std=c++11',
     'default_library=both',
     'warning_level=3',
   ],