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refactor #33

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merged 7 commits into from
Sep 19, 2024
Merged

refactor #33

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b652631
build: set cpp_std to c++11
e-kwsm Aug 2, 2024
40967a0
fix: -Wzero-as-null-pointer-constant
e-kwsm Mar 14, 2023
03c119d
fix: -Wlogical-not-parentheses
e-kwsm Aug 2, 2024
bfd7e83
fix: modernize-redundant-void-arg
e-kwsm Aug 2, 2024
e2f761b
fix: -Wwritable-strings
e-kwsm Aug 2, 2024
32cefe7
refactor: performance-type-promotion-in-math-fn
e-kwsm Aug 2, 2024
e176601
refactor: readability-avoid-const-params-in-decls
e-kwsm Aug 2, 2024
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30 changes: 15 additions & 15 deletions include/damping/dftd_atm.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand All @@ -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,
Expand Down
12 changes: 6 additions & 6 deletions include/damping/dftd_rational.h
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Expand Up @@ -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,
Expand All @@ -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,
Expand All @@ -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
Expand All @@ -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,
Expand Down
2 changes: 1 addition & 1 deletion include/dftd_damping.h
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Expand Up @@ -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
4 changes: 2 additions & 2 deletions include/dftd_dispersion.h
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Expand Up @@ -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
);
Expand Down
4 changes: 2 additions & 2 deletions include/dftd_eeq.h
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Expand Up @@ -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
Expand Down
2 changes: 1 addition & 1 deletion include/dftd_geometry.h
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Expand Up @@ -38,7 +38,7 @@ class TMolecule {
at.New(NAtoms);
}

void FreeMemory(void) {
void FreeMemory() {
xyz.Delete();
at.Delete();
}
Expand Down
40 changes: 20 additions & 20 deletions include/dftd_matrix.h
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Expand Up @@ -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();
Expand All @@ -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) {
Expand All @@ -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);
}
Expand Down Expand Up @@ -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

Expand All @@ -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++) {
Expand Down Expand Up @@ -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++) {
Expand Down
6 changes: 3 additions & 3 deletions include/dftd_model.h
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Expand Up @@ -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);

Expand Down
18 changes: 9 additions & 9 deletions include/dftd_ncoord.h
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Expand Up @@ -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
Expand All @@ -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
);

Expand All @@ -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
);
Expand All @@ -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
Expand All @@ -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
);

Expand All @@ -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
);
Expand Down Expand Up @@ -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
1 change: 1 addition & 0 deletions meson.build
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Expand Up @@ -22,6 +22,7 @@ project(
license: 'LGPL3-or-later',
meson_version: '>=0.51',
default_options: [
'cpp_std=c++11',
'default_library=both',
],
)
Expand Down
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