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convert a few more defines to static constexpr

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This commit is contained in:
Axel Kohlmeyer
2024-02-05 23:57:41 -05:00
parent d1f1cf4012
commit 187a35d7b2
17 changed files with 60 additions and 76 deletions
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10
src/CG-SPICA/pair_lj_spica_coul_long.cpp
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@ -21,6 +21,7 @@
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "error.h" #include "error.h"
#include "ewald_const.h"
#include "force.h" #include "force.h"
#include "kspace.h" #include "kspace.h"
#include "memory.h" #include "memory.h"
@ -35,14 +36,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace LJSPICAParms; using namespace LJSPICAParms;
using namespace EwaldConst;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

24
src/CORESHELL/pair_born_coul_long_cs.cpp
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@ -17,25 +17,27 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "pair_born_coul_long_cs.h" #include "pair_born_coul_long_cs.h"
#include <cmath>
#include "atom.h" #include "atom.h"
#include "force.h" #include "force.h"
#include "neigh_list.h" #include "neigh_list.h"
#include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define EWALD_F 1.12837917 static constexpr double EWALD_F = 1.12837917;
#define EWALD_P 9.95473818e-1 static constexpr double EWALD_P = 9.95473818e-1;
#define B0 -0.1335096380159268 static constexpr double B0 = -0.1335096380159268;
#define B1 -2.57839507e-1 static constexpr double B1 = -2.57839507e-1;
#define B2 -1.37203639e-1 static constexpr double B2 = -1.37203639e-1;
#define B3 -8.88822059e-3 static constexpr double B3 = -8.88822059e-3;
#define B4 -5.80844129e-3 static constexpr double B4 = -5.80844129e-3;
#define B5 1.14652755e-1 static constexpr double B5 = 1.14652755e-1;
static constexpr double EPSILON = 1.0e-20; static constexpr double EPSILON = 1.0e-20;
#define EPS_EWALD 1.0e-6 static constexpr double EPS_EWALD = 1.0e-6;
#define EPS_EWALD_SQR 1.0e-12 static constexpr double EPS_EWALD_SQR = 1.0e-12;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

20
src/CORESHELL/pair_buck_coul_long_cs.cpp
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@ -24,18 +24,18 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define EWALD_F 1.12837917 static constexpr double EWALD_F = 1.12837917;
#define EWALD_P 9.95473818e-1 static constexpr double EWALD_P = 9.95473818e-1;
#define B0 -0.1335096380159268 static constexpr double B0 = -0.1335096380159268;
#define B1 -2.57839507e-1 static constexpr double B1 = -2.57839507e-1;
#define B2 -1.37203639e-1 static constexpr double B2 = -1.37203639e-1;
#define B3 -8.88822059e-3 static constexpr double B3 = -8.88822059e-3;
#define B4 -5.80844129e-3 static constexpr double B4 = -5.80844129e-3;
#define B5 1.14652755e-1 static constexpr double B5 = 1.14652755e-1;
static constexpr double EPSILON = 1.0e-20; static constexpr double EPSILON = 1.0e-20;
#define EPS_EWALD 1.0e-6 static constexpr double EPS_EWALD = 1.0e-6;
#define EPS_EWALD_SQR 1.0e-12 static constexpr double EPS_EWALD_SQR = 1.0e-12;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

10
src/EXTRA-PAIR/pair_coul_slater_long.cpp
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@ -21,6 +21,7 @@
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "error.h" #include "error.h"
#include "ewald_const.h"
#include "force.h" #include "force.h"
#include "kspace.h" #include "kspace.h"
#include "memory.h" #include "memory.h"
@ -31,14 +32,7 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace EwaldConst;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

13
src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp
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@ -34,13 +34,12 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
#define EWALD_F 1.12837917 static constexpr double EWALD_P = 0.3275911;
#define EWALD_P 0.3275911 static constexpr double A1 = 0.254829592;
#define A1 0.254829592 static constexpr double A2 = -0.284496736;
#define A2 -0.284496736 static constexpr double A3 = 1.421413741;
#define A3 1.421413741 static constexpr double A4 = -1.453152027;
#define A4 -1.453152027 static constexpr double A5 = 1.061405429;
#define A5 1.061405429
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

3
src/comm_tiled.cpp
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@ -39,8 +39,7 @@ using namespace LAMMPS_NS;
static constexpr double BUFFACTOR = 1.5; static constexpr double BUFFACTOR = 1.5;
static constexpr int BUFMIN = 1024; static constexpr int BUFMIN = 1024;
static constexpr double EPSILON = 1.0e-6; static constexpr double EPSILON = 1.0e-6;
static constexpr int DELTA_PROCS = 16;
#define DELTA_PROCS 16
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

6
src/fix_box_relax.cpp
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@ -35,10 +35,8 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
enum{NONE,XYZ,XY,YZ,XZ}; enum { NONE, XYZ, XY, YZ, XZ };
enum{ISO,ANISO,TRICLINIC}; enum { ISO, ANISO, TRICLINIC };
#define MAX_LIFO_DEPTH 2 // 3 box0 arrays in *.h dimensioned to this
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

11
src/fix_box_relax.h
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@ -52,11 +52,12 @@ class FixBoxRelax : public Fix {
double vmax, pv2e, pflagsum; double vmax, pv2e, pflagsum;
int kspace_flag; int kspace_flag;
int current_lifo; // LIFO stack pointer static constexpr int MAX_LIFO_DEPTH = 2;
double boxlo0[2][3]; // box bounds at start of line search int current_lifo; // LIFO stack pointer
double boxhi0[2][3]; double boxlo0[MAX_LIFO_DEPTH][3]; // low box bounds at start of line search
double boxtilt0[2][3]; // xy,xz,yz tilts at start of line search double boxhi0[MAX_LIFO_DEPTH][3]; // high box bounds at start of line search
double ds[6]; // increment in scale matrix double boxtilt0[MAX_LIFO_DEPTH][3]; // xy,xz,yz tilts at start of line search
double ds[6]; // increment in scale matrix
int scaleyz; // 1 if yz scaled with lz int scaleyz; // 1 if yz scaled with lz
int scalexz; // 1 if xz scaled with lz int scalexz; // 1 if xz scaled with lz

2
src/math_special.cpp
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@ -702,7 +702,7 @@ static const double fm_exp2_p[] = {
}; };
/* double precision constants */ /* double precision constants */
#define FM_DOUBLE_LOG2OFE 1.4426950408889634074 static constexpr double FM_DOUBLE_LOG2OFE = 1.4426950408889634074;
double MathSpecial::exp2_x86(double x) double MathSpecial::exp2_x86(double x)
{ {

2
src/min_cg.cpp
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@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
// EPS_ENERGY = minimum normalization for energy tolerance // EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8 static constexpr double EPS_ENERGY = 1.0e-8;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/min_fire.cpp
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@ -38,7 +38,7 @@ using namespace LAMMPS_NS;
// EPS_ENERGY = minimum normalization for energy tolerance // EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8 static constexpr double EPS_ENERGY = 1.0e-8;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

11
src/min_linesearch.cpp
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@ -42,13 +42,12 @@ using namespace LAMMPS_NS;
// EMACH = machine accuracy limit of energy changes (1.0e-8) // EMACH = machine accuracy limit of energy changes (1.0e-8)
// EPS_QUAD = tolerance for quadratic projection // EPS_QUAD = tolerance for quadratic projection
#define ALPHA_MAX 1.0 static constexpr double ALPHA_MAX = 1.0;
#define ALPHA_REDUCE 0.5 static constexpr double ALPHA_REDUCE = 0.5;
#define BACKTRACK_SLOPE 0.4 static constexpr double BACKTRACK_SLOPE = 0.4;
#define QUADRATIC_TOL 0.1 static constexpr double QUADRATIC_TOL = 0.1;
//#define EMACH 1.0e-8
static constexpr double EMACH = 1.0e-8; static constexpr double EMACH = 1.0e-8;
#define EPS_QUAD 1.0e-28 static constexpr double EPS_QUAD = 1.0e-28;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

3
src/min_quickmin.cpp
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@ -28,8 +28,7 @@ using namespace LAMMPS_NS;
// EPS_ENERGY = minimum normalization for energy tolerance // EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8 static constexpr double EPS_ENERGY = 1.0e-8;
static constexpr int DELAYSTEP = 5; static constexpr int DELAYSTEP = 5;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/min_sd.cpp
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@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
// EPS_ENERGY = minimum normalization for energy tolerance // EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8 static constexpr double EPS_ENERGY = 1.0e-8;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/nbin_multi.cpp
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@ -27,7 +27,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
static constexpr double SMALL = 1.0e-6; static constexpr double SMALL = 1.0e-6;
#define CUT2BIN_RATIO 100 static constexpr double CUT2BIN_RATIO = 100.0;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/nbin_standard.cpp
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@ -25,7 +25,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
static constexpr double SMALL = 1.0e-6; static constexpr double SMALL = 1.0e-6;
#define CUT2BIN_RATIO 100 static constexpr double CUT2BIN_RATIO = 100.0;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

13
src/pair_coul_dsf.cpp
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@ -33,13 +33,12 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
#define EWALD_F 1.12837917 static constexpr double EWALD_P = 0.3275911;
#define EWALD_P 0.3275911 static constexpr double A1 = 0.254829592;
#define A1 0.254829592 static constexpr double A2 = -0.284496736;
#define A2 -0.284496736 static constexpr double A3 = 1.421413741;
#define A3 1.421413741 static constexpr double A4 = -1.453152027;
#define A4 -1.453152027 static constexpr double A5 = 1.061405429;
#define A5 1.061405429
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */