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refactor: replace preprocessor constants by constexpr for type-safety and other problems

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This commit is contained in:
Max Lübke 2024-11-07 14:07:33 +01:00
parent df03d2bf4c
commit 58335f0a17
3 changed files with 3298 additions and 3884 deletions
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7150
src/phreeqcpp/basicsubs.cpp
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File diff suppressed because it is too large Load Diff

29
src/phreeqcpp/global_structures.h
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@ -17,19 +17,22 @@
#define MISSING -9999.999
#include "NA.h" /* NA = not available */
#define F_C_MOL 96493.5 /* C/mol or joule/volt-eq */
#define F_KJ_V_EQ 96.4935 /* kJ/volt-eq */
#define F_KCAL_V_EQ 23.0623 /* kcal/volt-eq */
#define R_LITER_ATM 0.0820597 /* L-atm/deg-mol */
#define R_KCAL_DEG_MOL 0.00198726 /* kcal/deg-mol */
#define R_KJ_DEG_MOL 0.00831470 /* kJ/deg-mol */
#define EPSILON 78.5 /* dialectric constant, dimensionless. Is calculated as eps_r(P, T) in calc_dielectrics. Update the code?? */
#define EPSILON_ZERO 8.854e-12 /* permittivity of free space, C/V-m = C**2/m-J */
#define JOULES_PER_CALORIE 4.1840
#define PASCAL_PER_ATM 1.01325E5 /* conversion from atm to Pa */
#define AVOGADRO 6.02252e23 /* atoms / mole */
#define pi 3.14159265358979
#define AH2O_FACTOR 0.017
constexpr double F_C_MOL = 96493.5; /* C/mol or joule/volt-eq */
constexpr double F_KJ_V_EQ = 96.4935; /* kJ/volt-eq */
constexpr double F_KCAL_V_EQ = 23.0623; /* kcal/volt-eq */
constexpr double R_LITER_ATM = 0.0820597; /* L-atm/deg-mol */
constexpr double R_KCAL_DEG_MOL = 0.00198726; /* kcal/deg-mol */
constexpr double R_KJ_DEG_MOL = 0.00831470; /* kJ/deg-mol */
constexpr double EPSILON =
78.5; /* dialectric constant, dimensionless. Is calculated as eps_r(P, T) in
calc_dielectrics. Update the code?? */
constexpr double EPSILON_ZERO =
8.854e-12; /* permittivity of free space, C/V-m = C**2/m-J */
constexpr double JOULES_PER_CALORIE = 4.1840;
constexpr double PASCAL_PER_ATM = 1.01325E5; /* conversion from atm to Pa */
constexpr double AVOGADRO = 6.02252e23; /* atoms / mole */
constexpr double AH2O_FACTOR = 0.017;
constexpr double piConstant = 3.14159265358979;
#define TRUE 1
#define FALSE 0

3
src/phreeqcpp/utilities.cpp
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@ -1,5 +1,6 @@
#include "Utils.h"
#include "Phreeqc.h"
#include "global_structures.h"
#include "phqalloc.h"
#include "NameDouble.h"
#include "Exchange.h"
@ -111,7 +112,7 @@ calc_dielectrics(LDBLE tc, LDBLE pa)
= 1.671008e-3 (esu^2 / (erg/K)) / (eps_r * T) */
LDBLE e2_DkT = 1.671008e-3 / (eps_r * T);
DH_B = sqrt(8 * pi * AVOGADRO * e2_DkT * rho_0 / 1e3); // Debye length parameter, 1/cm(mol/kg)^-0.5
DH_B = sqrt(8 * piConstant * AVOGADRO * e2_DkT * rho_0 / 1e3); // Debye length parameter, 1/cm(mol/kg)^-0.5
DH_A = DH_B * e2_DkT / (2. * LOG_10); //(mol/kg)^-0.5