diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index c58df8f989..545e0ab29b 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -30,15 +30,7 @@ #include "error.h" using namespace LAMMPS_NS; - -// LJ quantities scaled by epsilon and rmin = sigma*2^1/6 - -#define RT6TWO 1.1224621 // 2^1/6 -#define SS 1.1086834 // inflection point (13/7)^1/6 -#define PHIS -0.7869823 // energy at s -#define DPHIDS 2.6899009 // gradient at s -#define A3 27.93357 // cubic coefficient -#define SM 1.5475375 // cubic cutoff = s*67/48 +using namespace PairLJCubicConstants; #define MIN(a,b) ((a) < (b) ? (a) : (b)) #define MAX(a,b) ((a) > (b) ? (a) : (b)) diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 9ea63fb22a..81caa3126f 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -46,6 +46,19 @@ class PairLJCubic : public Pair { void allocate(); }; +namespace PairLJCubicConstants { + + // LJ quantities scaled by epsilon and rmin = sigma*2^1/6 + + static const double RT6TWO = 1.1224621; // 2^1/6 + static const double SS = 1.1086834; // inflection point (13/7)^1/6 + static const double PHIS = -0.7869823; // energy at s + static const double DPHIDS = 2.6899009; // gradient at s + static const double A3 = 27.93357; // cubic coefficient + static const double SM = 1.5475375; // cubic cutoff = s*67/48 + +} + } #endif