From 8edbbe4369b3dda4c45e313a5b6c6166eb7cbd6a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 31 Jan 2008 20:44:01 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1452 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/OPT/pair_lj_charmm_coul_long_opt.h | 29 ++++++++++++++++---------- 1 file changed, 18 insertions(+), 11 deletions(-) diff --git a/src/OPT/pair_lj_charmm_coul_long_opt.h b/src/OPT/pair_lj_charmm_coul_long_opt.h index fd594bb02a..cbd997ed63 100644 --- a/src/OPT/pair_lj_charmm_coul_long_opt.h +++ b/src/OPT/pair_lj_charmm_coul_long_opt.h @@ -32,11 +32,11 @@ namespace LAMMPS_NS { #define EWALD_F 1.12837917 #define EWALD_P 0.3275911 -#define EWALD_A1 0.254829592 -#define EWALD_A2 -0.284496736 -#define EWALD_A3 1.421413741 -#define EWALD_A4 -1.453152027 -#define EWALD_A5 1.061405429 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 #define MIN(a,b) ((a) < (b) ? (a) : (b)) #define MAX(a,b) ((a) > (b) ? (a) : (b)) @@ -146,9 +146,7 @@ void PairLJCharmmCoulLongOpt::eval() grij = g_ewald * r; expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * - (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) * - expm2; + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; prefactor = qqrd2e * tmp_coef3/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); } else { @@ -232,9 +230,7 @@ void PairLJCharmmCoulLongOpt::eval() grij = g_ewald * r; expm2 = exp(-grij*grij); t = 1.0 / (1.0 + EWALD_P*grij); - erfc = t * - (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) * - expm2; + erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; prefactor = qqrd2e * tmp_coef3/r; forcecoul = prefactor * (erfc + EWALD_F*grij*expm2); if (factor_coul < 1.0) { @@ -320,6 +316,17 @@ void PairLJCharmmCoulLongOpt::eval() if (vflag_fdotr) virial_compute(); } + +#undef EWALD_F +#undef EWALD_P +#undef A1 +#undef A2 +#undef A3 +#undef A4 +#undef A5 + +#undef MIN +#undef MAX }