From 804524624d66e4d58fb4de1e8dbab12735824364 Mon Sep 17 00:00:00 2001 From: pscrozi Date: Mon, 10 Jun 2013 23:41:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10067 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/kspace.h | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/src/kspace.h b/src/kspace.h index 2a09d218dc..2f64e203df 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -44,6 +44,17 @@ class KSpace : protected Pointers { int dispersionflag; // 1 if a LJ/dispersion solver int tip4pflag; // 1 if a TIP4P solver int dipoleflag; // 1 if a dipole solver + int differentiation_flag; + int slabflag; + double slab_volfactor; + + int order,order_6; + double accuracy; // accuracy of KSpace solver (force units) + double accuracy_absolute; // user-specifed accuracy in force units + double accuracy_relative; // user-specified dimensionless accuracy + // accurary = acc_rel * two_charge_force + double two_charge_force; // force in user units of two point + // charges separated by 1 Angstrom double g_ewald,g_ewald_6; int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics @@ -133,23 +144,12 @@ class KSpace : protected Pointers { protected: int gridflag,gridflag_6; int gewaldflag,gewaldflag_6; - int order,order_6; int minorder,overlap_allowed; - int differentiation_flag; - int slabflag; int adjust_cutoff_flag; int suffix_flag; // suffix compatibility flag double scale; - double slab_volfactor; double **gcons,**dgcons; // accumulated per-atom energy/virial - double accuracy; // accuracy of KSpace solver (force units) - double accuracy_absolute; // user-specifed accuracy in force units - double accuracy_relative; // user-specified dimensionless accuracy - // accurary = acc_rel * two_charge_force - double two_charge_force; // force in user units of two point - // charges separated by 1 Angstrom - int evflag,evflag_atom; int eflag_either,eflag_global,eflag_atom; int vflag_either,vflag_global,vflag_atom;