From 5b7440bf64dea202b169591bc3a9b04c67d8f5c0 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 6 Jun 2013 14:54:57 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10034 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/kspace.cpp | 4 +++- src/kspace.h | 1 + 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/src/kspace.cpp b/src/kspace.cpp index c29d9a0795..ddb90c9e45 100644 --- a/src/kspace.cpp +++ b/src/kspace.cpp @@ -34,7 +34,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0; triclinic_support = 1; - ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 0; + ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0; compute_flag = 1; group_group_enable = 0; @@ -162,6 +162,8 @@ void KSpace::pair_check() error->all(FLERR,"KSpace style is incompatible with Pair style"); if (tip4pflag && force->pair->tip4pflag == 0) error->all(FLERR,"KSpace style is incompatible with Pair style"); + if (dipoleflag && force->pair->dipoleflag == 0) + error->all(FLERR,"KSpace style is incompatible with Pair style"); } /* ---------------------------------------------------------------------- diff --git a/src/kspace.h b/src/kspace.h index 63446b8c44..2a09d218dc 100644 --- a/src/kspace.h +++ b/src/kspace.h @@ -43,6 +43,7 @@ class KSpace : protected Pointers { int msmflag; // 1 if a MSM solver int dispersionflag; // 1 if a LJ/dispersion solver int tip4pflag; // 1 if a TIP4P solver + int dipoleflag; // 1 if a dipole solver double g_ewald,g_ewald_6; int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics