From 407708dcd294e86cfa676489253691f496a650de Mon Sep 17 00:00:00 2001
From: Rene Halver <r.halver@fz-juelich.de>
Date: Fri, 20 Jul 2018 10:38:18 -0600
Subject: [PATCH] reverted change to kspace call and using domain->boxlo for
origin for now
---
src/USER-SCAFACOS/scafacos.cpp | 14 +++++---------
1 file changed, 5 insertions(+), 9 deletions(-)
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index 8779796a54..b9390aea47 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -38,16 +38,12 @@ using namespace LAMMPS_NS;
Scafacos::Scafacos(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
{
- if (narg > 2) error->all(FLERR,"Illegal scafacos command");
+ if (narg != 2) error->all(FLERR,"Illegal scafacos command");
int n = strlen(arg[0]) + 1;
method = new char[n];
strcpy(method,arg[0]);
- // to allow 'kspace scafacos <method>' with default values
- if (narg == 2)
- tolerance = force->numeric(FLERR,arg[1]);
- else
- tolerance = 0.001;
+ tolerance = force->numeric(FLERR,arg[1]);
// optional ScaFaCoS library setting defaults
// choose the correct default tolerance type for chosen method
@@ -247,9 +243,9 @@ void Scafacos::setup_handle()
old_periodicity[2] = domain->zperiodic;
// setup box origin (lower left front corner of the system)
- old_origin[0] = domain->boundary[0][0];
- old_origin[1] = domain->boundary[1][0];
- old_origin[2] = domain->boundary[2][0];
+ old_origin[0] = domain->boxlo[0];
+ old_origin[1] = domain->boxlo[1];
+ old_origin[2] = domain->boxlo[2];
// setup box vectors (base vectors of the system box)
old_box_x[0] = domain->prd[0];
--
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