From 19ee89fa1018f83fbaba9d2099489ef67f83d88e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 30 Jun 2020 16:33:32 -0400 Subject: [PATCH] use a hard error instead of changing settings without updating the underlying data structures controlled by it --- src/USER-CGDNA/bond_oxdna_fene.cpp | 22 +--------------------- 1 file changed, 1 insertion(+), 21 deletions(-) diff --git a/src/USER-CGDNA/bond_oxdna_fene.cpp b/src/USER-CGDNA/bond_oxdna_fene.cpp index be59858e66..bf44e1d5ed 100644 --- a/src/USER-CGDNA/bond_oxdna_fene.cpp +++ b/src/USER-CGDNA/bond_oxdna_fene.cpp @@ -328,29 +328,9 @@ void BondOxdnaFene::coeff(int narg, char **arg) void BondOxdnaFene::init_style() { - /* special bonds have to be lj = 0 1 1 and coul = 1 1 1 to exclude - the ss excluded volume interaction between nearest neighbors */ - - force->special_lj[1] = 0.0; - force->special_lj[2] = 1.0; - force->special_lj[3] = 1.0; - force->special_coul[1] = 1.0; - force->special_coul[2] = 1.0; - force->special_coul[3] = 1.0; - - fprintf(screen,"Finding 1-2 1-3 1-4 neighbors ...\n" - " Special bond factors lj: %-10g %-10g %-10g\n" - " Special bond factors coul: %-10g %-10g %-10g\n", - force->special_lj[1],force->special_lj[2],force->special_lj[3], - force->special_coul[1],force->special_coul[2],force->special_coul[3]); - if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0 || force->special_coul[1] != 1.0 || force->special_coul[2] != 1.0 || force->special_coul[3] != 1.0) - { - if (comm->me == 0) - error->warning(FLERR,"Use special bonds lj = 0,1,1 and coul = 1,1,1 with bond style oxdna/fene"); - } - + error->all(FLERR,"Must use 'special_bonds lj 0 1 1 coul 1 1 1' with bond style oxdna/fene"); } /* ---------------------------------------------------------------------- */