From c5430b0a26075fe20c65fe2ad70762e113f77d55 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 22 Jun 2017 18:41:44 -0400
Subject: [PATCH] print info messages when changing qqr2e constant in fully
CHARMM compatible pair styles
---
src/KSPACE/pair_lj_charmmfsw_coul_long.cpp | 12 ++++++++++--
src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp | 12 ++++++++++--
2 files changed, 20 insertions(+), 4 deletions(-)
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index 9ba59b6995..30d8ab64b6 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -65,8 +65,12 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
// switch qqr2e from LAMMPS value to CHARMM value
- if (strcmp(update->unit_style,"real") == 0)
+ if (strcmp(update->unit_style,"real") == 0) {
+ if ((comm->me == 0) && (force->qqr2e != force->qqr2e_charmm_real))
+ error->message(FLERR,"Switching to CHARMM coulomb energy"
+ " conversion constant");
force->qqr2e = force->qqr2e_charmm_real;
+ }
}
/* ---------------------------------------------------------------------- */
@@ -96,8 +100,12 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
// switch qqr2e back from CHARMM value to LAMMPS value
- if (strcmp(update->unit_style,"real") == 0)
+ if (update && strcmp(update->unit_style,"real") == 0) {
+ if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
+ error->message(FLERR,"Restoring original LAMMPS coulomb energy"
+ " conversion constant");
force->qqr2e = force->qqr2e_lammps_real;
+ }
}
/* ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
index f1366a379d..0d2159b671 100644
--- a/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
+++ b/src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp
@@ -50,8 +50,12 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :
// switch qqr2e from LAMMPS value to CHARMM value
- if (strcmp(update->unit_style,"real") == 0)
+ if (strcmp(update->unit_style,"real") == 0) {
+ if ((comm->me == 0) && (force->qqr2e != force->qqr2e_charmm_real))
+ error->message(FLERR,"Switching to CHARMM coulomb energy"
+ " conversion constant");
force->qqr2e = force->qqr2e_charmm_real;
+ }
}
/* ---------------------------------------------------------------------- */
@@ -80,8 +84,12 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
// switch qqr2e back from CHARMM value to LAMMPS value
- if (strcmp(update->unit_style,"real") == 0)
+ if (update && strcmp(update->unit_style,"real") == 0) {
+ if ((comm->me == 0) && (force->qqr2e == force->qqr2e_charmm_real))
+ error->message(FLERR,"Restoring original LAMMPS coulomb energy"
+ " conversion constant");
force->qqr2e = force->qqr2e_lammps_real;
+ }
}
/* ---------------------------------------------------------------------- */
--
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