From 4ee7c6f5caa80f2b3af1563a072bfd566b399b1f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jul 2017 00:23:50 -0400
Subject: [PATCH] remove code without effect
---
src/SHOCK/fix_msst.cpp | 14 +++-----------
src/SHOCK/fix_msst.h | 1 -
2 files changed, 3 insertions(+), 12 deletions(-)
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index e14660d9b8..cd4d6c0325 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -469,7 +469,7 @@ void FixMSST::initial_integrate(int vflag)
// must convert energy to mv^2 units
if (dftb) {
- TS_dftb = fix_external->compute_vector(0);
+ double TS_dftb = fix_external->compute_vector(0);
TS = force->ftm2v*TS_dftb;
if (update->ntimestep == 1) T0S0 = TS;
} else {
@@ -669,7 +669,7 @@ void FixMSST::final_integrate()
{
int i;
double p_msst; // MSST driving pressure
- double TS,TS_term,escale_term;
+ double TS_term,escale_term;
// v update only for atoms in MSST group
@@ -683,15 +683,7 @@ void FixMSST::final_integrate()
int sd = direction;
- // for DFTB, extract TS_dftb from fix external
- // must convert energy to mv^2 units
-
- if (dftb) {
- TS_dftb = fix_external->compute_vector(0);
- TS = force->ftm2v*TS_dftb;
- } else TS = 0.0;
-
- // compute etot + extra terms for conserved quantity
+ // compute etot + extra terms for conserved quantity
double e_scale = compute_etotal() + compute_scalar();
diff --git a/src/SHOCK/fix_msst.h b/src/SHOCK/fix_msst.h
index 450256bcab..5a88ba8c54 100644
--- a/src/SHOCK/fix_msst.h
+++ b/src/SHOCK/fix_msst.h
@@ -93,7 +93,6 @@ class FixMSST : public Fix {
double beta; // Energy conservation scaling factor
int maxold; // allocated size of old_velocity
- double TS_dftb; // value needed from DFTB+ via fix external
class FixExternal *fix_external; // ptr to fix external
// functions
--
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