From d551e21e1668dcab94bce84d7f8ffaca4cacd9be Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Fri, 24 May 2019 15:34:43 -0400
Subject: [PATCH] sPuReMD: fix compiler warnings of uninitialized values.
---
sPuReMD/src/forces.c | 24 ++++++++++++++++--------
1 file changed, 16 insertions(+), 8 deletions(-)
diff --git a/sPuReMD/src/forces.c b/sPuReMD/src/forces.c
index 51e28967..847b8ee1 100644
--- a/sPuReMD/src/forces.c
+++ b/sPuReMD/src/forces.c
@@ -763,15 +763,19 @@ static void Init_Forces( reax_system *system, control_params *control,
if ( control->hbond_cut > 0.0 )
{
ihb = sbp_i->p_hbond;
-
if ( ihb == H_ATOM )
{
ihb_top = End_Index( workspace->hbond_index[i], hbonds );
}
+ else
+ {
+ ihb_top = -1;
+ }
}
else
{
ihb = NON_H_BONDING_ATOM;
+ ihb_top = -1;
}
/* update i-j distance - check if j is within cutoff */
@@ -813,6 +817,9 @@ static void Init_Forces( reax_system *system, control_params *control,
if ( flag == TRUE )
{
+ type_j = system->atoms[j].type;
+ sbp_j = &system->reaxprm.sbp[type_j];
+ twbp = &system->reaxprm.tbp[type_i][type_j];
r_ij = nbr_pj->d;
val = Init_Charge_Matrix_Entry( system, control,
@@ -864,9 +871,6 @@ static void Init_Forces( reax_system *system, control_params *control,
&& nbr_pj->d <= control->hbond_cut )
{
// fprintf( stderr, "%d %d\n", atom1, atom2 );
- type_j = system->atoms[j].type;
- sbp_j = &system->reaxprm.sbp[type_j];
- twbp = &system->reaxprm.tbp[type_i][type_j];
jhb = sbp_j->p_hbond;
if ( ihb == H_ATOM && jhb == H_BONDING_ATOM )
@@ -1103,15 +1107,19 @@ static void Init_Forces_Tab( reax_system *system, control_params *control,
if ( control->hbond_cut > 0.0 )
{
ihb = sbp_i->p_hbond;
-
if ( ihb == H_ATOM )
{
ihb_top = End_Index( workspace->hbond_index[i], hbonds );
}
+ else
+ {
+ ihb_top = -1;
+ }
}
else
{
ihb = NON_H_BONDING_ATOM;
+ ihb_top = -1;
}
/* update i-j distance - check if j is within cutoff */
@@ -1153,6 +1161,9 @@ static void Init_Forces_Tab( reax_system *system, control_params *control,
if ( flag == TRUE )
{
+ type_j = system->atoms[j].type;
+ sbp_j = &system->reaxprm.sbp[type_j];
+ twbp = &system->reaxprm.tbp[type_i][type_j];
r_ij = nbr_pj->d;
val = Init_Charge_Matrix_Entry( system, control,
@@ -1204,9 +1215,6 @@ static void Init_Forces_Tab( reax_system *system, control_params *control,
&& nbr_pj->d <= control->hbond_cut )
{
// fprintf( stderr, "%d %d\n", atom1, atom2 );
- type_j = system->atoms[j].type;
- sbp_j = &system->reaxprm.sbp[type_j];
- twbp = &system->reaxprm.tbp[type_i][type_j];
jhb = sbp_j->p_hbond;
if ( ihb == H_ATOM && jhb == H_BONDING_ATOM )
--
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