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new structure (skipped 2 inlines) same code!
[physik/posic.git]
/
potentials
/
tersoff.c
diff --git
a/potentials/tersoff.c
b/potentials/tersoff.c
index
87bb187
..
972075d
100644
(file)
--- a/
potentials/tersoff.c
+++ b/
potentials/tersoff.c
@@
-17,7
+17,7
@@
#include "../moldyn.h"
#include "../math/math.h"
#include "../moldyn.h"
#include "../math/math.h"
-
//
#include "tersoff.h"
+#include "tersoff.h"
/* create mixed terms from parameters and set them */
int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
/* create mixed terms from parameters and set them */
int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
@@
-59,7
+59,7
@@
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai) {
t_tersoff_exchange *exchange;
brand=ai->brand;
t_tersoff_exchange *exchange;
brand=ai->brand;
- params=moldyn->pot
1b
_params;
+ params=moldyn->pot_params;
exchange=&(params->exchange);
/*
exchange=&(params->exchange);
/*
@@
-95,7
+95,7
@@
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
double s_r;
double arg;
double s_r;
double arg;
- params=moldyn->pot
2b
_params;
+ params=moldyn->pot_params;
brand=aj->brand;
exchange=&(params->exchange);
brand=aj->brand;
exchange=&(params->exchange);
@@
-281,7
+281,7
@@
int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
double chi,ni,betaini,nj,betajnj;
double zeta;
double chi,ni,betaini,nj,betajnj;
double zeta;
- params=moldyn->pot
2b
_params;
+ params=moldyn->pot_params;
exchange=&(params->exchange);
/* we do not run if f_c_ij was detected to be 0! */
exchange=&(params->exchange);
/* we do not run if f_c_ij was detected to be 0! */
@@
-430,7
+430,7
@@
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
double tmp;
int brand;
double tmp;
int brand;
- params=moldyn->pot
3b
_params;
+ params=moldyn->pot_params;
exchange=&(params->exchange);
if(!(exchange->run3bp))
exchange=&(params->exchange);
if(!(exchange->run3bp))