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Merge branch 'leadoff'
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
fb1cbe0
..
26fbc87
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-11,6
+11,7
@@
#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
#include "potentials/albe.h"
#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
#include "potentials/albe.h"
+#include "potentials/albe_orig.h"
#ifdef TERSOFF_ORIG
#include "potentials/tersoff_orig.h"
#else
#ifdef TERSOFF_ORIG
#include "potentials/tersoff_orig.h"
#else
@@
-234,6
+235,8
@@
int mdrun_parse_config(t_mdrun *mdrun) {
if(!strncmp(word[0],"potential",9)) {
if(!strncmp(word[1],"albe",4))
mdrun->potential=MOLDYN_POTENTIAL_AM;
if(!strncmp(word[0],"potential",9)) {
if(!strncmp(word[1],"albe",4))
mdrun->potential=MOLDYN_POTENTIAL_AM;
+ if(!strncmp(word[1],"albe_o",6))
+ mdrun->potential=MOLDYN_POTENTIAL_AO;
if(!strncmp(word[1],"tersoff",7))
mdrun->potential=MOLDYN_POTENTIAL_TM;
if(!strncmp(word[1],"ho",2))
if(!strncmp(word[1],"tersoff",7))
mdrun->potential=MOLDYN_POTENTIAL_TM;
if(!strncmp(word[1],"ho",2))
@@
-1653,6
+1656,11
@@
int main(int argc,char **argv) {
mdrun.element1,
mdrun.element2);
break;
mdrun.element1,
mdrun.element2);
break;
+ case MOLDYN_POTENTIAL_AO:
+ albe_orig_mult_set_params(&moldyn,
+ mdrun.element1,
+ mdrun.element2);
+ break;
case MOLDYN_POTENTIAL_TM:
tersoff_mult_set_params(&moldyn,
mdrun.element1,
case MOLDYN_POTENTIAL_TM:
tersoff_mult_set_params(&moldyn,
mdrun.element1,