#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
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))
/* prepare simulation */
- moldyn_init(&moldyn,argc,argv);
-
- if(mdrun.continue_file)
+ if(mdrun.continue_file[0]) {
+ // read the save file
moldyn_read_save_file(&moldyn,mdrun.continue_file);
+ // manualaadjusting some stuff
+ moldyn.argc=argc;
+ moldyn.args=argv;
+ rand_init(&(moldyn.random),NULL,1);
+ moldyn.random.status|=RAND_STAT_VERBOSE;
+ }
+ else {
+ moldyn_init(&moldyn,argc,argv);
+ }
if(set_int_alg(&moldyn,mdrun.intalgo)<0)
return -1;
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,
}
/* if it is a continue run, reset schedule and skip lattice init */
- if(mdrun.continue_file) {
+ if(mdrun.continue_file[0]) {
memset(&(moldyn.schedule),0,sizeof(t_moldyn_schedule));
goto addsched;
}