int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv) {
int i;
- t_ho_params hop;
- t_lj_params ljp;
- t_tersoff_params tp;
- double s,e;
memset(moldyn,0,sizeof(t_moldyn));
moldyn->tau=MOLDYN_TAU;
moldyn->time_steps=MOLDYN_RUNS;
moldyn->integrate=velocity_verlet;
- moldyn->potential_force_function=lennard_jones;
/* parse argv */
for(i=1;i<argc;i++) {
int moldyn_integrate(t_moldyn *moldyn) {
- int i;
+ int i,sched;
unsigned int e,m,s,d,v;
t_3dvec p;
/* calculate initial forces */
moldyn->potential_force_function(moldyn);
+ for(sched=0;sched<moldyn->schedule.content_count;sched++) {
+ moldyn->tau=;
+ moldyn->tau_square=;
+
+ // hier weiter ...
+
for(i=0;i<moldyn->time_steps;i++) {
/* integration step */