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[physik/posic.git]
/
moldyn.c
diff --git
a/moldyn.c
b/moldyn.c
index
f564075
..
881f0b6
100644
(file)
--- a/
moldyn.c
+++ b/
moldyn.c
@@
-344,7
+344,10
@@
int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
switch(type) {
case CUBIC:
switch(type) {
case CUBIC:
- ret=cubic_init(a,b,c,lc,atom,NULL);
+ origin.x=0.5*lc;
+ origin.y=0.5*lc;
+ origin.z=0.5*lc;
+ ret=cubic_init(a,b,c,lc,atom,&origin);
break;
case FCC:
ret=fcc_init(a,b,c,lc,atom,NULL);
break;
case FCC:
ret=fcc_init(a,b,c,lc,atom,NULL);
@@
-399,8
+402,8
@@
int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
for(i=0;i<a;i++) {
r.y=o.y;
for(j=0;j<b;j++) {
for(i=0;i<a;i++) {
r.y=o.y;
for(j=0;j<b;j++) {
+ r.z=o.z;
for(k=0;k<c;k++) {
for(k=0;k<c;k++) {
- r.z=o.z;
v3_copy(&(atom[count].r),&r);
count+=1;
r.z+=lc;
v3_copy(&(atom[count].r),&r);
count+=1;
r.z+=lc;
@@
-1149,8
+1152,10
@@
int moldyn_integrate(t_moldyn *moldyn) {
/* energy scaling factor */
energy_scale=moldyn->count*EV;
/* energy scaling factor */
energy_scale=moldyn->count*EV;
+printf("debug: %f\n",moldyn->atom[0].f.x);
/* calculate initial forces */
potential_force_calc(moldyn);
/* calculate initial forces */
potential_force_calc(moldyn);
+printf("debug: %f\n",moldyn->atom[0].f.x);
/* some stupid checks before we actually start calculating bullshit */
if(moldyn->cutoff>0.5*moldyn->dim.x)
/* some stupid checks before we actually start calculating bullshit */
if(moldyn->cutoff>0.5*moldyn->dim.x)
@@
-1232,8
+1237,8
@@
int moldyn_integrate(t_moldyn *moldyn) {
if(!(i%v)) {
visual_atoms(&(moldyn->vis),moldyn->time,
moldyn->atom,moldyn->count);
if(!(i%v)) {
visual_atoms(&(moldyn->vis),moldyn->time,
moldyn->atom,moldyn->count);
- printf("\rsched: %d, steps: %d, debug: %f
| %f
",
- sched->count,i,moldyn->p/ATM
,moldyn->p/ATM
);
+ printf("\rsched: %d, steps: %d, debug: %f",
+ sched->count,i,moldyn->p/ATM);
fflush(stdout);
}
}
fflush(stdout);
}
}