projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
added trafo c code
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
f0edd0b
..
062224b
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-393,6
+393,14
@@
int mdrun_parse_config(t_mdrun *mdrun) {
continue;
}
continue;
}
+ // offset
+ if(word[i][0]=='o') {
+ fp.o_params.o.x=atof(word[++i])*fp.lc;
+ fp.o_params.o.y=atof(word[++i])*fp.lc;
+ fp.o_params.o.z=atof(word[++i])*fp.lc;
+ fp.o_params.use=1;
+ continue;
+ }
i+=1;
}
add_stage(mdrun,STAGE_FILL,&fp);
i+=1;
}
add_stage(mdrun,STAGE_FILL,&fp);
@@
-420,12
+428,12
@@
int mdrun_parse_config(t_mdrun *mdrun) {
}
i=2;
if(cap.type&CHAATTR_REGION) {
}
i=2;
if(cap.type&CHAATTR_REGION) {
- cap.x0=atof(word[
1
]);
- cap.y0=atof(word[
2
]);
- cap.z0=atof(word[
3
]);
- cap.x1=atof(word[
4
]);
- cap.y1=atof(word[
5
]);
- cap.z1=atof(word[
6
]);
+ cap.x0=atof(word[
2
]);
+ cap.y0=atof(word[
3
]);
+ cap.z0=atof(word[
4
]);
+ cap.x1=atof(word[
5
]);
+ cap.y1=atof(word[
6
]);
+ cap.z1=atof(word[
7
]);
i+=6;
}
if(cap.type&CHAATTR_ELEMENT) {
i+=6;
}
if(cap.type&CHAATTR_ELEMENT) {
@@
-1095,22
+1103,27
@@
int chaatr(t_moldyn *moldyn,t_mdrun *mdrun) {
continue;
}
if(cap->type&CHAATTR_REGION) {
continue;
}
if(cap->type&CHAATTR_REGION) {
- if(cap->x0
<
atom->r.x)
+ if(cap->x0
>
atom->r.x)
continue;
continue;
- if(cap->y0
<
atom->r.y)
+ if(cap->y0
>
atom->r.y)
continue;
continue;
- if(cap->z0
<
atom->r.z)
+ if(cap->z0
>
atom->r.z)
continue;
continue;
- if(cap->x1
>
atom->r.x)
+ if(cap->x1
<
atom->r.x)
continue;
continue;
- if(cap->y1
>
atom->r.y)
+ if(cap->y1
<
atom->r.y)
continue;
continue;
- if(cap->z1
>
atom->r.z)
+ if(cap->z1
<
atom->r.z)
continue;
}
continue;
}
+ if(!(cap->type&CHAATTR_TOTALV))
+ printf(" changing attributes of atom %d (0x%x)\n",
+ i,cap->attr);
atom->attr=cap->attr;
}
atom->attr=cap->attr;
}
+ printf("\n\n");
+
return 0;
}
return 0;
}
@@
-1312,7
+1325,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
o.x+=0.25*fp->lc;
o.y=o.x;
o.z=o.x;
o.x+=0.25*fp->lc;
o.y=o.x;
o.z=o.x;
@@
-1323,7
+1337,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
break;
default:
break;
default:
@@
-1336,7
+1351,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
break;
}
moldyn_bc_check(moldyn);
break;
}
moldyn_bc_check(moldyn);