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fixed attrr region + ifdef'ed constraints along 110 + write final save and visual...
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
f0edd0b
..
31e5f0a
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-420,12
+420,12
@@
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
+1095,25
@@
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;
}
+ 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;
}