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fixed fill command
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Fri, 6 Feb 2009 08:19:07 +0000
(09:19 +0100)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Fri, 6 Feb 2009 08:19:07 +0000
(09:19 +0100)
mdrun.c
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diff --git
a/mdrun.c
b/mdrun.c
index
bd70d00
..
c30ce5f
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-308,10
+308,12
@@
int mdrun_parse_config(t_mdrun *mdrun) {
fp.lz=atoi(word[++i]);
fp.lc=atof(word[++i]);
mdrun->lc=fp.lc;
fp.lz=atoi(word[++i]);
fp.lc=atof(word[++i]);
mdrun->lc=fp.lc;
+ continue;
}
if(!strncmp(word[i],"eb",2)) {
fp.fill_element=atoi(word[++i]);
fp.fill_brand=atoi(word[++i]);
}
if(!strncmp(word[i],"eb",2)) {
fp.fill_element=atoi(word[++i]);
fp.fill_brand=atoi(word[++i]);
+ continue;
}
if(word[i][0]=='p') {
i+=1;
}
if(word[i][0]=='p') {
i+=1;
@@
-347,6
+349,7
@@
int mdrun_parse_config(t_mdrun *mdrun) {
fp.p_params.d.y=atof(word[++i]);
fp.p_params.d.z=atof(word[++i]);
}
fp.p_params.d.y=atof(word[++i]);
fp.p_params.d.z=atof(word[++i]);
}
+ continue;
}
if(word[i][0]=='d') {
switch(word[++i][0]) {
}
if(word[i][0]=='d') {
switch(word[++i][0]) {
@@
-387,6
+390,7
@@
int mdrun_parse_config(t_mdrun *mdrun) {
default:
break;
}
default:
break;
}
+ continue;
}
i+=1;
}
i+=1;
@@
-1255,8
+1259,9
@@
int mdrun_hook(void *ptr1,void *ptr2) {
create_lattice(moldyn,
fp->lattice,fp->lc,
create_lattice(moldyn,
fp->lattice,fp->lc,
- mdrun->element1,
- DEFAULT_ATOM_ATTR,0,
+ fp->fill_element,
+ DEFAULT_ATOM_ATTR,
+ fp->fill_brand,
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),