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fixed compiler warnings
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
bd70d00
..
f402e40
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-17,11
+17,6
@@
#include "potentials/tersoff.h"
#endif
#include "potentials/tersoff.h"
#endif
-/* pse */
-#define PSE_MASS
-#include "pse.h"
-#undef PSE_MASS
-
#define ME "[mdrun]"
/*
#define ME "[mdrun]"
/*
@@
-308,10
+303,12
@@
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
+344,7
@@
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
+385,7
@@
int mdrun_parse_config(t_mdrun *mdrun) {
default:
break;
}
default:
break;
}
+ continue;
}
i+=1;
}
i+=1;
@@
-463,7
+462,9
@@
int mdrun_parse_config(t_mdrun *mdrun) {
csp.type=0;
for(i=1;i<wcnt;i++) {
if(!strncmp(word[i],"pctrl",5)) {
csp.type=0;
for(i=1;i<wcnt;i++) {
if(!strncmp(word[i],"pctrl",5)) {
- csp.ptau=0.01/(atof(word[++i])*GPA);
+ csp.ptau=atof(word[++i]);
+ if(csp.ptau>0)
+ csp.ptau=0.01/(csp.ptau*GPA);
csp.type|=CHSATTR_PCTRL;
}
if(!strncmp(word[i],"tctrl",5)) {
csp.type|=CHSATTR_PCTRL;
}
if(!strncmp(word[i],"tctrl",5)) {
@@
-1056,13
+1057,13
@@
int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
if(csp->ptau>0)
set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
else
if(csp->ptau>0)
set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
else
- set_p_scale(moldyn,P_SCALE_
BERENDSEN,csp->ptau
);
+ set_p_scale(moldyn,P_SCALE_
NONE,1.0
);
}
if(csp->type&CHSATTR_TCTRL) {
if(csp->ttau>0)
set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
else
}
if(csp->type&CHSATTR_TCTRL) {
if(csp->ttau>0)
set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
else
- set_t_scale(moldyn,T_SCALE_
BERENDSEN,csp->ttau
);
+ set_t_scale(moldyn,T_SCALE_
NONE,1.0
);
}
if(csp->type&CHSATTR_PRELAX) {
if(csp->dp<0)
}
if(csp->type&CHSATTR_PRELAX) {
if(csp->dp<0)
@@
-1255,8
+1256,9
@@
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),