csp.type|=CHSATTR_TCTRL;
}
if(!strncmp(word[i],"prelax",6)) {
- csp.dp=atof(word[++i]);
+ csp.dp=atof(word[++i])*BAR;
csp.type|=CHSATTR_PRELAX;
}
if(!strncmp(word[i],"trelax",6)) {
double delta;
- if(!(mdrun->sattr&SATTR_PRELAX))
+ if(!(mdrun->sattr&SATTR_PRELAX)) {
return TRUE;
+ }
delta=moldyn->p_avg-moldyn->p_ref;
tau=mdrun->timestep;
/* check whether relaxation steps are necessary */
- if(!((check_pressure(moldyn,mdrun)==FALSE)|\
- (check_temperature(moldyn,mdrun)==FALSE))) {
+ if((check_pressure(moldyn,mdrun)==TRUE)&\
+ (check_temperature(moldyn,mdrun)==TRUE)) {
/* be verbose */
stage_print("\n###########################\n");