char *wptr;
char word[16][32];
int wcnt;
- int i;
+ int i,o;
t_insert_atoms_params iap;
t_continue_params cp;
}
else if(!strncmp(word[0],"cutoff",6))
mdrun->cutoff=atof(word[1]);
+ else if(!strncmp(word[0],"nnd",3))
+ mdrun->nnd=atof(word[1]);
else if(!strncmp(word[0],"intalgo",7)) {
if(!strncmp(word[1],"verlet",5))
mdrun->intalgo=MOLDYN_INTEGRATE_VERLET;
}
else if(!strncmp(word[0],"element1",8)) {
mdrun->element1=atoi(word[1]);
- switch(mdrun->element1) {
- case SI:
- mdrun->m1=M_SI;
- break;
- case C:
- mdrun->m1=M_C;
- break;
- default:
- printf("%s unknown element1: %s|%d\n",
- ME,word[1],mdrun->element1);
- return -1;
- }
+ mdrun->m1=pse_mass[mdrun->element1];
}
else if(!strncmp(word[0],"element2",8)) {
mdrun->element2=atoi(word[1]);
- switch(mdrun->element2) {
- case SI:
- mdrun->m2=M_SI;
- break;
- case C:
- mdrun->m2=M_C;
- break;
- default:
- printf("%s unknown element2: %s|%d\n",
- ME,word[1],mdrun->element2);
- return -1;
- }
+ mdrun->m2=pse_mass[mdrun->element2];
}
else if(!strncmp(word[0],"fill",6)) {
// only lc mode by now
mdrun->lx=atoi(word[2]);
mdrun->ly=atoi(word[3]);
mdrun->lz=atoi(word[4]);
+ mdrun->lc=atof(word[5]);
}
else if(!strncmp(word[0],"aattr",5)) {
// for aatrib line we need a special stage
break;
}
}
- i=1;
+ i=2;
if(cap.type&CHAATTR_REGION) {
cap.x0=atof(word[1]);
cap.y0=atof(word[2]);
cap.element=atoi(word[i]);
i+=1;
}
- wptr=word[i];
- for(i=0;i<strlen(wptr);i++) {
- switch(word[2][i]) {
+ for(o=0;o<strlen(word[i]);o++) {
+ switch(word[i][o]) {
case 'b':
cap.attr|=ATOM_ATTR_VB;
break;
else if(!strncmp(word[0],"sattr",5)) {
// for satrib line we need a special stage
// containing one schedule of 0 loops ...
+ csp.type=0;
for(i=1;i<wcnt;i++) {
if(!strncmp(word[i],"pctrl",5)) {
- csp.ptau=atof(word[++i]);
+ csp.ptau=0.01/(atof(word[++i])*GPA);
+ csp.type|=CHSATTR_PCTRL;
}
if(!strncmp(word[i],"tctrl",5)) {
csp.ttau=atof(word[++i]);
+ 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)) {
csp.dt=atof(word[++i]);
+ csp.type|=CHSATTR_TRELAX;
}
if(!strncmp(word[i],"rsteps",6)) {
csp.rsteps=atoi(word[++i]);
+ csp.type|=CHSATTR_RSTEPS;
}
if(!strncmp(word[i],"avgrst",6)) {
csp.avgrst=atoi(word[++i]);
+ csp.type|=CHSATTR_AVGRST;
}
}
add_stage(mdrun,STAGE_CHSATTR,&csp);
}
}
// only rand mode by now
- if(word[8][0]=='t')
+ if(word[8][0]=='t') {
iap.type=INS_TOTAL;
+ iap.cr=atof(word[9]);
+ }
else {
iap.type=INS_REGION;
iap.x0=atof(word[8]);
iap.x1=atof(word[11]);
iap.y1=atof(word[12]);
iap.z1=atof(word[13]);
+ iap.cr=atof(word[14]);
}
add_stage(mdrun,STAGE_INSERT_ATOMS,&iap);
}
double delta;
- if(!(mdrun->sattr&SATTR_PRELAX))
+ if(!(mdrun->sattr&SATTR_PRELAX)) {
+printf("##### gleich raus!\n");
return TRUE;
+ }
delta=moldyn->p_avg-moldyn->p_ref;
if(delta>mdrun->dp)
return FALSE;
+printf("##### nach check raus (%f/%f)!\n",delta,mdrun->dp);
return TRUE;
}
}
add_atom(moldyn,iap->element,pse_mass[iap->element],
iap->brand,iap->attr,&r,&v);
- printf("%s atom inserted: %f %f %f | d squared = %f\n",
- ME,r.x,r.y,r.z,dmin);
+ printf("%s atom inserted (%d/%d): %f %f %f\n",
+ ME,(iap->cnt_steps+1)*iap->ins_atoms,
+ iap->ins_steps*iap->ins_atoms,r.x,r.y,r.z);
+ printf(" -> d2 = %f/%f\n",dmin,iap->cr*iap->cr);
cnt+=1;
}
}
if(csp->type&CHSATTR_AVGRST) {
if(csp->avgrst)
- mdrun->sattr|=CHSATTR_AVGRST;
+ mdrun->sattr|=SATTR_AVGRST;
else
- mdrun->sattr&=(~(CHSATTR_AVGRST));
+ mdrun->sattr&=(~(SATTR_AVGRST));
}
if(csp->type&CHSATTR_RSTEPS) {
mdrun->relax_steps=csp->rsteps;
return 0;
}
+#define stage_print(m) if(!(stage->executed)) \
+ printf("%s",m)
+
int mdrun_hook(void *ptr1,void *ptr2) {
t_moldyn *moldyn;
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");
+ stage_print("# [mdrun] executing stage #\n");
+ stage_print("###########################\n\n");
/* stage specific stuff */
switch(stage->type) {
case STAGE_INSERT_ATOMS:
+ stage_print(" -> insert atoms\n\n");
iap=stage->params;
if(iap->cnt_steps==iap->ins_steps) {
change_stage=TRUE;
iap->cnt_steps+=1;
break;
case STAGE_CONTINUE:
+ stage_print(" -> continue\n\n");
if(stage->executed==TRUE) {
change_stage=TRUE;
break;
steps=cp->runs;
break;
case STAGE_ANNEAL:
+ stage_print(" -> anneal\n\n");
ap=stage->params;
if(ap->count==ap->runs) {
change_stage=TRUE;
ap->count+=1;
break;
case STAGE_CHAATTR:
+ stage_print(" -> chaattr\n\n");
chaatr(moldyn,mdrun);
change_stage=TRUE;
break;
case STAGE_CHSATTR:
+ stage_print(" -> chsattr\n\n");
chsattr(moldyn,mdrun);
change_stage=TRUE;
break;
t_moldyn moldyn;
t_3dvec o;
- /* clear mdrun struct */
+ /* clear structs */
memset(&mdrun,0,sizeof(t_mdrun));
+ memset(&moldyn,0,sizeof(t_moldyn));
/* parse arguments */
if(mdrun_parse_argv(&mdrun,argc,argv)<0)
switch(mdrun.lattice) {
case FCC:
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
- mdrun.m1,0,0,mdrun.lx,
+ mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
mdrun.ly,mdrun.lz,NULL);
break;
case DIAMOND:
create_lattice(&moldyn,DIAMOND,mdrun.lc,mdrun.element1,
- mdrun.m1,0,0,mdrun.lx,
+ mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
mdrun.ly,mdrun.lz,NULL);
break;
case ZINCBLENDE:
o.x=0.5*0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
- mdrun.m1,0,0,mdrun.lx,
+ mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
mdrun.ly,mdrun.lz,&o);
o.x+=0.25*mdrun.lc; o.y=o.x; o.z=o.x;
create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element2,
- mdrun.m2,0,1,mdrun.lx,
+ mdrun.m2,DEFAULT_ATOM_ATTR,1,mdrun.lx,
mdrun.ly,mdrun.lz,&o);
break;
default:
projects / physik / posic.git / blobdiff