/*==========================================================================*/
void search_base_vps(char filename[],CVPS *cvps_typ,
DICT_WORD fun_dict[],int num_fun_dict,
DICT_WORD *vps_dict_tmp[],
DICT_WORD vps_dict[],int num_vps_dict_ret,int *ifound)
{/*begin routine*/
/*=======================================================================*/
/* Local variable declarations */
int nline,nkey,i,num;
int ifirst,nfun_key;
int num_vps_dict = num_vps_dict_ret;
NAME fun_key;
DICT_WORD word;
FILE *fp;
/*========================================================================*/
fp = cfopen(filename,"r");
*ifound = 0;
ifirst = 0;
nline = 0;
nkey = 0;
nfun_key = 0;
while(get_fun_key(fp,fun_key,&nline,&nfun_key,filename)){
get_fun_key_index(fun_key,num_fun_dict,fun_dict,nline,
nfun_key,filename,&num);
if(num==6){
set_potvps_dict(vps_dict_tmp,&num_vps_dict,ifirst);
while(get_word(fp,&word,&nline,&nkey,nfun_key,filename)){
put_word_dict(&word,*vps_dict_tmp,num_vps_dict,
fun_key,nline,nkey,nfun_key,filename);
}/*endwhile*/
if(strcasecmp((*vps_dict_tmp)[1].keyarg,cvps_typ->atm1)==0){
*ifound = 1;
dict_save(*vps_dict_tmp,vps_dict,num_vps_dict);
}
}else{
close_fun_key_cnt(fp,fun_key,&nline,nfun_key,filename);
}/*endif*/
}/*end while*/
fclose(fp);
if(*ifound==1){
for(i=1;i<=num_vps_dict;i++){
if((vps_dict[i].iuset==0)&&(vps_dict[i].key_type==1)){
keyword_miss(vps_dict,filename,fun_key,i);}
}/*endfor*/
}/*endif*/
} /*end routine*/
void control_set_mol_params(ATOMMAPS *atommaps,CPOPTS *cpopts,
CPCOEFFS_INFO *cpcoeffs_info,CP_PARSE *cp_parse,
CLASS_PARSE *class_parse,
BONDED *bonded,SURFACE *surface,
FILENAME_PARSE *filename_parse,
FREE_PARSE *free_parse,
DICT_MOL *dict_mol,DICT_WORD *word,
char *fun_key,int *nfun_key,
int iextend,double t_ext,int ifirst,int pi_beads)
/*=======================================================================*/
{/*begin routine*/
/*=======================================================================*/
/* Local variable declarations */
int nline,nkey,i,num,ierr;
FILE *fp;
int *mol_ind_chk; /* Index check */
int *ifound;
int nmol_typ = atommaps->nmol_typ;
int *nmol_jmol_typ = atommaps->nmol_jmol_typ;
int *nres_1mol_jmol_typ = atommaps->nres_1mol_jmol_typ;
int num_fun_dict = dict_mol->num_fun_dict;
char *molsetname = filename_parse->molsetname;
int bond_free_num = bonded->bond_free.num;
int bend_free_num = bonded->bend_free.num;
int tors_free_num = bonded->tors_free.num;
int rbar_sig_free_iopt = bonded->rbar_sig_free.iopt;
int *imoltyp_rbar1_free;
int *imoltyp_rbar2_free;
int *imol_rbar1_free;
int *imol_rbar2_free;
int *ires_rbar1_free;
int *ires_rbar2_free;
int nbar_bond;
int *imoltyp_bond_free = free_parse->imoltyp_bond_free;
int *imol_bond_free = free_parse->imol_bond_free;
int *ires_bond_free = free_parse->ires_bond_free;
int *iatm_bond_free = free_parse->iatm_bond_free;
int *imoltyp_bend_free = free_parse->imoltyp_bend_free;
int *imol_bend_free = free_parse->imol_bend_free;
int *ires_bend_free = free_parse->ires_bend_free;
int *iatm_bend_free = free_parse->iatm_bend_free;
int *imoltyp_tors_free = free_parse->imoltyp_tors_free;
int *imol_tors_free = free_parse->imol_tors_free;
int *ires_tors_free = free_parse->ires_tors_free;
int *iatm_tors_free = free_parse->iatm_tors_free;
/*=======================================================================*/
/* 0) Set up molecular index checking memory */
mol_ind_chk = (int *) cmalloc(nmol_typ*sizeof(int))-1;
ifound = (int *) cmalloc(num_fun_dict*sizeof(int))-1;
for(i=1;i<=nmol_typ;i++){ mol_ind_chk[i]=0;}
for(i=1;i<=num_fun_dict;i++){ ifound[i]=0;}
/*=======================================================================*/
/* I) Fetch a valid functional key word from molset file */
fp = cfopen(molsetname,"r");
nline = 1;
*nfun_key = 0;
word->iuset = 0;
word->key_type = 0;
while(get_fun_key(fp,fun_key,&nline,nfun_key,molsetname)){
get_fun_key_index(fun_key,dict_mol->num_fun_dict,dict_mol->fun_dict,
nline,*nfun_key,molsetname,&num);
/*=======================================================================*/
/* II) Fetch the key words and key args of the functional key word */
/* and stick them into the correct dictionary */
if(num==1){
set_mol_dict(&(dict_mol->mol_dict),&(dict_mol->num_mol_dict),
iextend,class_parse->tau_nhc_def,t_ext,ifirst);
}
nkey=0;
while(get_word(fp,word,&nline,&nkey,*nfun_key,molsetname)){
switch(num){
case 1:
put_word_dict(word,dict_mol->mol_dict,dict_mol->num_mol_dict,
fun_key,nline,nkey,*nfun_key,molsetname);
break;
case 2:
put_word_dict(word,dict_mol->wave_dict,
dict_mol->num_wave_dict,fun_key,nline,nkey,
*nfun_key,molsetname);
break;
case 3:
put_word_dict(word,dict_mol->bond_free_dict,
dict_mol->num_bond_free_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 4:
put_word_dict(word,dict_mol->bend_free_dict,
dict_mol->num_bend_free_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 5:
put_word_dict(word,dict_mol->tors_free_dict,
dict_mol->num_tors_free_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 6:
put_word_dict(word,dict_mol->def_base_dict,
dict_mol->num_def_base_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 7:
put_word_dict(word,dict_mol->user_base_dict,
dict_mol->num_user_base_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 8:
put_word_dict(word,dict_mol->rbar_free_dict,
dict_mol->num_rbar_free_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
case 9:
put_word_dict(word,dict_mol->surface_dict,
dict_mol->num_surface_dict,fun_key,nline,
nkey,*nfun_key,molsetname);
break;
} /* end switch dictionary fills*/
} /* endwhile fetching keywords and keyargs*/
/*=====================================================================*/
/* III) Assign the key args of the key words to the appropriate */
/* program variables */
ifound[num]=1;
switch(num){
case 1:
set_mol_params(filename_parse,fun_key,dict_mol->mol_dict,
dict_mol->num_mol_dict,
class_parse,atommaps,mol_ind_chk,pi_beads);
break;
case 2:
set_wave_params(molsetname,fun_key,
dict_mol->wave_dict,dict_mol->num_wave_dict,
cpopts,cpcoeffs_info,cp_parse);
break;
case 3:
set_bond_free_params(molsetname,fun_key,
dict_mol->bond_free_dict,
dict_mol->num_bond_free_dict,
&(bonded->bond_free),free_parse,
atommaps->nmol_typ);
break;
case 4:
set_bend_free_params(molsetname,fun_key,
dict_mol->bend_free_dict,
dict_mol->num_bend_free_dict,
&(bonded->bend_free),free_parse,
atommaps->nmol_typ);
break;
case 5:
set_tors_free_params(molsetname,fun_key,
dict_mol->tors_free_dict,
dict_mol->num_tors_free_dict,
&(bonded->tors_free),free_parse,
atommaps->nmol_typ);
break;
case 6:
set_def_base_params(filename_parse,dict_mol->def_base_dict,
dict_mol->num_def_base_dict);
break;
case 7:
set_user_base_params(filename_parse,dict_mol->user_base_dict,
dict_mol->num_user_base_dict);
break;
case 8:
set_rbar_free_params(molsetname,fun_key,
dict_mol->rbar_free_dict,
dict_mol->num_rbar_free_dict,
&(bonded->rbar_sig_free),free_parse,
atommaps->nmol_typ);
break;
case 9:
set_surf_params(molsetname,fun_key,
dict_mol->surface_dict,
dict_mol->num_surface_dict,
surface);
break;
} /* end switch assigning dict stuff to variables */
} /*endwhile getting functional keywords data*/
/*=====================================================================*/
/* IV) Make sure everything that is required has been found */
/* if it hasn't either die or define defaults */
if(ifound[1]==0){
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
printf(" Required functional keyword %s not found \n",
dict_mol->fun_dict[1].keyword);
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
if(ifound[6]==0){
set_def_base_params(filename_parse,dict_mol->def_base_dict,
dict_mol->num_def_base_dict);
}/*endif*/
if(ifound[7]==0){
set_user_base_params(filename_parse,dict_mol->user_base_dict,
dict_mol->num_user_base_dict);
}/*endif*/
/*=======================================================================*/
/* IV) Check indices */
for(i = 1;i<=nmol_typ;i++){
if(mol_ind_chk[i]!=1){
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@ \n");
printf("Molecule number %d specified %d times in file %s \n",
i,mol_ind_chk[i],molsetname);
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@ \n");
fflush(stdout);
exit(1);
}/*endif*/
} /*endfor*/
/*=======================================================================*/
/* V) Check free energy indices */
ierr = 0;
if(bond_free_num>0){
for(i=1;i<=2;i++){
if(imol_bond_free[i]>nmol_jmol_typ[imoltyp_bond_free[i]]){ierr=i;}
if(ires_bond_free[i]>MAX(nres_1mol_jmol_typ[imoltyp_bond_free[i]],1))
{ierr=i;}
}/*endfor*/
}/*endif*/
if(bend_free_num>0){
for(i=1;i<=3;i++){
if(imol_bend_free[i]>nmol_jmol_typ[imoltyp_bend_free[i]]){ierr=i;}
if(ires_bend_free[i]>MAX(nres_1mol_jmol_typ[imoltyp_bend_free[i]],1))
{ierr=i;}
}/*endfor*/
}/*endif*/
if(tors_free_num>0){tors_free_num=bonded->tors_free.num;}
if(tors_free_num==1){
for(i=1;i<=4;i++){
if(imol_tors_free[i]>nmol_jmol_typ[imoltyp_tors_free[i]]){ierr=i;}
if(ires_tors_free[i]>MAX(nres_1mol_jmol_typ[imoltyp_tors_free[i]],1))
{ierr=i;}
}/*endfor*/
}/*endif*/
if(tors_free_num==2){
for(i=1;i<=8;i++){
if(imol_tors_free[i]>nmol_jmol_typ[imoltyp_tors_free[i]]){ierr=i;}
if(ires_tors_free[i]>MAX(nres_1mol_jmol_typ[imoltyp_tors_free[i]],1))
{ierr=i;}
}/*endfor*/
}/*endif*/
if(rbar_sig_free_iopt>0){
imoltyp_rbar1_free = free_parse->imoltyp_rbar1_free;
imoltyp_rbar2_free = free_parse->imoltyp_rbar2_free;
imol_rbar1_free = free_parse->imol_rbar1_free;
imol_rbar2_free = free_parse->imol_rbar2_free;
ires_rbar1_free = free_parse->ires_rbar1_free;
ires_rbar2_free = free_parse->ires_rbar2_free;
nbar_bond = free_parse->nbar_bond;
for(i=1;i<=nbar_bond;i++){
if(imol_rbar1_free[i]>nmol_jmol_typ[imoltyp_rbar1_free[i]]){ierr=1;}
if(imol_rbar2_free[i]>nmol_jmol_typ[imoltyp_rbar2_free[i]]){ierr=2;}
if(ires_rbar1_free[i]>
MAX(nres_1mol_jmol_typ[imoltyp_rbar1_free[i]],1)){ierr=1;}
if(ires_rbar2_free[i]>
MAX(nres_1mol_jmol_typ[imoltyp_rbar2_free[i]],1)){ierr=2;}
}/*endfor*/
}/*endif*/
if(ierr>0){
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
printf("Error specifing the %dth atom in a free energy def \n",ierr);
printf("in set up file %s \n",molsetname);
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
/*=======================================================================*/
/* VI) Free memory */
cfree(&mol_ind_chk[1]);
cfree(&ifound[1]);
/*-----------------------------------------------------------------------*/
}/*end routine*/