void set_atm_params(DICT_WORD atm_dict[],int num_atm_dict,
char fun_key[],char filename[],
int jmol_typ,int jres, int jres_off,
CPATOM_MAPS *cpatom_maps,MDATOM_MAPS *atommaps,
BUILD_INTRA *build_intra,MDCLATOMS_INFO *clatoms_info,
MDGHOST_ATOMS *ghost_atoms,MDCONSTRNT *mdconstrnt)
/*=======================================================================*/
{/*begin routine*/
/*=======================================================================*/
/* Local Variables */
NAME site;
int i,iii,num,num2,num3,num4,iatm_ind,imask,index,num1;
int itype,iatm_ind_sm,ifound;
double dnum;
/*=======================================================================*/
/* I) Check for missing key words */
for(i=1;i<=num_atm_dict;i++){
if(atm_dict[i].iuset==0 && atm_dict[i].key_type==1){
keyword_miss(atm_dict,filename,fun_key,i);}
}/*endfor*/
/*=======================================================================*/
/* II) Get atm index */
sscanf(atm_dict[2].keyarg,"%d",&iatm_ind);
index = 2;
if(iatm_ind>build_intra->natmind_1res_now||iatm_ind<0){
keyarg_barf(atm_dict,filename,fun_key,index);}
imask = build_intra->mask_atm[iatm_ind];
/*=======================================================================*/
/*=======================================================================*/
if(imask>0){
/*=======================================================================*/
/* III) Get rejiggered atm index */
/*-----------------------------------------------------------------------*/
iatm_ind = (build_intra->index_atm)[iatm_ind];
if(iatm_ind>build_intra->natm_1res_now||iatm_ind<0){
keyarg_barf(atm_dict,filename,fun_key,index);}
build_intra->iatm_ind_chk[iatm_ind]++;
iatm_ind_sm = iatm_ind;
iatm_ind = iatm_ind + clatoms_info->natm_tot;
/*=======================================================================*/
/* IV) Fill the dictionary with words */
/*-----------------------------------------------------------------------*/
/* 3) \mass{} */
sscanf(atm_dict[3].keyarg,"%lg",&dnum);
index = 3;
if(dnum<=0.0){
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
clatoms_info->mass[iatm_ind] = dnum;
/*--------------------------------------------------------------------*/
/* 4) \charge{} */
sscanf(atm_dict[4].keyarg,"%lg",&dnum);
clatoms_info->q[iatm_ind] = dnum;
/*--------------------------------------------------------------------*/
/* 5) \alpha_pol{} */
sscanf(atm_dict[5].keyarg,"%lg",&dnum);
index = 5;
if(dnum<0.0){
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
clatoms_info->alp_pol[iatm_ind] = dnum;
/*--------------------------------------------------------------------*/
/* 6) \b_neut{} */
sscanf(atm_dict[6].keyarg,"%lg",&dnum);
clatoms_info->b_neut[iatm_ind] = dnum;
/*--------------------------------------------------------------------*/
/* 7) \valence{} */
sscanf(atm_dict[7].keyarg,"%d",&num);
build_intra->bond_site[iatm_ind_sm].valence = num;
index = 7;
if(num<0||num>MAX_VALENCE){
keyarg_barf(atm_dict,filename,fun_key,index);}
/*--------------------------------------------------------------------*/
/* 8) \improper_def{} */
strcpy(build_intra->strip1,atm_dict[8].keyarg);
parse_improp(build_intra->strip1,build_intra->strip2,&num1,&num2,&num3,
&num4);
build_intra->bond_site[iatm_ind_sm].improper_ind[1]=num1+1;
build_intra->bond_site[iatm_ind_sm].improper_ind[2]=num2+1;
build_intra->bond_site[iatm_ind_sm].improper_ind[3]=num3+1;
build_intra->bond_site[iatm_ind_sm].improper_ind[4]=num4+1;
index = 8;
if((num1+num2+num3+num4)!=0&&(num1+num2+num3+num4)!=6){
keyarg_barf(atm_dict,filename,fun_key,index);}
if((num1+num2+num3+num4)==6){
if(num1<0||num1>3||num2<0||num2>3||num3<0||num3>3||num4<0||num4>3||
num1==num2||num1==num3||num2==num3||num1==num4||num2==num4||
num3==num4){
keyarg_barf(atm_dict,filename,fun_key,index);}}
/*--------------------------------------------------------------------*/
/* 9) \bond_site_1{} */
strcpy(build_intra->strip1,atm_dict[9].keyarg);
parse_bond_site(build_intra->strip1,build_intra->strip2,site,&num2,&num3);
strcpy(build_intra->bond_site[iatm_ind_sm].bond_site_name[1],site);
build_intra->bond_site[iatm_ind_sm].branch_1[1] = num2;
build_intra->bond_site[iatm_ind_sm].branch_2[1] = num3;
index = 9;
if(strlen(site)==0||num2<-1||num3<-1||num2>MAX_VALENCE||num3>MAX_VALENCE){
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
/*--------------------------------------------------------------------*/
/* 10) \bond_site_2{} */
strcpy(build_intra->strip1,atm_dict[10].keyarg);
parse_bond_site(build_intra->strip1,build_intra->strip2,site,&num2,&num3);
strcpy(build_intra->bond_site[iatm_ind_sm].bond_site_name[2],site);
build_intra->bond_site[iatm_ind_sm].branch_1[2] = num2;
build_intra->bond_site[iatm_ind_sm].branch_2[2] = num3;
index = 10;
if(strlen(site)==0||num2<-1||num3<-1||num2>MAX_VALENCE||num3>MAX_VALENCE){
keyarg_barf(atm_dict,filename,fun_key,index);
}
/*---------------------------------------------------------------------*/
/* 11) \bond_site_3{} */
strcpy(build_intra->strip1,atm_dict[11].keyarg);
parse_bond_site(build_intra->strip1,build_intra->strip2,site,&num2,&num3);
strcpy(build_intra->bond_site[iatm_ind_sm].bond_site_name[3],site);
build_intra->bond_site[iatm_ind_sm].branch_1[3] = num2;
build_intra->bond_site[iatm_ind_sm].branch_2[3] = num3;
index = 11;
if(strlen(site)==0||num2<-1||num3<-1||num2>MAX_VALENCE||num3>MAX_VALENCE){
keyarg_barf(atm_dict,filename,fun_key,index);}
/*---------------------------------------------------------------------*/
/* 12) \bond_site_4{} */
strcpy(build_intra->strip1,atm_dict[12].keyarg);
parse_bond_site(build_intra->strip1,build_intra->strip2,site,&num2,&num3);
strcpy(build_intra->bond_site[iatm_ind_sm].bond_site_name[4],site);
build_intra->bond_site[iatm_ind_sm].branch_1[4] = num2;
build_intra->bond_site[iatm_ind_sm].branch_2[4] = num3;
index = 12;
if(strlen(site)==0||num2<-1||num3<-1||num2>MAX_VALENCE||num3>MAX_VALENCE){
keyarg_barf(atm_dict,filename,fun_key,index);}
/*------------------------------------------------------------------------*/
/* 15) \cp_atom{} */
ifound = 0;
if(strcasecmp(atm_dict[15].keyarg,"yes")==0){
ifound=1;cpatom_maps->cp_atm_flag[iatm_ind] = 1;
}
if(strcasecmp(atm_dict[15].keyarg,"no")==0){
ifound=1;cpatom_maps->cp_atm_flag[iatm_ind] = 0;
}
/*--------------------------------------------------------------------*/
/* 13) \cp_valence_up{} */
cpatom_maps->cp_vlnc_up[iatm_ind] = 0;
if(atm_dict[13].iuset==1){
sscanf(atm_dict[13].keyarg,"%d",&num);
cpatom_maps->cp_vlnc_up[iatm_ind] = num;
}/*endif*/
if(atm_dict[13].iuset==0 && cpatom_maps->cp_atm_flag[iatm_ind]==1){
index = 13;
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
/*--------------------------------------------------------------------*/
/* 14) \cp_valence_dn{} */
cpatom_maps->cp_vlnc_dn[iatm_ind] = cpatom_maps->cp_vlnc_up[iatm_ind];
if(atm_dict[14].iuset == 1){
sscanf(atm_dict[14].keyarg,"%d",&num);
cpatom_maps->cp_vlnc_dn[iatm_ind] = num;
}/*endif*/
/*------------------------------------------------------------------------*/
/* 16) /def_ghost1{} */
ghost_atoms->ighost_flag[iatm_ind] = 0;
if(atm_dict[16].iuset!=0){
set_ghost(ghost_atoms,clatoms_info,atommaps,build_intra,
atm_dict,num_atm_dict,
filename,fun_key,iatm_ind);
}/*endif*/
/*------------------------------------------------------------------------*/
/* 17) \label{} */
index = 16+NCOEF_GHOST_MAX;
ifound = 0;
if(strcasecmp(atm_dict[index].keyarg,"standard")==0){
ifound=1;mdconstrnt->atom_label[iatm_ind] = 0;
}
if(strcasecmp(atm_dict[index].keyarg,"backbone")==0){
ifound=1;mdconstrnt->atom_label[iatm_ind] = 1;
}
if(strcasecmp(atm_dict[index].keyarg,"sidechain")==0){
ifound=1;mdconstrnt->atom_label[iatm_ind] = 2;
}
if(ifound==0){
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
/*--------------------------------------------------------------------*/
/* 18+NCOEF_GHOST_MAX) \cp_valence_true_up{} */
cpatom_maps->cp_vlnc_true_up[iatm_ind] = cpatom_maps->cp_vlnc_up[iatm_ind];
if(atm_dict[18+NCOEF_GHOST_MAX].iuset == 1){
sscanf(atm_dict[18+NCOEF_GHOST_MAX].keyarg,"%d",&num);
cpatom_maps->cp_vlnc_true_up[iatm_ind] = num;
if (num>cpatom_maps->cp_vlnc_up[iatm_ind]){
index = 18+NCOEF_GHOST_MAX;
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
}/*endif*/
/*--------------------------------------------------------------------*/
/* 19+NCOEF_GHOST_MAX) \cp_valence_true_dn{} */
cpatom_maps->cp_vlnc_true_dn[iatm_ind] = cpatom_maps->cp_vlnc_true_up[iatm_ind];
if(atm_dict[19+NCOEF_GHOST_MAX].iuset == 1){
sscanf(atm_dict[19+NCOEF_GHOST_MAX].keyarg,"%d",&num);
cpatom_maps->cp_vlnc_true_dn[iatm_ind] = num;
if (num>cpatom_maps->cp_vlnc_dn[iatm_ind]){
index = 19+NCOEF_GHOST_MAX;
keyarg_barf(atm_dict,filename,fun_key,index);
}/*endif*/
}/*endif*/
/*------------------------------------------------------------------------*/
/*====================================================================*/
/* IV) Do up atom types */
itype = atommaps->natm_typ + 1;
for(i=1;i<=atommaps->natm_typ;i++){
if(strcasecmp(atm_dict[1].keyarg,atommaps->atm_typ[i])==0)
itype=i;
} /*endfor*/
if(itype>build_intra->natm_typ_max){
build_intra->natm_typ_max+=NMEM_MIN;
atommaps->atm_typ = (NAME *)
crealloc(&(atommaps->atm_typ[1]),
(build_intra->natm_typ_max)*sizeof(NAME),"set_atm_params")-1;
}/*endif*/
if(itype==atommaps->natm_typ+1){
atommaps->natm_typ+=1;
strcpy(atommaps->atm_typ[itype],atm_dict[1].keyarg);
}/*endif*/
/*====================================================================*/
/* V) Do up types */
atommaps->iatm_mol_typ[iatm_ind] = jmol_typ;
atommaps->iatm_mol_num[iatm_ind] = 1;
atommaps->iatm_res_num[iatm_ind] = jres;
atommaps->iatm_atm_typ[iatm_ind] = itype;
atommaps->iatm_res_typ[iatm_ind] =
atommaps->ires_typ_jres_jmol_typ[jres+jres_off];
/*====================================================================*/
/*====================================================================*/
} /*endif (imask>0) */
/*======================================================================*/
} /*end routine*/
/*
* Places a ghost somewhere.
*/
s16b place_ghost(void)
{
#if 0 /* DGDGDGDG */
int y, x, hp, level, grace, gclass;
monster_race *r_ptr = &r_info[max_r_idx - 1];
FILE *fp;
bool err = FALSE;
bool town = FALSE;
char name[100];
char tmp[1024];
/* Hack -- no ghosts in the town */
if (!dun_level) return (FALSE);
/* Already have a ghost */
if (r_ptr->cur_num >= r_ptr->max_num)
{
return (FALSE);
}
/* Dungeon -- Use Dungeon Level */
else
{
/* And even then, it only happens sometimes */
if (14 > randint((dun_level / 2) + 11)) return (FALSE);
/* Only a 45% chance */
if (magik(45)) return (FALSE);
/* Level is dungeon level */
level = dun_level;
}
/* Choose a bones file */
sprintf(tmp, "%s%sbone%03d.%03d", ANGBAND_DIR_BONE, PATH_SEP, dungeon_type, level);
/* Grab permission */
safe_setuid_grab();
/* Open the bones file */
fp = my_fopen(tmp, "r");
/* Drop permission */
safe_setuid_drop();
/* No bones file to use */
if (!fp) return (FALSE);
/* Scan the file */
err = (fscanf(fp, "%[^\n]\n%d\n%d\n%d", name, &hp, &grace, &gclass) != 4);
/* Close the file */
fclose(fp);
/* Previously, the bone file would now be deleted. The new
* method is to only remove the bone file when the ghost is
* destroyed. This means that failing to kill a ghost will
* not lose it permenently -TM-
* fd_kill(tmp); */
/* Catch errors */
if (err)
{
msg_print("Warning -- deleted corrupt 'ghost' file!");
return (FALSE);
}
/* Create "town" flag */
/* TM- What is this? Previously, if the player and dungeon levels
* were equal then a 'town' ghost was created. I can't see why
* 'town'. They are simply ghosts with abilities determined by
* previous class. Currently we just pick between the two.
* WAS: if (level == p_ptr->lev) town = TRUE;
*/
if (!rand_int(2)) town = TRUE;
/* Set up the ghost */
set_ghost(name, hp, grace, gclass, level, town);
/* Hack -- pick a nice (far away) location */
while (1)
{
/* Pick a location */
y = randint(cur_hgt - 2);
x = randint(cur_wid - 2);
/* Require "naked" floor grid */
if (!cave_empty_bold(y, x)) continue;
/* Accept far away grids */
if (distance(p_ptr->py, p_ptr->px, y, x) > MAX_SIGHT + 5) break;
}
/*** Place the Ghost by Hand (so no-one else does it accidentally) ***/
r_ptr->cur_num = 0;
r_ptr->max_num = 1;
if (!place_monster_one(y, x, max_r_idx - 1, 0, FALSE, MSTATUS_ENEMY))
{
return FALSE;
}
/* Make sure it looks right */
r_ptr->x_attr = r_ptr->d_attr;
r_ptr->x_char = r_ptr->d_char;
return TRUE;
#else
return (FALSE);
#endif
}
