| 
 
  | 
    
     | babel-1.6 |  
     | Makefile, 
README.1ST, 
addh.c, 
addh2.c, 
aromatic.c, 
assbnd.c, 
asstypes.c, 
babel.h, 
bblmacs.h, 
bblmast.h, 
bbltyp.h, 
block.c, 
bndord.c, 
bo.c, 
buildct.c, 
combine.c, 
convert.c, 
delatms.c, 
delh2o.c, 
element.lis, 
filesrch.c, 
fileutil.c, 
gastchg.c, 
gauss.hdr, 
htoend.c, 
int2cart.c, 
intcart.c, 
menus.c, 
miniums.c, 
molwt.c, 
new.lis, 
nodummy.c, 
orient.c, 
precip.c, 
printbad.c, 
progress.c, 
psgvb.hdr, 
quanta.lis, 
rdalch.c, 
rdampout.c, 
rdbalst.c, 
rdbgf.c, 
rdboogie.c, 
rdc3d.c, 
rdcacao.c, 
rdcadpac.c, 
rdcharmm.c, 
rdcsd.c, 
rddock.c, 
rddpdb.c, 
rdelmnts.c, 
rdfdat.c, 
rdfeat.c, 
rdfract.c, 
rdg96.c, 
rdgamout.c, 
rdgauout.c, 
rdgzmat.c, 
rdhin.c, 
rdinsite.c, 
rdint.c, 
rdirc.c, 
rdisis.c, 
rdm3d.c, 
rdmacmod.c, 
rdmacmol.c, 
rdmdl.c, 
rdmicro.c, 
rdmm2.c, 
rdmm2in.c, 
rdmm3.c, 
rdmolen.c, 
rdmopac.c, 
rdmopcrt.c, 
rdpcmod.c, 
rdpdb.c, 
rdprep.c, 
rdpsgout.c, 
rdpsgvin.c, 
rdquanta.c, 
rdschak.c, 
rdshelx.c, 
rdsmiles.c, 
rdspart.c, 
rdspmm.c, 
rdspsemi.c, 
rdsybmol.c, 
rdsybyl.c, 
rdtypes.c, 
rdunichm.c, 
rdwiz.c, 
rdxed.c, 
rdxyz.c, 
renum.c, 
report.c, 
rings.c, 
ringutil.c, 
sets.c, 
smilesto.c, 
spline.c, 
strngutl.c, 
tokenst.c, 
tosmiles.c, 
tree.c, 
typbybo.c, 
types.lis, 
umslist.c, 
utils.c, 
vectors.c, 
wralch.c, 
wrbalst.c, 
wrbgf.c, 
wrbmin.c, 
wrbox.c, 
wrc3d.c, 
wrcacao.c, 
wrcache.c, 
wrcacint.c, 
wrchdrw.c, 
wrcontmp.c, 
wrcsr.c, 
wrcssr.c, 
wrdock.c, 
wrdpdb.c, 
wrfeat.c, 
wrfh.c, 
wrg96.c, 
wrgamess.c, 
wrgau.c, 
wrgaucrt.c, 
wrhin.c, 
wricon.c, 
wrint.c, 
wrisis.c, 
wrm3d.c, 
wrmaccs.c, 
wrmacmod.c, 
wrmcmol.c, 
wrmdl.c, 
wrmicro.c, 
wrmimic.c, 
wrmiv.c, 
wrmm2.c, 
wrmm3.c, 
wrmopac.c, 
wrpcmod.c, 
wrpdb.c, 
wrpsgv.c, 
wrpsgvz.c, 
wrsmiles.c, 
wrspart.c, 
wrsybmol.c, 
wrsybyl.c, 
wrtinker.c, 
wrtorlst.c, 
wrunichm.c, 
wrwiz.c, 
wrxed.c, 
wrxyz.c |  |  | /*****
This file is part of the Babel Program
Copyright (C) 1992-96 W. Patrick Walters and Matthew T. Stahl 
All Rights Reserved 
All Rights Reserved 
All Rights Reserved 
All Rights Reserved 
For more information please contact :
babel@mercury.aichem.arizona.edu
--------------------------------------------------------------------------------
FILE : rdboogie
AUTHOR(S) : Matt Stahl
DATE : 7-93
PURPOSE : Routines to read a DISCO output file
******/
#include "bbltyp.h"
int 
read_boogie(FILE *file1, ums_type *mol)
{
  char boog_line[BUFF_SIZE];
  int i = 0,j;
  int count = 0;
  int pos_found = FALSE;
  long pos = 0;
  int result;
    
  while (fgets(boog_line,sizeof(boog_line), file1) != NULL)
  {
    if (memcmp(boog_line,"*",1) == 0)
    {
      if (pos_found == FALSE)
      {
	pos_found = TRUE;
	pos = ftell(file1);
      }
      count ++;
    }
  }
  Atoms = count;
  ShowProgress(Atoms,"Reading Atoms");
  initialize_ums(&mol);
  
  fseek(file1,pos,0);
  i = 1;
  
  while (fgets(boog_line,sizeof(boog_line), file1) != NULL)
  {
    if (memcmp(boog_line,"*",1) != 0)
    {
      UpdateProgress();
	j = sscanf(boog_line,"%s %lf %lf %lf",Type(i),&X(i),&Y(i),&Z(i)); 
	if (j != 4)
	{
	  show_warning("Input file error");
	  release_ums(mol);
	  Atoms = Bonds = 0;
	  return(FALSE);
	}
	clean_atom_type(Type(i));
	i ++;
      }
  }
  result = assign_radii(mol);
  result = assign_bonds(mol);
  result = assign_types(mol);
  result = build_connection_table(mol);
  assign_bond_order(mol);
  return(TRUE);
}
       
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