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babel-1.6
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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
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/*****
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 : wrxyz.c
AUTHOR(S) : Pat Walters
DATE : 11-92
PURPOSE : Routines to write a dock database file
******/
#include "bbltyp.h"
static int first_one = TRUE;
#define DOCK_CHG_FACTOR 1000.0
int
write_dock(FILE *file1, ums_type *mol)
{
int i;
char type_name[5];
int result;
int num, heavy_count, h_count;
double Xmin = 999999.0;
double Ymin = 999999.0;
double Zmin = 999999.0;
vect_type v;
ums_type *temp = NULL;
char temp_title[BUFF_SIZE];
if (first_one)
{
fprintf(file1,"%s\n","DOCK 3.5 ligand_atoms");
first_one = FALSE;
}
type_hydrogens(mol);
for(i = 1;i <= Atoms; i++)
{
if (X(i) < Xmin) Xmin = X(i);
if (Y(i) < Ymin) Ymin = Y(i);
if (Z(i) < Zmin) Zmin = Z(i);
}
v.x = -Xmin;
v.y = -Ymin;
v.z = -Zmin;
ums_plus_vector(mol,&v);
heavy_count = total_heavy_atoms(mol);
h_count = Atoms - heavy_count;
fprintf(file1,"%-51s%-51s\n",Title,Title);
fprintf(file1,"%3d%3d%3d%12.4f%6d%9.2f\n",
Atoms,heavy_count,h_count,0.0,0,0.0);
for(i = 1;i <= Atoms; i++)
{
result = get_output_type(i,"DOK",Type(i),type_name,zero);
fprintf(file1,"%5.0f%5.0f%5.0f%2d%5.0f%1d%3d\n",
X(i)*1000.0,
Y(i)*1000.0,
Z(i)*1000.0,
atoi(type_name),
Charge(i)*DOCK_CHG_FACTOR,
0,0);
}
return(TRUE);
}
int total_heavy_atoms(ums_type *mol)
{
int i;
int heavy = 0;
for (i = 1; i <= Atoms; i++)
{
if (Atomic_number(i) != 1)
heavy++;
}
return(heavy);
}
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