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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
For more information please contact :
babel@mercury.aichem.arizona.edu
------------------------------------------------------------------------------
FILE : wrbox.c
AUTHOR(S) : Pat Walters
DATE : 10-31-96 Boo !!
PURPOSE : Routines to write a pdb box for dock 3.5
******/
#include "bbltyp.h"
int
write_box(FILE *fp, ums_type *mol)
{
vect_type center,min,max,mid,dim;
double margin;
/*
if (HasAttribute(ControlMem) && (InputKeywords))
margin = atof(InputKeywords);
else
*/
margin = 10.0;
find_mol_center(mol,¢er,FALSE);
find_extents(mol,&min,&max);
min.x -= margin;
min.y -= margin;
min.z -= margin;
max.x += margin;
max.y += margin;
max.z += margin;
dim.x = max.x - min.x;
dim.y = max.y - min.y;
dim.z = max.z - min.z;
mid.x = (max.x + min.x)/2.0;
mid.y = (max.y + min.y)/2.0;
mid.z = (max.z + min.z)/2.0;
fprintf(fp,"HEADER CORNERS OF BOX\n");
fprintf(fp,"REMARK CENTER (X Y Z) %10.3f %10.3f %10.3f\n",
mid.x,mid.y,mid.z);
fprintf(fp,"REMARK DIMENSIONS (X Y Z) %10.3f %10.3f %10.3f\n",
dim.x,dim.y,dim.z);
fprintf(fp,"ATOM 1 DUA BOX 1 %8.3f%8.3f%8.3f\n",
mid.x - dim.x/2.0, mid.y - dim.y/2.0, mid.z - dim.z/2.0);
fprintf(fp,"ATOM 2 DUB BOX 1 %8.3f%8.3f%8.3f\n",
mid.x + dim.x/2.0, mid.y - dim.y/2.0, mid.z - dim.z/2.0);
fprintf(fp,"ATOM 3 DUC BOX 1 %8.3f%8.3f%8.3f\n",
mid.x + dim.x/2.0, mid.y - dim.y/2.0, mid.z + dim.z/2.0);
fprintf(fp,"ATOM 4 DUC BOX 1 %8.3f%8.3f%8.3f\n",
mid.x - dim.x/2.0, mid.y - dim.y/2.0, mid.z + dim.z/2.0);
fprintf(fp,"ATOM 5 DUD BOX 1 %8.3f%8.3f%8.3f\n",
mid.x - dim.x/2.0, mid.y + dim.y/2.0, mid.z - dim.z/2.0);
fprintf(fp,"ATOM 6 DUE BOX 1 %8.3f%8.3f%8.3f\n",
mid.x + dim.x/2.0, mid.y + dim.y/2.0, mid.z - dim.z/2.0);
fprintf(fp,"ATOM 7 DUF BOX 1 %8.3f%8.3f%8.3f\n",
mid.x + dim.x/2.0, mid.y + dim.y/2.0, mid.z + dim.z/2.0);
fprintf(fp,"ATOM 8 DUG BOX 1 %8.3f%8.3f%8.3f\n",
mid.x - dim.x/2.0, mid.y + dim.y/2.0, mid.z + dim.z/2.0);
fprintf(fp,"CONECT 1 2 4 5\n");
fprintf(fp,"CONECT 2 1 3 6\n");
fprintf(fp,"CONECT 3 2 4 7\n");
fprintf(fp,"CONECT 4 1 3 8\n");
fprintf(fp,"CONECT 5 1 6 8\n");
fprintf(fp,"CONECT 6 2 5 7\n");
fprintf(fp,"CONECT 7 3 6 8\n");
fprintf(fp,"CONECT 8 4 5 7\n");
return(TRUE);
}
void find_extents(ums_type *mol, vect_type *min, vect_type *max)
{
int i;
max->x = max->y = max->z = -99999.0;
min->x = min->y = min->z = 99999.0;
for (i = 1; i <= Atoms; i++)
{
min->x = MIN(X(i),min->x);
min->y = MIN(Y(i),min->y);
min->z = MIN(Z(i),min->z);
max->x = MAX(X(i),max->x);
max->y = MAX(Y(i),max->y);
max->z = MAX(Z(i),max->z);
}
}
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