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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 : wrcssr.c
AUTHOR(S) : Pat Walters
DATE : 2-94
PURPOSE : Routines to write a CSD CSSR type file
******/
#include "bbltyp.h"
int
write_cssr(FILE *file1, ums_type *mol)
{
int i,j;
char type_name[5];
pdb_type_rec *pdb_types;
int result;
pdb_types = (pdb_type_rec *)malloc((Atoms + 1) * sizeof(pdb_type_rec));
/*
coord_type dim;
dim = calc_cell_dimensions(mol);
make_fractional(mol,dim);
*/
if (mol->fract == NULL)
{
fprintf(file1,
" REFERENCE STRUCTURE = 00000 A,B,C = %6.3f %6.3f %6.3f\n",
1.0,1.0,1.0);
fprintf(file1,
" ALPHA,BETA,GAMMA = 90.000 90.000 90.000 SPGR = P1\n");
fprintf(file1,"%4d\n\n",Atoms);
}
else
{
fprintf(file1,
" REFERENCE STRUCTURE = 00000 A,B,C = %6.3f %6.3f %6.3f\n",
mol->fract->A,mol->fract->B,mol->fract->C);
fprintf(file1,
" ALPHA,BETA,GAMMA = %6.4f %6.3f %6.3f SPGR = ??\n",
mol->fract->Alpha,mol->fract->Beta,mol->fract->Gamma);
fprintf(file1,"%4d\n\n",Atoms);
}
for(i = 1;i <= Atoms; i++)
{
result = get_output_type(i,"XYZ",Type(i),type_name,all_caps);
strcpy(pdb_types[i].name,type_name);
assign_pdb_number(pdb_types,i);
fprintf(file1," %3d%2s%-3d %8.5f %8.5f %8.5f ",
i,
type_name,
pdb_types[i].number,
X(i),
Y(i),
Z(i));
for (j = 0; j < Valence(i); j++)
fprintf(file1,"%4d",Connection(i,j));
fprintf(file1,"\n");
}
return(TRUE);
}
coord_type calc_cell_dimensions(ums_type *mol)
{
int i;
double Xmax = -999999.0;
double Ymax = -999999.0;
double Zmax = -999999.0;
double Xmin = 999999.0;
double Ymin = 999999.0;
double Zmin = 999999.0;
coord_type point;
for (i = 1; i < Atoms; i++)
{
if (X(i) > Xmax) Xmax = X(i);
if (Y(i) > Ymax) Ymax = Y(i);
if (Z(i) > Zmax) Zmax = Z(i);
if (X(i) < Xmin) Xmin = X(i);
if (Y(i) < Ymin) Ymin = Y(i);
if (Z(i) < Zmin) Zmin = Z(i);
}
point.x = Xmax - Xmin;
point.y = Ymax - Ymin;
point.z = Zmax - Zmin;
return(point);
}
void make_fractional(ums_type *mol, coord_type dim)
{
int i;
for (i = 1; i <= Atoms; i++)
{
X(i) = X(i)/dim.x;
Y(i) = Y(i)/dim.y;
Z(i) = Z(i)/dim.z;
}
}
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