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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 : wrcache.c
AUTHOR(S) : Jack Smith (Union Carbide)
DATE : 02-09-94
PURPOSE : Routines to write a CAChe MolStruct file
******/
#include "bbltyp.h"
int
write_cache(FILE *file1, ums_type *mol)
{
int i,k,l;
char type_name[5];
int result;
int atomic_number;
int formal_charge;
static char bondType[4][7] = {"single","double","triple","weak"};
assign_bond_order(mol);
fprintf(file1,"molstruct88_Apr_30_1993_11:02:29 0x1d00\n");
fprintf(file1,"Written by Molecular Editor on \n");
fprintf(file1,"Using data dictionary 9/9/93 4:47 AM\n");
fprintf(file1,"Version 6\n");
fprintf(file1,"local_transform\n");
fprintf(file1,"0.100000 0.000000 0.000000 0.000000\n");
fprintf(file1,"0.000000 0.100000 0.000000 0.000000\n");
fprintf(file1,"0.000000 0.000000 0.100000 0.000000\n");
fprintf(file1,"0.000000 0.000000 0.000000 1.000000\n");
fprintf(file1,"object_class atom\n");
fprintf(file1,"property xyz_coordinates MoleculeEditor angstrom 6 3 FLOAT\n");
fprintf(file1,"property anum MoleculeEditor unit 0 1 INTEGER\n");
fprintf(file1,"property sym MoleculeEditor noUnit 0 2 STRING\n");
fprintf(file1,"property chrg MoleculeEditor charge_au 0 1 INTEGER\n");
fprintf(file1,"property rflag MoleculeEditor noUnit 0 1 HEX\n");
fprintf(file1,"ID xyz_coordinates anum sym chrg rflag\n");
for(i = 1;i <= Atoms; i++)
{
result = get_output_type(i,"XYZ",Type(i),type_name,all_caps);
formal_charge = 0;
atomic_number = SymbToNum(type_name);
fprintf(file1,"%3d %10.6f %10.6f %10.6f %2d %2s %2d 0x7052\n",
i,X(i),Y(i),Z(i),atomic_number,type_name,formal_charge);
}
fprintf(file1,"property_flags:\n");
fprintf(file1,"object_class bond\n");
fprintf(file1,"property rflag MoleculeEditor noUnit 0 1 HEX\n");
fprintf(file1,"property type MoleculeEditor noUnit 0 1 NAME\n");
fprintf(file1,"property bond_order MoleculeEditor noUnit 4 1 FLOAT\n");
fprintf(file1,"ID rflag type bond_order\n");
for(i = 0; i < Bonds; i++)
{
fprintf(file1,"%3d 0x7005 %s\n",
i+1,bondType[Bond_order(i)-1]);
}
fprintf(file1,"property_flags:\n");
fprintf(file1,"object_class connector\n");
fprintf(file1,"property dflag MoleculeEditor noUnit 0 1 HEX\n");
fprintf(file1,"property objCls1 MoleculeEditor noUnit 0 1 NAME\n");
fprintf(file1,"property objCls2 MoleculeEditor noUnit 0 1 NAME\n");
fprintf(file1,"property objID1 MoleculeEditor noUnit 0 1 INTEGER\n");
fprintf(file1,"property objID2 MoleculeEditor noUnit 0 1 INTEGER\n");
fprintf(file1,"ID dflag objCls1 objCls2 objID1 objID2\n");
for (k=0,l=1; k
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