|
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) 1995 Molecular Arts Corporation. All Rights Reserved.
For more information about the M3D file format please contact :
info@molecules.com
For more information about babel please contact :
babel@mercury.aichem.arizona.edu
------------------------------------------------------------------------------
FILE : wrm3d.c
AUTHOR(S) : Tony Tribelli
DATE : 12-95
PURPOSE : Write a Molecular Arts M3D file
******/
#include "bbltyp.h"
int write_m3d (FILE *file1, ums_type *mol) {
int i;
char temp_type[8],
*steric;
int result;
char bond_string[16];
fprintf (file1, "%-16.16s %2d.%2.2d %5d\n",
"STRUCTURE", /* File type */
1, /* Major version */
2, /* Minor version */
1); /* Number of structures */
fprintf (file1, "%5d %5d % 8.3f %5d %.50s\n",
Atoms, /* Number of atoms */
Bonds, /* Number of bonds */
0.0F, /* Molecular charge */
0, /* Molecule status */
""); /* Molecular label */
for (i = 1; i <= Atoms; i++) {
result = get_output_type (i, "M3D", Type (i), temp_type, dummy);
steric = strchr (temp_type, '.'); /* Should have a seperator */
if (steric != NULL) /* Terminate element string */
*(steric++) = '\0'; /* and reference steric */
else
steric = "0"; /* Default to "none" */
fprintf (file1, "%5d %-2.2s %c % 8.3f % 8.3f % 8.3f % 6.3f %.30s\n",
i, /* Atom identifier */
temp_type, /* Element symbol */
*steric, /* Steric number */
X (i), /* X coordinate */
Y (i), /* Y coordinate */
Z (i), /* Z coordinate */
0.0F, /* Atom partial charge */
""); /* Atom label */
}
for (i = 0; i < Bonds; i++) {
switch (Bond_order (i)) {
case 2 :
strcpy (bond_string, "Double");
break;
case 3 :
strcpy (bond_string, "Triple");
break;
case 5 :
strcpy (bond_string, "Resonant");
break;
default :
strcpy (bond_string, "Single");
}
fprintf (file1, "%5d %5d %5d %-.20s\n",
i + 1, /* Bond identifier */
Start (i), /* Atom 1 identifier */
End (i), /* Atom 2 identifier */
bond_string); /* Bond type */
}
return (1);
}
|
