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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 : wrpsgvbz.c
AUTHOR(S) : Pat Walters, Matthew Stahl, Tom Pollard
DATE : 1-96
PURPOSE : Routines to write a PS-GVB Z-Matrix input file
******/
#include "bbltyp.h"
int
write_psgvb_zmat(FILE *file1, ums_type *mol)
{
int i=0;
char type_name[5];
char type_nameA[5];
char type_nameB[5];
char type_nameC[5];
double a,d;
int result;
FILE *file2;
char buffer[BUFF_SIZE];
char babel_dir[BUFF_SIZE];
if (Atoms > 0)
{
initialize_internal(&mol);
cartint(mol);
cartgeom(mol);
}
if ((file2 = fopen("psgvb.hdr","r")) != NULL)
{
while (fgets(buffer,sizeof(buffer),file2))
fprintf(file1,"%s",buffer);
if (file2)
fclose(file2);
}
else
if (getenv("BABEL_DIR"))
{
strcpy(babel_dir,getenv("BABEL_DIR"));
strcat(babel_dir,"/psgvb.hdr");
if ((file2 = fopen(babel_dir,"r")) != NULL)
{
while (fgets(buffer,sizeof(buffer),file2))
fprintf(file1,"%s",buffer);
if (file2)
fclose(file2);
}
}
else
{
fprintf(file1,"inv0230\n");
fprintf(file1,"JOB: JOBNAME\n");
fprintf(file1,"DIR: EXEDIR TEMPDIR\n");
}
fprintf(file1,"This PS-GVB input file generated by Babel %s\n",BABEL_VERSION);
fprintf(file1,"$zmat\n");
for(i=1; i <= Atoms; i++)
{
strcpy(type_name,Type(i));
result = get_output_type(i,"XYZ",Type(i),type_name,all_caps);
clean_atom_type(type_name);
if (i>1)
{
strcpy(type_nameA,Type(NA(i)));
result = get_output_type(i,"XYZ",Type(NA(i)),type_nameA,all_caps);
clean_atom_type(type_nameA);
}
if (i>2)
{
strcpy(type_nameB,Type(NB(i)));
result = get_output_type(i,"XYZ",Type(NB(i)),type_nameB,all_caps);
clean_atom_type(type_nameB);
}
if (i>3)
{
strcpy(type_nameC,Type(NC(i)));
result = get_output_type(i,"XYZ",Type(NC(i)),type_nameC,all_caps);
clean_atom_type(type_nameC);
}
switch(i)
{
case 1 :
fprintf(file1,"%s%d \n",type_name,i);
break;
case 2 :
fprintf(file1,"%s%d %s%d r%d \n",
type_name, i,
type_nameA,NA(i),i);
break;
case 3 :
fprintf(file1,"%s%d %s%d r%d %s%d a%d\n",
type_name,i,
type_nameA,NA(i),i,
type_nameB,NB(i),i);
break;
default :
fprintf(file1,"%s%d %s%d r%d %s%d a%d %s%d d%d\n",
type_name,i,
type_nameA,NA(i),i,
type_nameB,NB(i),i,
type_nameC,NC(i),i);
}
}
fprintf(file1,"$\n$zvar\n");
for(i=2; i <= Atoms; i++)
{
switch(i)
{
case 2 :
fprintf(file1,"r2= %12.7f\n",R(2));
break;
case 3 :
fprintf(file1,"r3= %12.7f a3= %12.7f\n",
R(3), W(i));
break;
default :
fprintf(file1,"r%d= %12.7f a%d= %12.7f d%d= %12.7f\n",
i,R(i),
i,W(i),
i,T(i));
break;
}
}
if (strcmp(OutputKeywords,"KEYWORDS GO HERE") == 0)
strcpy(OutputKeywords," ");
fprintf(file1,"$\n$gen\n%s\n$\n",OutputKeywords);
return(TRUE);
}
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