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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 : rdmacmod.c
AUTHOR(S) : Pat Walters
DATE : 3-93
PURPOSE : Read a macromodel file
Modified 5-93 by Pat Walters
Allowed the use of single and multi-structure files
******/
#include "bbltyp.h"
int
read_macromodel(FILE *file1, ums_type *mol)
{
char mmd_line[BUFF_SIZE];
int i;
char temp_type[5];
char chg_string[15];
int column;
fgets(mmd_line,sizeof(mmd_line),file1);
sscanf(mmd_line,"%d",&Atoms);
initialize_ums(&mol);
sscanf(&mmd_line[47],"%lf",&Energy);
Energy = Energy/4.184;
ShowProgress(Atoms,"Reading Atoms");
column = locate_input_type("MMD");
for (i = 1; i <= Atoms; i++)
{
UpdateProgress();
fgets(mmd_line,sizeof(mmd_line),file1);
sscanf(mmd_line,"%s %d%d %d%d %d%d %d%d %d%d %d%d %lf%lf%lf",
temp_type,
&Connection(i,0),
&BO(i,0),
&Connection(i,1),
&BO(i,1),
&Connection(i,2),
&BO(i,2),
&Connection(i,3),
&BO(i,3),
&Connection(i,4),
&BO(i,5),
&Connection(i,5),
&BO(i,6),
&X(i),
&Y(i),
&Z(i));
if (strlen(mmd_line) > 106)
{
my_strncpy(chg_string,&mmd_line[100],9);
Charge(i) = atof(chg_string);
}
Atomic_number(i) = get_input_type(i,column,temp_type,Type(i),dummy);
}
figure_valence(mol);
build_connection_table(mol);
return(TRUE);
}
void
figure_valence(ums_type *mol)
{
int i, j;
for (i = MIN_ATOM; i <= Atoms; i++)
{
Valence(i) = 0;
for (j = 0; j < 6; j++)
{
if (Connection(i,j) != 0)
Valence(i)++;
}
}
}
int
assign_mmd_bond_order(ums_type *mol)
{
int i,j,k;
int found;
for (i = 0; i < Bonds; i++)
{
found = FALSE;
for (j = 0; j < Atoms; j++)
{
if (found == TRUE) break;
for (k = 0; k < Valence(j); k++)
{
if ((Start(i) == j) && (End(i) == Connection(j,k)))
{
Bond_order(i) = BO(j,k);
found = TRUE;
break;
}
}
}
}
return(0);
}
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