---

Common Block BANERR

Specification

COMMON /BANERR/IPFIX(3,3),APFIX(3,3),RELMT(3,3,3),IATS(3),IOP(2),
&BNDESD,ANGESD
LOGICAL BNDESD,ANGESD


Description

IPFIX and APFIX contain fix and relation info for up to 3 atoms
involved in bond length or angle calculations.
RELMT(3,3,3) are the associated matrices projecting the parameters
on the variables.
IATS and IOP indicate the atoms and operators to which these matrices
belong

Declared by

ANGERS to use IPFIX APFIX RELMT IATS IOP
ANGLST to use IATS IOP ANGESD
BNDLST to use IATS IOP BNDESD
BONERR to use IPFIX APFIX RELMT IATS IOP
BONDS to use BNDESD ANGESD

Common Block BITMAP

Specification

COMMON /BITMAP/IBIT(108,4),NWORDS


Description

IBIT is the bit map indicating where contours are
NWORDS is the number of machine words necessary to hold a row of IBIT

Declared by

BITSET to use all members
LOCBIT to use all members
PLOTCT to use IBIT
STPLOT to use NWORDS

Symbolic parameters used

CBIT set to 108 dimensioning IBIT
CWRD set to 4 dimensioning IBIT

Common Block BONDLA

Specification

COMMON /BONDLA/NB,BSAVE(100),DXSAVE(3,100),NBSAVE(100),N2SAVE(100),
&N3SAVE(100),I1LAST,BMAX,BMIN,BBMAX,SDMAX,ANG1,ANG2,BON2,SD1,SD2,
&BONOUT,LSK,SLK,LBOND
LOGICAL SLK,BONOUT


Description

NB is the number of saved bonds
BSAVE are the saved bonds
DXSAVE are the saved corresponding coordinate differences
N2SAVE are the saved specifications of the destination atoms
I1LAST is the number of the last saved source
BMAX is the maximum bond to consider, read from an I card
BMIN is the minimum bond to consider, read from an I card

Declared by

ANGERS to use NB BSAVE DXSAVE N2SAVE
ANGLST to use NB BSAVE DXSAVE NBSAVE N2SAVE ANG1 ANG2 SD1 SD2 LSK SLK LBOND
BNDLST to use NB BSAVE DXSAVE NBSAVE N2SAVE N3SAVE I1LAST BMAX BMIN BON2 SD2 BONOUT LSK SLK LBOND
BONDS to use I1LAST BMAX BMIN BBMAX SDMAX ANG1 ANG2 BON2 SD1 SD2 BONOUT LSK SLK LBOND

Symbolic parameters used

BSAV set to 100 dimensioning BSAVE DXSAVE NBSAVE N2SAVE N3SAVE

Common Block BRAGG

Specification

COMMON /BRAGG/STHMXX(1),STHL,SINTH,COSTH,SSQRD,TWSNTH(1),DSTAR2,
&TWOTHD(1),DIFANG(6)
EQUIVALENCE(STHLMX,STHMXX(1))


Description

STHLMX holds maximum sin theta/lambda
STHL holds sin theta/lambda
SINTH holds sin theta
COSTH holds cos theta
SSQRD holds sin squared theta/lambda squared
TWSNTH holds 2 sin theta
DSTAR2 holds d star squared
TWOTHD holds 2 theta degrees
DIFANG holds gamma, omega, chi, phi, nu & another

Declared by

ABSCOR to use DIFANG
CALCFR to use STHL SSQRD
CALCGR to use STHL SSQRD
CALCMG to use STHL SSQRD
CALCMP to use STHL SSQRD
CALCSF to use STHL SSQRD
CALPOL to use STHL SSQRD
CELDER to use STHL SSQRD DSTAR2
FCALC to use STHL
FCHALC to use STHL SSQRD
FMCALC to use STHL SSQRD
FMMPCA to use STHL SSQRD
FMPCAL to use STHL
GENMUL to use STHL
GETDC to use SINTH COSTH DIFANG
GETGEN to use STHL
LFCALC to use STHL SSQRD
LMCALC to use STHL SSQRD
LMMPCA to use STHL SSQRD
LMPCAL to use STHL SSQRD
SETGEN to use
CALMSF to use STHL
CALQSF to use STHL
LCHALC to use STHL SSQRD
GETMSF to use STHL
MAGPOW to use STHL
POWDER to use STHL
CALCTW to use STHL SSQRD

Symbolic parameters used

SORC set to 1 dimensioning STHMXX TWSNTH TWOTHD

---

---

P. Jane Brown e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE