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sics/crysconv.c

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/* crysconv.f -- translated by f2c (version 20000817).
You must link the resulting object file with the libraries:
-lf2c -lm (in that order)
*/
#include "f2c.h"
/* Common Block Declarations */
struct {
doublereal s[16] /* was [4][4] */ , sinv[16] /* was [4][4] */ ;
integer iok;
} osolem_;
#define osolem_1 osolem_
/* ================ */
/* dec$ Ident 'V01A' */
/* ------------------------------------------------------------------ */
/* Updates: */
/* V01A 7-May-1996 DM. Put error output to IOLUN, use IMPLICIT NONE and */
/* get the code indented so that it is readable! */
/* made F77 compliant. Mark Koennecke July 1996 */
/* ------------------------------------------------------------------ */
/* Routines to deal with the reciprocical lattice PB */
/* ------------------------------------------------------------------ */
/* Entry points in this file: */
/* SETRLP : CALCULATION OF S AND INVS , ORIENTATION MATRIX */
/* RL2SPV : TRANSFO FROM RECIP LAT TO SCAT PLANE */
/* SP2RLV : TRANSFO FROM SCAT PLANE TO RECIP LAT */
/* INVS : INVERT MATRIX S, GENERATED BY SETRLP. */
/* ERRESO : DEAL ITH ERROR MESSAGES FOR ALL MODULES */
/* SUBROUTINE SETRLP(SAM,IER) */
/* SUBROUTINE RL2SPV(QHKL,QT,QM,QS,IER) */
/* SUBROUTINE SP2RLV(QHKL,QT,QM,QS,IER) */
/* SUBROUTINE INVS(S,SINV,IER) */
/* SUBROUTINE ERRESO(MODULE,IER) */
/* ------------------------------------------------------------------ */
/* Subroutine */ int setrlp_(doublereal * sam, integer * ier)
{
/* System generated locals */
doublereal d__1;
/* Builtin functions */
double cos(doublereal), sin(doublereal), sqrt(doublereal),
atan(doublereal);
/* Local variables */
static doublereal alfa[3], cosa[3], cosb[3];
static integer imod;
static doublereal sina[3], sinb[3], aspv[6] /* was [3][2] */ ;
extern /* Subroutine */ int invs_(doublereal *, doublereal *, integer *);
static doublereal a[3], b[3], c__[3], bb[9] /* was [3][3] */ , cc;
static integer id, ie, jd, je, jf, kg, lf, lh, md, me, ne;
static doublereal zp, vv[9] /* was [3][3] */ ;
extern /* Subroutine */ int erreso_(integer *, integer *);
static doublereal rlb[6] /* was [3][2] */ ;
/* ============================ */
/* SETRLP: Computation of matrix S which transforms (QH,QK,QL) to */
/* vector (Q1,Q2) in scattering plane (defined by vectors A1,A2) */
/* and SINV matrix for the inverse transformation */
/* INPUT SAM SAMPLE CHARACTERISTICS */
/* SAM(1)=AS LATTICE PARAMETERS */
/* SAM(2)=BS ------------------ */
/* SAM(3)=CS ------------------ */
/* SAM(4)=AA LATTICE ANGLES */
/* SAM(5)=BB -------------- */
/* SAM(6)=CC -------------- */
/* SAM(7)=AX VECTOR A IN SCATTERING PLANE */
/* SAM(8)=AY ---------------------------- */
/* SAM(9)=AZ ---------------------------- */
/* SAM(10)=BX VECTOR B IN SCATTERING PLANE */
/* SAM(11)=BY ---------------------------- */
/* SAM(12)=BZ ---------------------------- */
/* OUTPUT IER ERROR RETURN TO BE TREATED BY ERRESO */
/* IER=1 ERROR ON LATTICE PARAMETERS */
/* IER=2 ERROR ON LATTICE ANGLES */
/* IER=3 ERROR ON VECTORS A1, A2 */
/* ------------------------------------------------------------------ */
/* ------------------------------------------------------------------ */
/* Define the dummy arguments */
/* ------------------------------------------------------------------ */
/* DO NOT EXPORT THE FOLLOWING COMMON ! */
/* IT IS JUST FOR PERMANENT STORAGE USE */
/* ----------------------------------------------------------------------- */
/* ----------------------------------------------------------------------- */
/* SOME TESTS AND INIT OF CALCUALTION */
/* Parameter adjustments */
--sam;
/* Function Body */
*ier = 0;
imod = 1;
zp = 6.2831853071795862;
osolem_1.iok = 0;
for (id = 1; id <= 3; ++id) {
a[id - 1] = sam[id];
alfa[id - 1] = sam[id + 3];
aspv[id - 1] = sam[id + 6];
aspv[id + 2] = sam[id + 9];
/* L10: */
}
for (id = 1; id <= 3; ++id) {
*ier = 1;
if ((d__1 = a[id - 1], abs(d__1)) <= 1e-8) {
goto L999;
}
*ier = 0;
/* L20: */
}
for (id = 1; id <= 3; ++id) {
a[id - 1] /= zp;
alfa[id - 1] /= 57.29577951308232087679815481410517;
cosa[id - 1] = cos(alfa[id - 1]);
sina[id - 1] = sin(alfa[id - 1]);
/* L30: */
}
cc = cosa[0] * cosa[0] + cosa[1] * cosa[1] + cosa[2] * cosa[2];
cc = cosa[0] * 2. * cosa[1] * cosa[2] + 1. - cc;
*ier = 2;
if (cc <= .1) {
goto L999;
}
*ier = 0;
cc = sqrt(cc);
je = 2;
kg = 3;
for (id = 1; id <= 3; ++id) {
b[id - 1] = sina[id - 1] / (a[id - 1] * cc);
cosb[id - 1] =
(cosa[je - 1] * cosa[kg - 1] -
cosa[id - 1]) / (sina[je - 1] * sina[kg - 1]);
sinb[id - 1] = sqrt(1. - cosb[id - 1] * cosb[id - 1]);
rlb[id + 2] = (d__1 = atan(sinb[id - 1] / cosb[id - 1]), abs(d__1)) *
57.29577951308232087679815481410517;
je = kg;
kg = id;
/* L40: */
}
bb[0] = b[0];
bb[1] = 0.;
bb[2] = 0.;
bb[3] = b[1] * cosb[2];
bb[4] = b[1] * sinb[2];
bb[5] = 0.;
bb[6] = b[2] * cosb[1];
bb[7] = -b[2] * sinb[1] * cosa[0];
bb[8] = 1. / a[2];
for (id = 1; id <= 3; ++id) {
rlb[id - 1] = 0.;
for (je = 1; je <= 3; ++je) {
/* Computing 2nd power */
d__1 = bb[je + id * 3 - 4];
rlb[id - 1] += d__1 * d__1;
/* L60: */
}
*ier = 1;
if ((d__1 = rlb[id - 1], abs(d__1)) <= 1e-8) {
goto L999;
}
*ier = 0;
rlb[id - 1] = sqrt(rlb[id - 1]);
/* L50: */
}
/* ----------------------------------------------------------------------- */
/* GENERATION OF S ORIENTATION MATRIX REC. LATTICE TO SCATTERING PLANE */
for (kg = 1; kg <= 2; ++kg) {
for (ie = 1; ie <= 3; ++ie) {
vv[kg + ie * 3 - 4] = 0.;
for (jf = 1; jf <= 3; ++jf) {
vv[kg + ie * 3 - 4] += bb[ie + jf * 3 - 4] * aspv[jf + kg * 3 - 4];
/* L90: */
}
/* L80: */
}
/* L70: */
}
for (md = 3; md >= 2; --md) {
for (ne = 1; ne <= 3; ++ne) {
id = md % 3 + 1;
je = (md + 1) % 3 + 1;
kg = ne % 3 + 1;
lh = (ne + 1) % 3 + 1;
vv[md + ne * 3 - 4] = vv[id + kg * 3 - 4] * vv[je + lh * 3 - 4] -
vv[id + lh * 3 - 4] * vv[je + kg * 3 - 4];
/* L110: */
}
/* L100: */
}
for (id = 1; id <= 3; ++id) {
c__[id - 1] = 0.;
for (je = 1; je <= 3; ++je) {
/* Computing 2nd power */
d__1 = vv[id + je * 3 - 4];
c__[id - 1] += d__1 * d__1;
/* L130: */
}
*ier = 3;
if ((d__1 = c__[id - 1], abs(d__1)) <= 1e-6) {
goto L999;
}
*ier = 0;
c__[id - 1] = sqrt(c__[id - 1]);
/* L120: */
}
for (id = 1; id <= 3; ++id) {
for (je = 1; je <= 3; ++je) {
vv[je + id * 3 - 4] /= c__[je - 1];
/* L160: */
}
/* L150: */
}
for (kg = 1; kg <= 3; ++kg) {
for (me = 1; me <= 3; ++me) {
osolem_1.s[kg + (me << 2) - 5] = 0.;
for (lf = 1; lf <= 3; ++lf) {
osolem_1.s[kg + (me << 2) - 5] += vv[kg + lf * 3 - 4] * bb[lf
+
me * 3 -
4];
/* L190: */
}
/* L180: */
}
/* L170: */
}
osolem_1.s[15] = 1.;
for (jd = 1; jd <= 3; ++jd) {
osolem_1.s[(jd << 2) - 1] = 0.;
osolem_1.s[jd + 11] = 0.;
/* L200: */
}
/* ----------------------------------------------------------------------- */
/* INVERT TRANSFORMATION MATRIX S AND PU RESULT IN SINV */
*ier = 3;
invs_(osolem_1.s, osolem_1.sinv, ier);
*ier = 0;
if (*ier != 0) {
goto L999;
}
osolem_1.iok = 123;
/* --------------------------------------------------------------------------- */
/* SORTIE */
L999:
if (*ier != 0) {
erreso_(&imod, ier);
}
return 0;
} /* setrlp_ */
/* =========================================================================== */
/* Subroutine */ int rl2spv_(doublereal * qhkl, doublereal * qt,
doublereal * qm,
doublereal * qs, integer * ier)
{
/* System generated locals */
doublereal d__1;
/* Builtin functions */
double sqrt(doublereal);
/* Local variables */
static integer id, je;
/* ========================================= */
/* ------------------------------------------------------------------ */
/* INPUT QHKL QHKL -> QT */
/* A Q-VECTOR TO BE TRANSFORM FROM RECIP LATTICE TO SCATTERING PLANE */
/* CHECK THAT Q-VECTOR IS IN THE PLANE */
/* INPUT Q-VECTOR QHKL(3) Q-VECTOR IN RECIPROCICAL LATTICVE */
/* OUTPUT Q-VECTOR QT(3) Q-VECTOR IN SCATTERING PLANE */
/* OUTPUT QM AND QS QMODULUS AND ITS SQUARE ( TO BE VERIFIED ) */
/* OUTPUT ERROR IER */
/* IER=1 MATRIX S NOT OK */
/* IER=2 Q NOT IN SCATTERING PLANE */
/* IER=3 Q MODULUS TOO SMALL */
/* ------------------------------------------------------------------ */
/* ------------------------------------------------------------------ */
/* Define the dummy arguments */
/* ------------------------------------------------------------------ */
/* DO NOT EXPORT THE FOLLWING COOMON ! */
/* IT IS JUST FOR PERMANENT STORAGE USE */
/* --------------------------------------------------------------------------- */
/* --------------------------------------------------------------------------- */
/* INIT AND TEST IF TRANSFO MATRICES ARE OK */
/* Parameter adjustments */
--qt;
--qhkl;
/* Function Body */
*ier = 1;
if (osolem_1.iok != 123) {
goto L999;
}
*ier = 0;
/* ----------------------------------------------------------------------- */
for (id = 1; id <= 3; ++id) {
qt[id] = 0.;
for (je = 1; je <= 3; ++je) {
qt[id] += qhkl[je] * osolem_1.s[id + (je << 2) - 5];
/* L20: */
}
/* L10: */
}
*ier = 2;
if (abs(qt[3]) > 1e-4) {
goto L999;
}
*ier = 0;
*qs = 0.;
for (id = 1; id <= 3; ++id) {
/* Computing 2nd power */
d__1 = qt[id];
*qs += d__1 * d__1;
/* L30: */
}
if (*qs < 1e-8) {
*ier = 3;
} else {
*qm = sqrt(*qs);
}
/* --------------------------------------------------------------------------- */
L999:
return 0;
} /* rl2spv_ */
/* =========================================================================== */
/* Subroutine */ int sp2rlv_(doublereal * qhkl, doublereal * qt,
doublereal * qm,
doublereal * qs, integer * ier)
{
/* System generated locals */
doublereal d__1;
/* Builtin functions */
double sqrt(doublereal);
/* Local variables */
static integer id, je;
/* ========================================= */
/* ------------------------------------------------------------------ */
/* INPUT QT QHKL <- QT */
/* A Q-VECTOR TO BE TRANSFORM FROM SCATTERING PLANE TO RECIP LATTICE */
/* CHECK THAT Q, D & G VECTORS ARE IN THE SCATTERING PLANE */
/* INPUT Q-VECTOR QT(3) Q-VECTOR IN SCATTERING PLANE */
/* OUTPUT Q-VECTOR QHKL(3) Q-VECTOR IN RECIPROCICAL LATTICVE */
/* OUTPUT QM AND QS QMODULUS AND ITS SQUARE ( TO BE VERIFIED ) */
/* OUTPUT ERROR IER */
/* IER=1 MATRIX S NOT OK */
/* IER=2 Q NOT IN SCATTERING PLANE */
/* IER=3 Q MODULUS TOO SMALL */
/* ------------------------------------------------------------------ */
/* ------------------------------------------------------------------ */
/* Define the dummy arguments */
/* ------------------------------------------------------------------ */
/* DO NOT EXPORT THE FOLLWING COOMON ! */
/* IT IS JUST FOR PERMANENT STORAGE USE */
/* --------------------------------------------------------------------------- */
/* --------------------------------------------------------------------------- */
/* INIT AND TEST IF TRANSFO MATRICES ARE OK */
/* Parameter adjustments */
--qt;
--qhkl;
/* Function Body */
*ier = 1;
if (osolem_1.iok != 123) {
goto L999;
}
*ier = 2;
if (abs(qt[3]) > 1e-4) {
goto L999;
}
*ier = 0;
/* ----------------------------------------------------------------------- */
*qs = 0.;
for (id = 1; id <= 3; ++id) {
/* Computing 2nd power */
d__1 = qt[id];
*qs += d__1 * d__1;
/* L10: */
}
if (*qs < 1e-8) {
*ier = 3;
} else {
*qm = sqrt(*qs);
}
/* ----------------------------------------------------------------------- */
for (id = 1; id <= 3; ++id) {
qhkl[id] = 0.;
for (je = 1; je <= 3; ++je) {
qhkl[id] += osolem_1.sinv[id + (je << 2) - 5] * qt[je];
/* L30: */
}
/* L20: */
}
/* --------------------------------------------------------------------------- */
L999:
return 0;
} /* sp2rlv_ */
/* ========================================================================== */
/* Subroutine */ int invs_(doublereal * s, doublereal * sinv,
integer * ier)
{
/* Initialized data */
static integer m[3] = { 2, 3, 1 };
static integer n[3] = { 3, 1, 2 };
static integer id, je, mi, mj, ni, nj;
static doublereal det;
/* ============================== */
/* ------------------------------------------------------------------ */
/* ROUTINE TO INVERT MATRIX S, GENERATED BY SETRLP, WHICH TRANSFORMS */
/* (QH,QK,QL) TO (Q1,Q2) IN THE SCATTERING PLANE */
/* INPUT MATRIX DOUBLE PRECISION S(4,4) */
/* OUTPUT MATRIX DOUBLE PRECISION SINV(4,4) */
/* OUTPUT ERROR IER */
/* IER=1 DETERMINANT OF MATRIX S TOO SMALL */
/* ------------------------------------------------------------------ */
/* ------------------------------------------------------------------ */
/* Define the dummy arguments */
/* ------------------------------------------------------------------ */
/* Parameter adjustments */
sinv -= 5;
s -= 5;
/* Function Body */
/* ------------------------------------------------------------------ */
*ier = 0;
for (id = 1; id <= 4; ++id) {
for (je = 1; je <= 4; ++je) {
sinv[id + (je << 2)] = 0.;
/* L20: */
}
/* L10: */
}
det = 0.;
for (id = 1; id <= 3; ++id) {
for (je = 1; je <= 3; ++je) {
mi = m[id - 1];
mj = m[je - 1];
ni = n[id - 1];
nj = n[je - 1];
sinv[je + (id << 2)] =
s[mi + (mj << 2)] * s[ni + (nj << 2)] - s[ni +
(mj << 2)] * s[mi +
(nj <<
2)];
/* L40: */
}
det += s[id + 4] * sinv[(id << 2) + 1];
/* L30: */
}
if (abs(det) < 1e-6) {
*ier = 1;
} else {
for (id = 1; id <= 3; ++id) {
for (je = 1; je <= 3; ++je) {
sinv[id + (je << 2)] /= det;
/* L70: */
}
/* L60: */
}
}
sinv[20] = 1.;
return 0;
} /* invs_ */
/* ========================================================================= */
/* Subroutine */ int erreso_(integer * module, integer * ier)
{
/* System generated locals */
integer i__1;
/* Local variables */
static integer lmod, lier;
/* ============================= */
/* ------------------------------------------------------------------ */
/* SUBROUTINE TO TREAT ERRORS FROM RESOLUTION CALCULATIONS */
/* MODULE = 1 -> SETRLP */
/* MODULE = 2 -> RL2SPV */
/* MODULE = 3 -> EX_CASE */
/* ------------------------------------------------------------------ */
/* INCLUDE 'MAD_DEF:IOLSDDEF.INC' */
/* ------------------------------------------------------------------ */
/* Define the dummy arguments */
/* ------------------------------------------------------------------ */
/* --------------------------------------------------------------------------- */
/* Computing MIN */
i__1 = max(*ier, 1);
lier = min(i__1, 4);
/* Computing MIN */
i__1 = max(*module, 1);
lmod = min(i__1, 3);
/* WRITE(6,501) MESER(LIER,LMOD) */
/* 501 FORMAT(A) */
return 0;
} /* erreso_ */
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