- Enhanced and debugged histogram memory for AMOR
* added PROJECT both in HM and driver code * added single detector support. - Removed several bugs in the AMOR data bit. - Updated documentation
This commit is contained in:
cvs
536
crysconv.c
Normal file
536
crysconv.c
Normal file
@ -0,0 +1,536 @@
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/* crysconv.f -- translated by f2c (version 20000817).
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You must link the resulting object file with the libraries:
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-lf2c -lm (in that order)
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*/
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#include "f2c.h"
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/* Common Block Declarations */
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struct {
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doublereal s[16] /* was [4][4] */, sinv[16] /* was [4][4] */;
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integer iok;
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} osolem_;
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#define osolem_1 osolem_
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/* ================ */
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/* dec$ Ident 'V01A' */
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/* ------------------------------------------------------------------ */
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/* Updates: */
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/* V01A 7-May-1996 DM. Put error output to IOLUN, use IMPLICIT NONE and */
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/* get the code indented so that it is readable! */
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||||
/* made F77 compliant. Mark Koennecke July 1996 */
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/* ------------------------------------------------------------------ */
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/* Routines to deal with the reciprocical lattice PB */
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/* ------------------------------------------------------------------ */
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||||
/* Entry points in this file: */
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/* SETRLP : CALCULATION OF S AND INVS , ORIENTATION MATRIX */
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/* RL2SPV : TRANSFO FROM RECIP LAT TO SCAT PLANE */
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/* SP2RLV : TRANSFO FROM SCAT PLANE TO RECIP LAT */
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/* INVS : INVERT MATRIX S, GENERATED BY SETRLP. */
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/* ERRESO : DEAL ITH ERROR MESSAGES FOR ALL MODULES */
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|
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/* SUBROUTINE SETRLP(SAM,IER) */
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/* SUBROUTINE RL2SPV(QHKL,QT,QM,QS,IER) */
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/* SUBROUTINE SP2RLV(QHKL,QT,QM,QS,IER) */
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/* SUBROUTINE INVS(S,SINV,IER) */
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/* SUBROUTINE ERRESO(MODULE,IER) */
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||||
/* ------------------------------------------------------------------ */
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/* Subroutine */ int setrlp_(doublereal *sam, integer *ier)
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{
|
||||
/* System generated locals */
|
||||
doublereal d__1;
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||||
|
||||
/* Builtin functions */
|
||||
double cos(doublereal), sin(doublereal), sqrt(doublereal), atan(
|
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doublereal);
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||||
|
||||
/* Local variables */
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||||
static doublereal alfa[3], cosa[3], cosb[3];
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static integer imod;
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static doublereal sina[3], sinb[3], aspv[6] /* was [3][2] */;
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||||
extern /* Subroutine */ int invs_(doublereal *, doublereal *, integer *);
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static doublereal a[3], b[3], c__[3], bb[9] /* was [3][3] */, cc;
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static integer id, ie, jd, je, jf, kg, lf, lh, md, me, ne;
|
||||
static doublereal zp, vv[9] /* was [3][3] */;
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extern /* Subroutine */ int erreso_(integer *, integer *);
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||||
static doublereal rlb[6] /* was [3][2] */;
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||||
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||||
/* ============================ */
|
||||
|
||||
/* SETRLP: Computation of matrix S which transforms (QH,QK,QL) to */
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/* vector (Q1,Q2) in scattering plane (defined by vectors A1,A2) */
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||||
/* and SINV matrix for the inverse transformation */
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||||
|
||||
/* INPUT SAM SAMPLE CHARACTERISTICS */
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||||
/* SAM(1)=AS LATTICE PARAMETERS */
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||||
/* SAM(2)=BS ------------------ */
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/* SAM(3)=CS ------------------ */
|
||||
/* SAM(4)=AA LATTICE ANGLES */
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||||
/* SAM(5)=BB -------------- */
|
||||
/* SAM(6)=CC -------------- */
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||||
/* SAM(7)=AX VECTOR A IN SCATTERING PLANE */
|
||||
/* SAM(8)=AY ---------------------------- */
|
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/* SAM(9)=AZ ---------------------------- */
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||||
/* SAM(10)=BX VECTOR B IN SCATTERING PLANE */
|
||||
/* SAM(11)=BY ---------------------------- */
|
||||
/* SAM(12)=BZ ---------------------------- */
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||||
/* 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 */
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||||
|
||||
/* Parameter adjustments */
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--sam;
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||||
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/* Function Body */
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*ier = 0;
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imod = 1;
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||||
zp = 6.2831853071795862;
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osolem_1.iok = 0;
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for (id = 1; id <= 3; ++id) {
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||||
a[id - 1] = sam[id];
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||||
alfa[id - 1] = sam[id + 3];
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||||
aspv[id - 1] = sam[id + 6];
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aspv[id + 2] = sam[id + 9];
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||||
/* L10: */
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||||
}
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||||
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||||
for (id = 1; id <= 3; ++id) {
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||||
*ier = 1;
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if ((d__1 = a[id - 1], abs(d__1)) <= 1e-8) {
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||||
goto L999;
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}
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||||
*ier = 0;
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||||
/* L20: */
|
||||
}
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||||
for (id = 1; id <= 3; ++id) {
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||||
a[id - 1] /= zp;
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alfa[id - 1] /= 57.29577951308232087679815481410517;
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||||
cosa[id - 1] = cos(alfa[id - 1]);
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sina[id - 1] = sin(alfa[id - 1]);
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||||
/* L30: */
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}
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cc = cosa[0] * cosa[0] + cosa[1] * cosa[1] + cosa[2] * cosa[2];
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||||
cc = cosa[0] * 2. * cosa[1] * cosa[2] + 1. - cc;
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*ier = 2;
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||||
if (cc <= .1) {
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||||
goto L999;
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||||
}
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||||
*ier = 0;
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cc = sqrt(cc);
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||||
je = 2;
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kg = 3;
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for (id = 1; id <= 3; ++id) {
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b[id - 1] = sina[id - 1] / (a[id - 1] * cc);
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cosb[id - 1] = (cosa[je - 1] * cosa[kg - 1] - cosa[id - 1]) / (sina[
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je - 1] * sina[kg - 1]);
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sinb[id - 1] = sqrt(1. - cosb[id - 1] * cosb[id - 1]);
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rlb[id + 2] = (d__1 = atan(sinb[id - 1] / cosb[id - 1]), abs(d__1)) *
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||||
57.29577951308232087679815481410517;
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||||
je = kg;
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||||
kg = id;
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||||
/* L40: */
|
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}
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||||
bb[0] = b[0];
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bb[1] = 0.;
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||||
bb[2] = 0.;
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||||
bb[3] = b[1] * cosb[2];
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||||
bb[4] = b[1] * sinb[2];
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||||
bb[5] = 0.;
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||||
bb[6] = b[2] * cosb[1];
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||||
bb[7] = -b[2] * sinb[1] * cosa[0];
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||||
bb[8] = 1. / a[2];
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||||
|
||||
for (id = 1; id <= 3; ++id) {
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||||
rlb[id - 1] = 0.;
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||||
for (je = 1; je <= 3; ++je) {
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||||
/* Computing 2nd power */
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||||
d__1 = bb[je + id * 3 - 4];
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rlb[id - 1] += d__1 * d__1;
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||||
/* L60: */
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||||
}
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*ier = 1;
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||||
if ((d__1 = rlb[id - 1], abs(d__1)) <= 1e-8) {
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||||
goto L999;
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||||
}
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||||
*ier = 0;
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||||
rlb[id - 1] = sqrt(rlb[id - 1]);
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||||
/* L50: */
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||||
}
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||||
/* ----------------------------------------------------------------------- */
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/* GENERATION OF S ORIENTATION MATRIX REC. LATTICE TO SCATTERING PLANE */
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for (kg = 1; kg <= 2; ++kg) {
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||||
for (ie = 1; ie <= 3; ++ie) {
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||||
vv[kg + ie * 3 - 4] = 0.;
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||||
for (jf = 1; jf <= 3; ++jf) {
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||||
vv[kg + ie * 3 - 4] += bb[ie + jf * 3 - 4] * aspv[jf + kg * 3
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||||
- 4];
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||||
/* L90: */
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||||
}
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||||
/* L80: */
|
||||
}
|
||||
/* L70: */
|
||||
}
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||||
for (md = 3; md >= 2; --md) {
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||||
for (ne = 1; ne <= 3; ++ne) {
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||||
id = md % 3 + 1;
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je = (md + 1) % 3 + 1;
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kg = ne % 3 + 1;
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lh = (ne + 1) % 3 + 1;
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vv[md + ne * 3 - 4] = vv[id + kg * 3 - 4] * vv[je + lh * 3 - 4] -
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vv[id + lh * 3 - 4] * vv[je + kg * 3 - 4];
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||||
/* L110: */
|
||||
}
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||||
/* L100: */
|
||||
}
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||||
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||||
for (id = 1; id <= 3; ++id) {
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c__[id - 1] = 0.;
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for (je = 1; je <= 3; ++je) {
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/* Computing 2nd power */
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||||
d__1 = vv[id + je * 3 - 4];
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c__[id - 1] += d__1 * d__1;
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||||
/* L130: */
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||||
}
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*ier = 3;
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if ((d__1 = c__[id - 1], abs(d__1)) <= 1e-6) {
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goto L999;
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||||
}
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*ier = 0;
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c__[id - 1] = sqrt(c__[id - 1]);
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/* L120: */
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}
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for (id = 1; id <= 3; ++id) {
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for (je = 1; je <= 3; ++je) {
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vv[je + id * 3 - 4] /= c__[je - 1];
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/* L160: */
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}
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/* L150: */
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}
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for (kg = 1; kg <= 3; ++kg) {
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for (me = 1; me <= 3; ++me) {
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osolem_1.s[kg + (me << 2) - 5] = 0.;
|
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for (lf = 1; lf <= 3; ++lf) {
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osolem_1.s[kg + (me << 2) - 5] += vv[kg + lf * 3 - 4] * bb[lf
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+ me * 3 - 4];
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/* L190: */
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||||
}
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/* L180: */
|
||||
}
|
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/* L170: */
|
||||
}
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||||
osolem_1.s[15] = 1.;
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||||
for (jd = 1; jd <= 3; ++jd) {
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||||
osolem_1.s[(jd << 2) - 1] = 0.;
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||||
osolem_1.s[jd + 11] = 0.;
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||||
/* L200: */
|
||||
}
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/* ----------------------------------------------------------------------- */
|
||||
/* INVERT TRANSFORMATION MATRIX S AND PU RESULT IN SINV */
|
||||
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||||
*ier = 3;
|
||||
invs_(osolem_1.s, osolem_1.sinv, ier);
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||||
*ier = 0;
|
||||
if (*ier != 0) {
|
||||
goto L999;
|
||||
}
|
||||
osolem_1.iok = 123;
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||||
/* --------------------------------------------------------------------------- */
|
||||
/* SORTIE */
|
||||
|
||||
L999:
|
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if (*ier != 0) {
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||||
erreso_(&imod, ier);
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||||
}
|
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return 0;
|
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} /* 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_ */
|
||||
|
||||
Reference in New Issue
Block a user