- Initial commit of a UB calculation setup for four circle
diffractometers
This commit is contained in:
koennecke
389
ubcalc.c
Normal file
389
ubcalc.c
Normal file
@ -0,0 +1,389 @@
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/*----------------------------------------------------------------------
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UB calculation routines for four circle diffraction.
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This is the interpreter interface to functionality implemented
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in fourlib.c
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copyright: see file COPYRIGHT
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Mark Koennecke, March 2005
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-----------------------------------------------------------------------*/
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#include <stdlib.h>
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#include <assert.h>
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#include <errno.h>
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#include "tcl.h"
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#include "fortify.h"
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#include "sics.h"
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#include "ubfour.h"
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#include "ubcalc.h"
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#include "motor.h"
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#include "hkl.h"
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/*---------------------------------------------------------------------*/
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typedef struct {
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pObjectDescriptor pDes;
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lattice direct;
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reflection r1, r2;
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MATRIX UB;
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} UBCALC, *pUBCALC;
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/*----------------------------------------------------------------------*/
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static void killUBCALC(void *pData){
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pUBCALC self = (pUBCALC)pData;
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if(self == NULL){
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return;
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}
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if(self->pDes != NULL){
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DeleteDescriptor(self->pDes);
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}
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if(self->UB != NULL){
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mat_free(self->UB);
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}
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free(self);
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}
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/*--------------------------------------------------------------------*/
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static int SaveUBCalc(void *data, char *name, FILE *fd){
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pUBCALC self = (pUBCALC)data;
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if(self == NULL){
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return 0;
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}
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fprintf(fd,"%s cell %f %f %f %f %f %f\n", name, self->direct.a,
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self->direct.b, self->direct.c, self->direct.alpha,
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self->direct.beta, self->direct.gamma);
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fprintf(fd,"%s ref1 %f %f %f %f %f %f %f\n",name,
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self->r1.h, self->r1.k, self->r1.l,
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self->r1.s2t, self->r1.om, self->r1.chi, self->r1.phi);
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fprintf(fd,"%s ref2 %f %f %f %f %f %f %f\n",name,
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self->r2.h, self->r2.k, self->r2.l,
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self->r2.s2t, self->r2.om, self->r2.chi, self->r2.phi);
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return 1;
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}
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/*---------------------------------------------------------------------*/
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static pUBCALC makeUBCALC(){
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pUBCALC pNew = NULL;
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pNew = (pUBCALC)malloc(sizeof(UBCALC));
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if(pNew == NULL){
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return NULL;
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}
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memset(pNew,0,sizeof(UBCALC));
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pNew->pDes = CreateDescriptor("UBcalc");
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pNew->UB = mat_creat(3,3,UNIT_MATRIX);
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if(pNew->pDes == NULL || pNew->UB == NULL){
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return NULL;
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}
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pNew->pDes->SaveStatus = SaveUBCalc;
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return pNew;
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}
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/*----------------------------------------------------------------------*/
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int MakeUBCalc(SConnection *pCon, SicsInterp *pSics, void *pData,
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int argc, char *argv[]){
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pUBCALC pNew = NULL;
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int status;
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pNew = makeUBCALC();
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if(pNew == NULL){
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SCWrite(pCon,"ERROR: out of memory creating UBCALC",eError);
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return 0;
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}
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if(argc > 1){
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status = AddCommand(pSics,argv[1],UBCalcWrapper,killUBCALC,pNew);
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} else {
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status = AddCommand(pSics,"ubcalc",UBCalcWrapper,killUBCALC,pNew);
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}
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if(status != 1){
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SCWrite(pCon,"ERROR: failed to create duplicate UBCALC module",eError);
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}
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return status;
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}
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/*---------------------------------------------------------------------*/
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static int readCell(SConnection *pCon, pUBCALC self, int argc, char *argv[]){
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int status;
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Tcl_Interp *pTcl = InterpGetTcl(pServ->pSics);
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char pBueffel[256];
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if(argc < 8){
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SCWrite(pCon,"ERROR: insufficient number of arguments to ubcalc cell",
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eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[2],&self->direct.a);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[2]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[3],&self->direct.b);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[3]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[4],&self->direct.c);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[4]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[5],&self->direct.alpha);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[5]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[6],&self->direct.beta);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[6]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[7],&self->direct.gamma);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[7]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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SCparChange(pCon);
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SCSendOK(pCon);
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return 1;
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}
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/*--------------------------------------------------------------------*/
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static int readRefMotors(SConnection *pCon, SicsInterp *pSics,
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reflection *r){
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pMotor pMot = NULL;
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float val;
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pMot = FindMotor(pSics,"stt");
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if(pMot == NULL){
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SCWrite(pCon,"ERROR: cannot find stt motor",eError);
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return 0;
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}
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MotorGetSoftPosition(pMot,pCon,&val);
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r->s2t = val;
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pMot = FindMotor(pSics,"om");
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if(pMot == NULL){
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SCWrite(pCon,"ERROR: cannot find om motor",eError);
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return 0;
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}
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MotorGetSoftPosition(pMot,pCon,&val);
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r->om = val;
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pMot = FindMotor(pSics,"chi");
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if(pMot == NULL){
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SCWrite(pCon,"ERROR: cannot find chi motor",eError);
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return 0;
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}
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MotorGetSoftPosition(pMot,pCon,&val);
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r->chi = val;
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pMot = FindMotor(pSics,"phi");
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if(pMot == NULL){
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SCWrite(pCon,"ERROR: cannot find phi motor",eError);
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return 0;
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}
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MotorGetSoftPosition(pMot,pCon,&val);
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r->phi = val;
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SCparChange(pCon);
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SCSendOK(pCon);
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return 1;
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}
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/*---------------------------------------------------------------------*/
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static int readReflection(SConnection *pCon, SicsInterp *pSics, reflection *r,
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int argc, char *argv[]){
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char pBueffel[255];
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int status;
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Tcl_Interp *pTcl = InterpGetTcl(pSics);
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if(argc < 5){
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SCWrite(pCon,"ERROR: not enough arguments to ubcalc ref1,2",eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[2],&r->h);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[2]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[3],&r->k);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[3]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[4],&r->l);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[4]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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if(argc >= 9){
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status = Tcl_GetDouble(pTcl,argv[5],&r->s2t);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[5]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[6],&r->om);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[6]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[7],&r->chi);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[7]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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status = Tcl_GetDouble(pTcl,argv[8],&r->phi);
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if(status != TCL_OK){
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snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[8]);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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SCparChange(pCon);
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SCSendOK(pCon);
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return 1;
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} else {
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return readRefMotors(pCon,pSics,r);
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}
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}
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/*---------------------------------------------------------------------*/
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static void listUB(SConnection *pCon, MATRIX UB){
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Tcl_DString list;
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char pBueffel[255];
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int i;
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Tcl_DStringInit(&list);
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if(UB == NULL){
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Tcl_DStringAppend(&list,"NO UB",-1);
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} else {
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Tcl_DStringAppend(&list,"UB = ", -1);
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for(i = 0; i < 3; i++){
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snprintf(pBueffel,255,"%f %f %f\n", UB[i][0],
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UB[i][1],UB[i][2]);
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Tcl_DStringAppend(&list,pBueffel,-1);
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}
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}
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SCWrite(pCon,Tcl_DStringValue(&list),eValue);
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Tcl_DStringFree(&list);
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}
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/*---------------------------------------------------------------------*/
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static int calcUB(pUBCALC self, SConnection *pCon){
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MATRIX newUB = NULL;
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int err = 1;
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newUB = calcUBFromCellAndReflections(self->direct, self->r1, self->r2, &err);
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if(newUB == NULL){
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switch(err){
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case UBNOMEMORY:
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SCWrite(pCon,"ERROR: out of memory while calculating UB",eError);
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return 0;
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break;
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case REC_NO_VOLUME:
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SCWrite(pCon,"ERROR: bad cell constants",eError);
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return 0;
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break;
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default:
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SCWrite(pCon,"ERROR: unknown error on UB matrix calculation",eError);
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return 0;
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}
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} else {
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if(self->UB != NULL){
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mat_free(self->UB);
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}
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self->UB = newUB;
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SCSendOK(pCon);
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return 1;
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}
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}
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/*---------------------------------------------------------------------*/
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static void listCell(SConnection *pCon, char *name, lattice direct){
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char pBueffel[255];
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snprintf(pBueffel,255,"%s.cell = %f %f %f %f %f %f",
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name,direct.a, direct.b,direct.c,
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direct.alpha,direct.beta,direct.gamma);
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SCWrite(pCon,pBueffel,eValue);
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}
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/*---------------------------------------------------------------------*/
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static void listReflection(SConnection *pCon, char *name,
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char *refName, reflection r){
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char pBueffel[255];
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snprintf(pBueffel,255,"%s.%s = %f %f %f %f %f %f %f",
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name,refName, r.h, r.k, r.l, r.s2t, r.om, r.chi, r.phi);
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SCWrite(pCon,pBueffel,eValue);
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}
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/*---------------------------------------------------------------------*/
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static int sendUBToHKL(SConnection *pCon, SicsInterp *pSics,
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char *name, MATRIX UB){
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pHKL hkl = NULL;
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char pBueffel[256];
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float ub[9];
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int i;
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hkl = FindCommandData(pSics,name,"4-Circle-Calculus");
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if(hkl == NULL){
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snprintf(pBueffel,255,"ERROR: %s not found or of wrong type",name);
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SCWrite(pCon,pBueffel,eError);
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return 0;
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}
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for(i = 0; i < 3; i++){
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ub[i] = UB[0][i];
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ub[i+3] = UB[1][i];
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ub[i+6] = UB[2][i];
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}
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SetUB(hkl,ub);
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SCSendOK(pCon);
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return 1;
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}
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/*----------------------------------------------------------------------*/
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int UBCalcWrapper(SConnection *pCon, SicsInterp *pSics, void *pData,
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int argc, char *argv[]){
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pUBCALC self = (pUBCALC)pData;
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assert(self);
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if(argc < 2){
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SCWrite(pCon,"Insuffcient number of arguments to ubcalc",eError);
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return 0;
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}
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strtolower(argv[1]);
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if(strcmp(argv[1],"cell") == 0){
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return readCell(pCon, self, argc, argv);
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} else if(strcmp(argv[1],"ref1") == 0){
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return readReflection(pCon,pSics, &self->r1,argc,argv);
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} else if(strcmp(argv[1],"ref2") ==0){
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return readReflection(pCon,pSics, &self->r2,argc,argv);
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} else if(strcmp(argv[1],"listub") == 0){
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listUB(pCon,self->UB);
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return 1;
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} else if(strcmp(argv[1],"calcub") == 0){
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return calcUB(self,pCon);
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} else if(strcmp(argv[1],"listcell") == 0){
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listCell(pCon,argv[0],self->direct);
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return 1;
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} else if(strcmp(argv[1],"listref1") == 0){
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listReflection(pCon,argv[0],"ref1",self->r1);
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return 1;
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} else if(strcmp(argv[1],"listref2") == 0){
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listReflection(pCon,argv[0],"ref2",self->r2);
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return 1;
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} else if(strcmp(argv[1],"list") == 0){
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listCell(pCon,argv[0],self->direct);
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listReflection(pCon,argv[0],"ref1",self->r1);
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listReflection(pCon,argv[0],"ref2",self->r2);
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listUB(pCon,self->UB);
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return 1;
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} else if(strcmp(argv[1],"sendto") == 0){
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if(argc < 3){
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SCWrite(pCon,"ERROR: Nothing to send UB too",eError);
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return 0;
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}
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return sendUBToHKL(pCon,pSics,argv[2],self->UB);
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}
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return 1;
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}
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