- Fixed sign problems with om in tasub

- Mended tasdrive to drive energy even if Q is askew
- Fixed QM values
- Fixed problems in mesure: om2th, wrong theta selection
- Fixed core dump when driving h,kl, failed

conman.c

@@ -652,7 +652,7 @@ static void writeToLogFiles(SConnection *self, char *buffer)
        SICSLogWrite(buffer,iOut);
        
      /* write to commandlog if user or manager privilege */
-     if(SCGetRights(self) <= usUser)
+     if(SCGetRights(self) <= usUser && self->iMacro != 1)
      {
           sprintf(pBueffel,"To sock %d :",iRet);
           WriteToCommandLog(pBueffel,buffer);

devexec.c

@@ -419,7 +419,10 @@
            case HWFault: /* real HW error: burning, no net etc.. */
                         ExeInterest(self, pDev, "finished with problem");
                         DeleteDevEntry(pDev);
+			pDev = NULL;
+			LLDnodeDataTo(self->iList,&pDev);
                         LLDnodeDelete(self->iList);
+                        iRet = LLDnodePtr2Prev(self->iList);
                         self->iStatus = DEVERROR;
                         if(pDrivInt)
 			{

exebuf.c

@@ -129,7 +129,7 @@ static pDynString  findBlockEnd(pExeBuf self){
     return NULL;
   }
   buffer = GetCharArray(self->bufferContent);
-  if(self->end != 0){
+  if(self->end != -1){
     self->start = self->end + 1;
   }
   for(i = self->start; i < strlen(buffer); i++){
@@ -162,7 +162,7 @@ int exeBufProcess(pExeBuf self, SicsInterp *pSics,
   assert(pSics);
 
   self->start = 0;
-  self->end = 0;
+  self->end = -1;
   self->lineno = 0;
   pTcl = InterpGetTcl(pSics);
 

histmem.c

@@ -629,7 +629,7 @@
      if(isInTOFMode(self->pDriv->data))
      {
        iDim[*nDim] = getNoOfTimebins(self->pDriv->data);
-       *nDim ++;
+       *nDim = *nDim + 1;
      }
      return 1;
  }

hkl.c

@@ -887,6 +887,30 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
 
      return 0;        
   }          
+/*------------------------------------------------------------------------*/
+static void stopHKLMotors(pHKL self)
+{
+  if(self->pTheta != NULL)
+  {
+    self->pTheta->pDrivInt->Halt(self->pTheta);
+  }
+  if(self->pOmega != NULL)
+  {
+    self->pOmega->pDrivInt->Halt(self->pOmega);
+  }
+  if(self->pChi != NULL)
+  {
+    self->pChi->pDrivInt->Halt(self->pChi);
+  }
+  if(self->pPhi != NULL)
+  {
+    self->pPhi->pDrivInt->Halt(self->pPhi);
+  }
+  if(self->pNu != NULL)
+  {
+    self->pNu->pDrivInt->Halt(self->pNu);
+  }
+}
 /*-------------------------------------------------------------------------*/
   int RunHKL(pHKL self, float fHKL[3], 
              float fPsi, int iHamil, SConnection  *pCon)
@@ -911,7 +935,7 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
      if(!iRet)
      {
         SCWrite(pCon,"ERROR: cannot start two theta motor",eError);
-        StopExe(pServ->pExecutor,"all");
+	stopHKLMotors(self);
         return 0;
      }           
      
@@ -921,7 +945,7 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
      if(!iRet)
      {
         SCWrite(pCon,"ERROR: cannot start omega motor",eError);
-        StopExe(pServ->pExecutor,"all");
+	stopHKLMotors(self);
         return 0;
      }           
 
@@ -933,7 +957,6 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
                         pDum->pDescriptor, pDum, pCon,fSet[2]);
         if(!iRet)
         {
-            StopExe(pServ->pExecutor,"all");
             SCWrite(pCon,"ERROR: cannot start nu motor",eError);
             return 0;
         }
@@ -953,7 +976,7 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
      if(!iRet)
      {
         SCWrite(pCon,"ERROR: cannot start chi motor",eError);
-        StopExe(pServ->pExecutor,"all");
+	stopHKLMotors(self);
         return 0;
      }           
      pDum = (pDummy)self->pPhi;
@@ -962,7 +985,7 @@ static int calculateNormalBeamOmega(MATRIX z1, pHKL self,
      if(!iRet)
      {
         SCWrite(pCon,"ERROR: cannot start phi",eError);
-        StopExe(pServ->pExecutor,"all");
+	stopHKLMotors(self);
         return 0;
      }        
      for(i = 0; i < 3; i++)

hklmot.c

@@ -107,10 +107,10 @@ static int HKLCheckStatus(void *pData, SConnection *pCon){
   assert(self != NULL);
   if(self->pHkl->targetDirty == 1){
     status = RunHKL(self->pHkl,self->pHkl->targetHKL,.0,0,pCon);
+    self->pHkl->targetDirty = 0;
     if(status != 1){
       return HWFault;
     }
-    self->pHkl->targetDirty = 0;
     return HWBusy;
   } else {
     return checkMotors(self,pCon);

mesure.c

@@ -633,6 +633,8 @@ static int ScanReflection(pMesure self, float twoTheta, SConnection *pCon)
   ClearScanVar(self->pScanner);
   AddScanVar(self->pScanner, pServ->pSics,pCon,self->pCOmega,
                    fStart, stepWidth);
+  snprintf(pBueffel,131,"Scanning om from %f with step %f", fStart, stepWidth);
+  SCWrite(pCon,pBueffel,eValue);
   /*
     Oksana does not want o2t scans to be tightly coupled, this is why we
     cannot use the normal o2t scan variable. Instead we calculate new limits and
@@ -648,6 +650,8 @@ static int ScanReflection(pMesure self, float twoTheta, SConnection *pCon)
     fStart -= (np/2.)*stepWidth;
     AddScanVar(self->pScanner, pServ->pSics,pCon,self->pC2Theta,
                    fStart, stepWidth);
+    snprintf(pBueffel,131,"Scanning 2theta from %f with step %f", fStart, stepWidth);
+    SCWrite(pCon,pBueffel,eValue);
   }
 
   /*
@@ -665,10 +669,7 @@ static int ScanReflection(pMesure self, float twoTheta, SConnection *pCon)
   }
 
   /* do the scan */
-  snprintf(pBueffel,131,"Scanning %s, step %f, np = %d",scanVar, stepWidth, np);
-  SCWrite(pCon,pBueffel,eWarning); 
   free(scanVar);
-
   if(self->iCompact)
   {
     self->pScanner->CollectScanData = CompactScanData;

network.c

@@ -154,8 +154,8 @@ CreateSocketAdress(
         i = sizeof(struct linger);
         lili.l_onoff = 1;
         lili.l_linger = 1;
-/*        setsockopt(pRes->sockid,SOL_SOCKET,SO_LINGER,&lili,i);
+        setsockopt(pRes->sockid,SOL_SOCKET,SO_LINGER,&lili,i);
-*/
+
         pRes->iType = PORT;
         pRes->lMagic = NETMAGIC;       	
        	return pRes;     

tasdrive.c

@@ -29,7 +29,7 @@
 #define ACH 11
 
 /*============== Drivable Interface functions =====================*/
-static int TASSetValue(void *pData, SConnection *pCon, 
+static long TASSetValue(void *pData, SConnection *pCon, 
 		       float value){
   ptasMot self = (ptasMot)pData;
   assert(self);
@@ -142,7 +142,8 @@ static float TASQMGetValue(void *pData, SConnection *pCon){
     if(status != 1){
       return -999.99;
     }
-    status = calcTasPowderPosition(&self->math->machine, angles, &self->math->current);
+    status = calcTasPowderPosition(&self->math->machine, 
+				   angles, &self->math->current);
     if(status < 0){
       SCWrite(pCon,"ERROR: out of memory calculating Q-E variables",eError);
       return -999.99;
@@ -176,7 +177,7 @@ static int TASHalt(void *pData){
 }
 /*---------------------------------------------------------------------------*/
 static int startMotors(ptasMot self, tasAngles angles, 
-		       SConnection *pCon){
+		       SConnection *pCon, int driveQ){
   float val;
   double curve;
   int status;
@@ -276,6 +277,9 @@ static int startMotors(ptasMot self, tasAngles angles,
       }
     }
   }
+  if(driveQ == 0){
+    return OKOK;
+  }
 
   /*
     crystal
@@ -319,39 +323,95 @@ static int startMotors(ptasMot self, tasAngles angles,
   self->math->mustDrive = 0;
   return OKOK;
 }
+/*---------------------------------------------------------------------------*/
+static int checkQMotorLimits(ptasMot self, SConnection *pCon, 
+			     tasAngles angles){
+  int status, retVal = 1;
+  char error[131];
+  char pBueffel[256];
+  
+  status = self->math->motors[A3]->pDrivInt->CheckLimits(self->math->motors[A3],
+							 angles.a3,
+							 error,
+							 131);
+  if(status != 1) {
+    retVal = 0;
+    snprintf(pBueffel,256,"ERROR: limit violation an a3: %s", error);
+    SCWrite(pCon,pBueffel,eError);
+  }
+
+  status = self->math->motors[A4]->pDrivInt->CheckLimits(self->math->motors[A4],
+							 angles.sample_two_theta,
+							 error,
+							 131);
+  if(status != 1) {
+    retVal = 0;
+    snprintf(pBueffel,256,"ERROR: limit violation an a4: %s", error);
+    SCWrite(pCon,pBueffel,eError);
+  }
+
+  status = self->math->motors[A3]->pDrivInt->CheckLimits(self->math->motors[SGU],
+							 angles.sgu,
+							 error,
+							 131);
+  if(status != 1) {
+    retVal = 0;
+    snprintf(pBueffel,256,"ERROR: limit violation an SGU: %s", error);
+    SCWrite(pCon,pBueffel,eError);
+  }
+
+  status = self->math->motors[SGL]->pDrivInt->CheckLimits(self->math->motors[SGL],
+							 angles.sgl,
+							 error,
+							 131);
+  if(status != 1) {
+    retVal = 0;
+    snprintf(pBueffel,256,"ERROR: limit violation an SGL: %s", error);
+    SCWrite(pCon,pBueffel,eError);
+  }
+  return retVal;
+}
 /*-----------------------------------------------------------------------------*/
 static int calculateAndDrive(ptasMot self, SConnection *pCon){
   tasAngles angles;
-  int status;
+  int status, driveQ = 1;
 
+  if(self->math->ubValid == 0){
+    SCWrite(pCon,"WARNING: UB matrix invalid",eWarning);
+  }
   status = calcAllTasAngles(&self->math->machine, self->math->target,
 			    &angles);
+  self->math->mustDrive = 0;
   switch(status){
   case ENERGYTOBIG:
     SCWrite(pCon,"ERROR: desired energy to big",eError);
-    self->math->mustDrive = 0;
     return HWFault;
     break;
-    
   case UBNOMEMORY:
     SCWrite(pCon,"ERROR: out of memory calculating angles",eError);
-    self->math->mustDrive = 0;
+    driveQ = 0;
-    return HWFault;
     break;
   case BADRMATRIX:
     SCWrite(pCon,"ERROR: bad crystallographic parameters or bad UB",eError);
-    self->math->mustDrive = 0;
+    driveQ = 0;
-    return HWFault;
+    break;
+  case BADUBORQ:
+    SCWrite(pCon,"ERROR: bad UB matrix or bad Q-vector",eError);
+    driveQ = 0;
     break;
   case TRIANGLENOTCLOSED:
     SCWrite(pCon,"ERROR: cannot close scattering triangle",eError);
-    self->math->mustDrive = 0;
+    driveQ = 0;
-    return HWFault;
     break;
-  default:
-    return startMotors(self,angles,pCon);
   }
-  return HWFault;
+  if(!checkQMotorLimits(self,pCon,angles)){
+    driveQ = 0;
+  }
+
+  if(driveQ == 0){
+    SCWrite(pCon,"WARNING: NOT driving Q-vector because of errors",eError);
+  }
+  return startMotors(self,angles,pCon, driveQ);
 }
 /*-----------------------------------------------------------------------------*/
 static int checkMotors(ptasMot self, SConnection *pCon){

tasub.c

@@ -53,6 +53,7 @@ static void saveReflections(ptasUB self, char *name, FILE *fd){
 /*-------------------------------------------------------------------*/
 static int tasUBSave(void *pData, char *name, FILE *fd){
   ptasUB self = (ptasUB)pData;
+  tasReflection r;
 
   if(self == NULL){
     return 0;
@@ -83,8 +84,16 @@ static int tasUBSave(void *pData, char *name, FILE *fd){
 	  name,
 	  self->target.qh, self->target.qk, self->target.ql, self->target.qm, 
 	  self->target.ki, self->target.kf);
-  fprintf(fd,"%s setidx %d %d\n",
+  r = self->r1;
-	  name, self->r1, self->r2);
+  fprintf(fd,"%s r1 %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n",
+	     name, r.qe.qh, r.qe.qk, r.qe.ql, r.angles.a3, r.angles.sample_two_theta, 
+	    r.angles.sgu, r.angles.sgl, 
+	    KtoEnergy(r.qe.ki), KtoEnergy(r.qe.kf));
+  r = self->r2;
+  fprintf(fd,"%s r2 %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f\n",
+	     name, r.qe.qh, r.qe.qk, r.qe.ql, r.angles.a3, r.angles.sample_two_theta, 
+	    r.angles.sgu, r.angles.sgl, 
+	    KtoEnergy(r.qe.ki), KtoEnergy(r.qe.kf));
   fprintf(fd,"%s update\n", name);
   return 1;
 }
@@ -455,6 +464,8 @@ static int tasReadCell(SConnection *pCon, ptasUB self, int argc, char *argv[]){
     SCWrite(pCon,pBueffel,eError);
     return 0;
   }
+  self->ubValid = 0;
+  SCWrite(pCon,"WARNING: UB is now invalid",eWarning); 
   SCparChange(pCon);
   SCSendOK(pCon);
   return 1;
@@ -477,8 +488,7 @@ static void clearReflections(ptasUB self){
     LLDnodeDelete(self->reflectionList);
     status = LLDnodePtr2Next(self->reflectionList);
   }
-  self->r1 = -1;
+  self->ubValid = 0;
-  self->r2 = -1;
 }
 /*------------------------------------------------------------------*/
 static void listReflections(ptasUB self, SConnection *pCon){
@@ -621,6 +631,84 @@ static int addReflection(ptasUB self, SicsInterp *pSics,
   SCparChange(pCon);
   return 1;
 }
+/*------------------------------------------------------------------------------*/
+static int readReflection(SConnection *pCon, SicsInterp *pSics, 
+			  ptasReflection res,
+			 int argc, char *argv[]){
+  tasReflection r;
+  int status;
+  char pBueffel[256];
+
+  if(!SCMatchRights(pCon,usUser)){
+    return 0;
+  }
+
+  if(argc < 11){
+    SCWrite(pCon,"ERROR: not enough parameters to read reflection",eError);
+    return 0;
+  }
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[2],&r.qe.qh);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[2]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[3],&r.qe.qk);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[3]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[4],&r.qe.ql);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[4]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[5],&r.angles.a3);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[5]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[6],&r.angles.sample_two_theta);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[6]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[7],&r.angles.sgu);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[7]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[8],&r.angles.sgl);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[8]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[9],&r.qe.ki);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[9]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  r.qe.ki = energyToK(r.qe.ki);
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[10],&r.qe.kf);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[10]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  r.qe.kf = energyToK(r.qe.kf);
+  if(ABS(r.qe.ki - r.qe.kf) > .01) {
+    SCWrite(pCon,"WARNING: KI != KF!",eWarning);
+  }
+  *res = r;
+  return 1;
+}
 /*-----------------------------------------------------------------*/
 int findReflection(int list, int idx, ptasReflection r){
   int count = 0;
@@ -642,7 +730,7 @@ static void listUB(ptasUB self , SConnection *pCon){
   Tcl_DString list;
   char pBueffel[255];
   int i;
-
+  tasReflection r;
 
   Tcl_DStringInit(&list);
   if(self->machine.UB == NULL){
@@ -658,9 +746,32 @@ static void listUB(ptasUB self , SConnection *pCon){
       Tcl_DStringAppend(&list,pBueffel,-1);
     }
   }
-  snprintf(pBueffel,255,"UB generated from reflections %d and %d in list\n",
+  snprintf(pBueffel,255,"UB generated from reflections:\n");
-	   self->r1, self->r2);
   Tcl_DStringAppend(&list,pBueffel,-1);
+  snprintf(pBueffel,255,
+   "      QH       QK       QL      A3      A4    SGU    SGL     EI     EF\n");
+  Tcl_DStringAppend(&list,pBueffel,-1);
+  r = self->r1;
+  snprintf(pBueffel,255,
+    " %8.4f %8.4f %8.4f %7.2f %7.2f %6.2f %6.2f %6.2f %6.2f\n",
+	   r.qe.qh, r.qe.qk, r.qe.ql, r.angles.a3, 
+	   r.angles.sample_two_theta, r.angles.sgu, r.angles.sgl, 
+	   KtoEnergy(r.qe.ki), KtoEnergy(r.qe.kf));
+  Tcl_DStringAppend(&list,pBueffel,-1);
+  r = self->r2;
+  snprintf(pBueffel,255,
+    " %8.4f %8.4f %8.4f %7.2f %7.2f %6.2f %6.2f %6.2f %6.2f\n",
+	   r.qe.qh, r.qe.qk, r.qe.ql, r.angles.a3, 
+	   r.angles.sample_two_theta, r.angles.sgu, r.angles.sgl, 
+	   KtoEnergy(r.qe.ki), KtoEnergy(r.qe.kf));
+  Tcl_DStringAppend(&list,pBueffel,-1);
+  snprintf(pBueffel,255,"Plane Normal: %8.4f %8.4f %8.4f\n",
+	   self->machine.planeNormal[0][0], self->machine.planeNormal[1][0],
+	   self->machine.planeNormal[2][0]);
+  Tcl_DStringAppend(&list,pBueffel,-1);
+  if(self->ubValid == 0){
+    Tcl_DStringAppend(&list,"WARNING: UB matrix is invalid\n",-1);
+  }
   SCWrite(pCon,Tcl_DStringValue(&list),eValue);
   Tcl_DStringFree(&list);
 }
@@ -723,7 +834,7 @@ static void listDiagnostik(ptasUB self, SConnection *pCon){
 /*------------------------------------------------------------------*/
 static int calcUB(ptasUB self, SConnection *pCon, SicsInterp *pSics, 
 		  int argc, char *argv[]){
-  int idx, status;
+  int idx1, idx2, status;
   tasReflection r1, r2;
   char pBueffel[256];
   MATRIX UB = NULL;
@@ -739,32 +850,32 @@ static int calcUB(ptasUB self, SConnection *pCon, SicsInterp *pSics,
     return 0;
   }
 
-  status = Tcl_GetInt(InterpGetTcl(pSics),argv[2],&idx);
+  status = Tcl_GetInt(InterpGetTcl(pSics),argv[2],&idx1);
   if(status != TCL_OK){
     snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[2]);
     SCWrite(pCon,pBueffel,eError);
     return 0;
   } 
-  status = findReflection(self->reflectionList, idx-1,&r1);
+  idx1--;
+  status = findReflection(self->reflectionList, idx1,&r1);
   if(status != 1){
-    snprintf(pBueffel,255,"ERROR: cannot find reflection with index %d",idx);
+    snprintf(pBueffel,255,"ERROR: cannot find reflection with index %d",idx1+1);
     SCWrite(pCon,pBueffel,eError);
     return 0;
   }
-  self->r1 = idx;
+  status = Tcl_GetInt(InterpGetTcl(pSics),argv[3],&idx2);
-  status = Tcl_GetInt(InterpGetTcl(pSics),argv[3],&idx);
   if(status != TCL_OK){
     snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[3]);
     SCWrite(pCon,pBueffel,eError);
     return 0;
   } 
-  status = findReflection(self->reflectionList, idx-1,&r2);
+  idx2--;
+  status = findReflection(self->reflectionList, idx2,&r2);
   if(status != 1){
-    snprintf(pBueffel,255,"ERROR: cannot find reflection with index %d",idx);
+    snprintf(pBueffel,255,"ERROR: cannot find reflection with index %d",idx2+1);
     SCWrite(pCon,pBueffel,eError);
     return 0;
   }
-  self->r2 = idx;
 
   UB = calcTasUBFromTwoReflections(self->cell,r1,r2,&status);
   if(UB == NULL){
@@ -778,6 +889,10 @@ static int calcUB(ptasUB self, SConnection *pCon, SicsInterp *pSics,
     }
     return 0;
   }
+  if(mat_det(UB) < .000001){
+    SCWrite(pCon,"ERROR: invalid UB matrix, check reflections",eError);
+    return 0;
+  }
   if(self->machine.UB != NULL){
     mat_free(self->machine.UB);
   }
@@ -786,6 +901,9 @@ static int calcUB(ptasUB self, SConnection *pCon, SicsInterp *pSics,
   }
   self->machine.UB = UB;
   self->machine.planeNormal = calcPlaneNormal(r1,r2);
+  self->r1 = r1;
+  self->r2 = r2;
+  self->ubValid = 1;
   listUB(self,pCon);
   listDiagnostik(self,pCon);
   SCparChange(pCon);
@@ -866,6 +984,74 @@ static int calcRefAngles(ptasUB self, SConnection *pCon,
   return 1;
 }
 /*------------------------------------------------------------------*/
+static int calcQFromAngles(ptasUB self, SConnection *pCon, 
+			 SicsInterp *pSics, 
+			 int argc, char *argv[]){
+  tasQEPosition q;
+  tasAngles angles;
+  char pBueffel[256];
+  int status;
+
+  if(argc < 8){
+    SCWrite(pCon,"ERROR: need a2, a3, a4, sgu, sgl, a6 for calculation",
+	    eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[2],
+			 &angles.monochromator_two_theta);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[2]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[3],&angles.a3);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[3]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[4],&angles.sample_two_theta);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[4]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[5],&angles.sgu);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[5]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[6],&angles.sgl);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[6]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = Tcl_GetDouble(InterpGetTcl(pSics),argv[7],&angles.analyzer_two_theta);
+  if(status != TCL_OK){
+    snprintf(pBueffel,255,"ERROR: failed to convert %s to number",argv[7]);
+    SCWrite(pCon,pBueffel,eError);
+    return 0;
+  } 
+  status = calcTasQEPosition(&self->machine,angles,&q);
+  switch(status){
+  case UBNOMEMORY:
+    SCWrite(pCon,"ERROR: Out of memory calculating angles",eError);
+    return 0;
+    break;
+  }
+
+  snprintf(pBueffel,255,"%8.4f %8.4f %8.4f %8.4f %8.4f",
+	   q.qh, 
+	   q.qk,
+	   q.ql,
+	   KtoEnergy(q.ki),
+	   KtoEnergy(q.kf));
+  SCWrite(pCon,pBueffel,eValue);
+  return 1;
+}
+/*------------------------------------------------------------------*/
 static int setUB(SConnection *pCon, SicsInterp *pSics, ptasUB self,
 		 int argc, char *argv[]){
   double value;
@@ -953,28 +1139,13 @@ static int setUB(SConnection *pCon, SicsInterp *pSics, ptasUB self,
     return 0;
   } 
   self->machine.UB[2][2] = value; 
+  self->ubValid = 1;
   SCSendOK(pCon);
   SCparChange(pCon);
 
   return 1;
 }
 /*------------------------------------------------------------------*/
-static int setIDX(SConnection *pCon, SicsInterp *pSics, ptasUB self,
-		  int argc, char *argv[]){
-  if(argc < 4) {
-    SCWrite(pCon,"ERROR: not enough arguments to setidx", eError);
-    return 0;
-  }
-
-  if(!SCMatchRights(pCon,usMugger)){
-    return 0;
-  }
-  self->r1 = atoi(argv[2]);
-  self->r2 = atoi(argv[3]);
-  SCSendOK(pCon);
-  return 1;
-}
-/*------------------------------------------------------------------*/
 static int setNormal(SConnection *pCon, SicsInterp *pSics, ptasUB self,
 		 int argc, char *argv[]){
   double value;
@@ -1114,11 +1285,6 @@ static int deleteReflection(SConnection *pCon, SicsInterp *pSics,
     SCWrite(pCon,pBueffel,eError);
     return 0;
   } 
-  if(idx == self->r1 || idx == self->r2) {
-    SCWrite(pCon,"ERROR: I refuse to delete reflections used for current UB",
-	    eError);
-    return 0;
-  }
   idx--;
   status = LLDnodePtr2First(self->reflectionList);
   while(status == 1){
@@ -1162,6 +1328,7 @@ int TasUBWrapper(SConnection *pCon,SicsInterp *pSics, void *pData,
   } else  if(strcmp(argv[1],"clear") == 0){
     clearReflections(self);
     clearReflections(self);
+    SCWrite(pCon,"WARNING: UB is now invalid",eWarning);
     SCSendOK(pCon);
     return 1;
   } else  if(strcmp(argv[1],"listref") == 0){
@@ -1174,20 +1341,24 @@ int TasUBWrapper(SConnection *pCon,SicsInterp *pSics, void *pData,
     return 1;
   } else  if(strcmp(argv[1],"makeub") == 0){
     return calcUB(self,pCon,pSics,argc,argv);
-  } else  if(strcmp(argv[1],"calcref") == 0){
+  } else  if(strcmp(argv[1],"calcang") == 0){
     return calcRefAngles(self,pCon,pSics,argc,argv);
+  } else  if(strcmp(argv[1],"calcqe") == 0){
+    return calcQFromAngles(self,pCon,pSics,argc,argv);
   } else  if(strcmp(argv[1],"setub") == 0){
     return setUB(pCon,pSics,self,argc,argv);
   } else  if(strcmp(argv[1],"setnormal") == 0){
     return setNormal(pCon,pSics,self,argc,argv);
-  } else  if(strcmp(argv[1],"setidx") == 0){
-    return setIDX(pCon,pSics,self,argc,argv);
   } else  if(strcmp(argv[1],"settarget") == 0){
     return setTarget(pCon,pSics,self,argc,argv);
   } else  if(strcmp(argv[1],"update") == 0){
     return tasUpdate(pCon,self);
   } else  if(strcmp(argv[1],"del") == 0){
     return deleteReflection(pCon,pSics,self,argc,argv);
+  } else  if(strcmp(argv[1],"r1") == 0){
+    return readReflection(pCon,pSics,&self->r1,argc,argv);
+  } else  if(strcmp(argv[1],"r2") == 0){
+    return readReflection(pCon,pSics,&self->r2,argc,argv);
   } else  if(strcmp(argv[1],"const") == 0){
     if(argc > 2){
       strtolower(argv[2]);

tasub.h

@@ -27,7 +27,8 @@
                 int mustRecalculate;
                 int mustDrive; 
                 pMotor motors[12];
-                int r1, r2;
+                tasReflection r1, r2;
+	        int ubValid;
 }tasUB, *ptasUB;
 
 

tasublib.c

@@ -18,6 +18,8 @@
 #define PI 3.141592653589793
 #define ECONST 2.072
 #define DEGREE_RAD      (PI/180.0)      /* Radians per degree */
+#define VERT 0
+#define HOR  1
 /*============== monochromator/analyzer stuff =========================*/
 double energyToK(double energy){
   double K;
@@ -33,8 +35,14 @@ double KtoEnergy(double k){
   return energy;
 }
 /*-------------------------------------------------------------------*/
-static double calcCurvature(double B1, double B2, double theta){
+static double calcCurvature(double B1, double B2, double theta, 
-  return B1 + B2/Sind(ABS(theta));
+			    int ori){
+  assert(ori == VERT || ori == HOR);
+  if(ori == VERT){
+    return B1 + B2/Sind(ABS(theta));
+  } else {
+    return B1 + B2*Sind(ABS(theta));
+  }
 }
 /*--------------------------------------------------------------------*/
 int maCalcTwoTheta(maCrystal data, double k, double *two_theta){
@@ -51,11 +59,11 @@ int maCalcTwoTheta(maCrystal data, double k, double *two_theta){
 }
 /*--------------------------------------------------------------------*/
 double maCalcVerticalCurvature(maCrystal data, double two_theta){
-  return calcCurvature(data.VB1,data.VB2, two_theta/2.);
+  return calcCurvature(data.VB1,data.VB2, two_theta/2.,VERT);
 }
 /*-------------------------------------------------------------------*/
 double maCalcHorizontalCurvature(maCrystal data, double two_theta){
-  return calcCurvature(data.HB1,data.HB2, two_theta/2.);
+  return calcCurvature(data.HB1,data.HB2, two_theta/2.,HOR);
 }
 /*--------------------------------------------------------------------*/
 double maCalcK(maCrystal data, double two_theta){
@@ -155,11 +163,22 @@ static MATRIX calcTasUVectorFromAngles(tasReflection r){
 /*-------------------------------------------------------------------*/
 MATRIX calcPlaneNormal(tasReflection r1, tasReflection r2){
   MATRIX u1 = NULL, u2 = NULL, planeNormal = NULL;
+  int i;
 
   u1 = calcTasUVectorFromAngles(r1);
   u2 = calcTasUVectorFromAngles(r2);
   if(u1 != NULL && u2 != NULL){
-    return vectorCrossProduct(u1,u2);
+    planeNormal = vectorCrossProduct(u1,u2);
+    /*
+      The plane normal has to point to the stars and not to the earth
+      core in order for the algorithm to work.
+    */
+    if(planeNormal[2][0] < .0){
+      for(i = 0; i < 3; i++){
+	planeNormal[i][0] = -1.*planeNormal[i][0];
+      }
+    }
+    return planeNormal;
   } else {
     return NULL;
   }
@@ -187,11 +206,15 @@ MATRIX calcTasUBFromTwoReflections(lattice cell, tasReflection r1,
   h2 = tasReflectionToHC(r2.qe,B);
   if(h1 == NULL || h2 == NULL){
     *errorCode = UBNOMEMORY;
+    mat_free(B);
     return NULL;
   }
   HT = matFromTwoVectors(h1,h2);
   if(HT == NULL){
     *errorCode = UBNOMEMORY;
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
     return NULL;
   }
 
@@ -202,39 +225,59 @@ MATRIX calcTasUBFromTwoReflections(lattice cell, tasReflection r1,
   u2 = calcTasUVectorFromAngles(r2);
   if(u1 == NULL || u2 == NULL){
     *errorCode = UBNOMEMORY;
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
     return NULL;
   }
   UT = matFromTwoVectors(u1,u2);
   if(UT == NULL){
     *errorCode = UBNOMEMORY;
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
+    mat_free(u1);
+    mat_free(u2);
+    mat_free(HT);
     return NULL;
   }
 
-  /*
-    debugging output
-  printf("B-matrix\n");
-  mat_dump(B);
-  printf("HT-matrix\n");
-  mat_dump(HT);
-  printf("UT-matrix\n");
-  mat_dump(UT);
-  */
-
   /*
     UT = U * HT
   */
   HTT = mat_tran(HT);
   if(HTT == NULL){
     *errorCode = UBNOMEMORY;
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
+    mat_free(u1);
+    mat_free(u2);
+    mat_free(HT);
     return NULL;
   }
   U = mat_mul(UT,HTT);
   if(U == NULL){
     *errorCode = UBNOMEMORY; 
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
+    mat_free(u1);
+    mat_free(u2);
+    mat_free(HT);
+    mat_free(HTT);
     return NULL;
   }
   UB = mat_mul(U,B);
   if(UB == NULL){
+    mat_free(B);
+    mat_free(h1);
+    mat_free(h2);
+    mat_free(u1);
+    mat_free(u2);
+    mat_free(HT);
+    mat_free(HTT);
+    mat_free(U);
     *errorCode = UBNOMEMORY;
   }
 
@@ -296,12 +339,14 @@ static MATRIX tasReflectionToQC(tasQEPosition r, MATRIX UB){
 }
 /*----------------------------------------------------------------------------*/
 static MATRIX buildRMatrix(MATRIX UB, MATRIX planeNormal,
-				     tasQEPosition qe){
+				     tasQEPosition qe, int *errorCode){
   MATRIX U1V, U2V, TV, TVINV, M;
-
   
+  
+  *errorCode = 1;
   U1V = tasReflectionToQC(qe,UB);
   if(U1V == NULL){
+    *errorCode = UBNOMEMORY;
     return NULL;
   }
   normalizeVector(U1V);
@@ -309,6 +354,13 @@ static MATRIX buildRMatrix(MATRIX UB, MATRIX planeNormal,
   U2V = vectorCrossProduct(planeNormal,U1V);
   if(U2V == NULL){
     killVector(U1V);
+    *errorCode = UBNOMEMORY;
+    return NULL;
+  }
+  if(vectorLength(U2V) < .0001){
+    *errorCode = BADUBORQ;
+    killVector(U1V);
+    killVector(U2V);
     return NULL;
   }
 
@@ -316,9 +368,14 @@ static MATRIX buildRMatrix(MATRIX UB, MATRIX planeNormal,
   if(TV == NULL){
     killVector(U1V);
     killVector(U2V);
+    *errorCode = UBNOMEMORY;
     return NULL;
   }
+
   TVINV = mat_inv(TV);
+  if(TVINV == NULL){
+    *errorCode = BADUBORQ;
+  }
 
   killVector(U1V);
   killVector(U2V);
@@ -329,30 +386,36 @@ static MATRIX buildRMatrix(MATRIX UB, MATRIX planeNormal,
 int calcTasQAngles(MATRIX UB, MATRIX planeNormal, int ss,  tasQEPosition qe, 
 		   ptasAngles angles){
   MATRIX R, QC;
-  double om, q, theta, cos2t, tmp, sq;
+  double om, q, theta, cos2t;
+  int errorCode = 1;
 
-  R = buildRMatrix(UB, planeNormal, qe);
+  R = buildRMatrix(UB, planeNormal, qe, &errorCode);
   if(R == NULL){
-    return UBNOMEMORY;
+    return errorCode;
   }
+  
 
-  sq = sqrt(R[0][0]*R[0][0] + R[1][0]*R[1][0]);
+  angles->sgl = Asind(-R[2][0]);
-  if(ABS(sq) < .00001){
+  if(ABS(angles->sgl -90.) < .5){
-    return BADRMATRIX;
+    return BADUBORQ;
   }
-  om = Acosd(R[0][0]/sq);
+  /*
-  om -= 180.;
+    Now, this is slightly different then in the publication by M. Lumsden.
-  tmp = Asind(R[1][0]/sqrt(R[0][0]*R[0][0] + R[1][0]*R[1][0]));
+    The reason is that the atan2 helps to determine the sign of om
+    whereas the sin, cos formula given by M. Lumsden yield ambiguous signs 
+    especially for om.
+    sgu = atan(R[2][1],R[2][2]) where:
+      R[2][1] = cos(sgl)sin(sgu)
+      R[2][2] = cos(sgu)cos(sgl)
+    om = atan(R[1][0],R[0][0]) where:
+      R[1][0] = sin(om)cos(sgl)
+      R[0][0] = cos(om)cos(sgl)
+    The definitions of th R components are taken from M. Lumsden
+    R-matrix definition.
+  */
 
-  tmp = Acosd(sqrt(R[0][0]*R[0][0] + R[1][0]*R[1][0]));
+  om = Atan2d(R[1][0],R[0][0]);
-  angles->sgl = Asind(-R[2][0]);  
+  angles->sgu = Atan2d(R[2][1],R[2][2]);
-
-  sq = sqrt(R[0][0]*R[0][0] + R[1][0]*R[1][0]);
-  if(ABS(sq) < .00001){
-    return BADRMATRIX;
-  }
-  angles->sgu = Asind(R[2][1]/sq); 
-  tmp = Acosd(R[2][2]/sqrt(R[0][0]*R[0][0]+R[1][0]*R[1][0]));
 
   QC = tasReflectionToQC(qe,UB);
   if(QC == NULL){
@@ -370,6 +433,15 @@ int calcTasQAngles(MATRIX UB, MATRIX planeNormal, int ss,  tasQEPosition qe,
   theta = calcTheta(qe.ki, qe.kf,angles->sample_two_theta);
   
   angles->a3 = om + theta;
+  /*
+    put a3 into -180, 180 properly. We cal always turn by 180 because the
+    scattering geometry is symmetric in this respect. It is like looking at
+    the scattering plane from the other side
+  */
+  angles->a3 -= 180.;
+  if(angles->a3 < -180.){
+    angles->a3 += 360.;
+  }
 
   killVector(QC);
   mat_free(R);
@@ -395,9 +467,10 @@ int calcTasQH(MATRIX UB, tasAngles angles, ptasQEPosition qe){
     Thereby take into account the physicists magic fudge
     2PI factor
   */
-  q = sqrt(qe->ki*qe->ki + qe->kf*qe->kf - 2.*qe->ki*qe->kf*Cosd(angles.sample_two_theta));
+  q = sqrt(qe->ki*qe->ki + qe->kf*qe->kf - 
-  q /= 2. * PI;
+	   2.*qe->ki*qe->kf*Cosd(angles.sample_two_theta));
   qe->qm = q;
+  q /= 2. * PI;
 
   for(i = 0; i < 3; i++){
     QV[i][0] *= q;
@@ -431,14 +504,14 @@ int calcAllTasAngles(ptasMachine machine, tasQEPosition qe,
     return status;
   }
 
-  status = calcTasQAngles(machine->UB, machine->planeNormal,
+  status = maCalcTwoTheta(machine->analyzer,qe.kf,&
-			  machine->ss_sample, qe,angles);
+			  angles->analyzer_two_theta);
   if(status != 1){
     return status;
   }
 
-  status = maCalcTwoTheta(machine->analyzer,qe.kf,&
+  status = calcTasQAngles(machine->UB, machine->planeNormal,
-			  angles->analyzer_two_theta);
+			  machine->ss_sample, qe,angles);
   if(status != 1){
     return status;
   }
@@ -498,7 +571,6 @@ int calcTasPowderPosition(ptasMachine machine, tasAngles angles,
 
   qe->qm = sqrt(qe->ki*qe->ki + qe->kf*qe->kf - 
 		2.*qe->ki*qe->kf*Cosd(angles.sample_two_theta));
-
   return 1;
 }
 /*====================== Logic implementation =========================*/
@@ -582,6 +654,3 @@ double getTasPar(tasQEPosition qe, int tasVar){
     assert(0);
   }
 }
- 
-
-

tasublib.h

@@ -17,6 +17,7 @@
 #define UBNOMEMORY  -702
 #define TRIANGLENOTCLOSED  -703
 #define BADRMATRIX         -704
+#define BADUBORQ           -705
 /*========================== defines for tasMode ====================*/
 #define KICONST 1
 #define KFCONST 2

trigd.c

@@ -53,6 +53,16 @@ extern double Atand (double x)
   return (data);
 }
 /*******************************************************************************
+* Atan of angle in degrees.
+*******************************************************************************/
+extern double Atan2d (double x, double y)
+{
+  double data;
+
+  data = (atan2(x,y)/DEGREE_RAD);
+  return (data);
+}
+/*******************************************************************************
 * Atan2 of angle in degrees.
 *******************************************************************************/
 extern double Atand2 (double x)

trigd.h

@@ -14,4 +14,5 @@
   double Atand2 (double x);
   double Acosd (double x);
   double Asind (double x);
+  double Atan2d(double x, double y);
 #endif