Changeset 355

Timestamp:

Aug 25, 2011 12:14:25 PM (12 years ago)

Author:

vondreele

Message:

done with peak fitting

Location:

trunk

Files:

• GSASIIpwd.py (modified) (3 diffs)
• fsource/pypowder.for (modified) (1 diff)

trunk/GSASIIpwd.py

@@ -1064 +1064 @@
     global parmDict2
     parmDict2 = {
-        'pos0':5.7,'int0':1000.0,'sig0':0.5,'gam0':1.0,
-        'U':2.,'V':-2.,'W':5.,'X':1.0,'Y':2.,'SH/L':0.01,
+        'pos0':5.7,'int0':1000.0,'sig0':0.5,'gam0':0.5,
+        'U':2.,'V':-2.,'W':5.,'X':0.5,'Y':0.5,'SH/L':0.02,
         'Back0':5.,'Back1':-0.02,'Back2':.004,
-        'Lam1':1.540500,'Lam2':1.544300,'I(L2)/I(L1)':0.5,
+#        'Lam1':1.540500,'Lam2':1.544300,'I(L2)/I(L1)':0.5,
         }
     global varyList
@@ -1100 +1100 @@
     hplot.plot(xdata,(y1-y0)/delt,'r+')
     
-    
+def test3(name,delt):
+    if NeedTestData: TestData()
+    names = ['pos','sig','gam','shl']
+    idx = names.index(name)
+    myDict = {'pos':parmDict2['pos0'],'sig':parmDict2['sig0'],'gam':parmDict2['gam0'],'shl':parmDict2['SH/L']}
+    xdata = np.linspace(5.6,5.8,800)
+    dx = xdata[1]-xdata[0]
+    hplot = plotter.add('derivatives test for '+name).gca()
+    hplot.plot(xdata,100.*dx*getdFCJVoigt3(myDict['pos'],myDict['sig'],myDict['gam'],myDict['shl'],xdata)[idx+1])
+    y0 = getFCJVoigt3(myDict['pos'],myDict['sig'],myDict['gam'],myDict['shl'],xdata)
+    myDict[name] += delt
+    y1 = getFCJVoigt3(myDict['pos'],myDict['sig'],myDict['gam'],myDict['shl'],xdata)
+    hplot.plot(xdata,(y1-y0)/delt,'r+')
 
 if __name__ == '__main__':
@@ -1107 +1119 @@
     plotter = plot.PlotNotebook()
 #    test0()
-    for name in ['int0','pos0','sig0','gam0','U','V','W','X','Y','SH/L','I(L2)/I(L1)']:
-        test2(name,.001)
+#    for name in ['int0','pos0','sig0','gam0','U','V','W','X','Y','SH/L','I(L2)/I(L1)']:
+    for name,shft in [['int0',0.1],['pos0',0.0001],['sig0',0.01],['gam0',0.00001],
+        ['U',0.1],['V',0.01],['W',0.01],['X',0.0001],['Y',0.0001],['SH/L',0.00005]]:
+        test2(name,shft)
+    for name,shft in [['pos',0.0001],['sig',0.01],['gam',0.0001],['shl',0.00005]]:
+        test3(name,shft)
     print "OK"
     plotter.StartEventLoop()

trunk/fsource/pypowder.for

@@ -62 +62 @@
       END
 
+      SUBROUTINE PYPSVFCJO(NPTS,DTT,TTHETA,SIG,GAM,SPH,PRFUNC)
+C DTT in degrees
+C TTHETA in degrees
+C SPH is S/L + H/L
+C RETURNS FUNCTION ONLY
+Cf2py intent(in) NPTS
+Cf2py intent(in) DTT
+cf2py depend(NPTS) DTT
+Cf2py intent(in) TTHETA
+Cf2py intent(in) SIG
+Cf2py intent(in) GAM
+Cf2py intent(in) SPH
+Cf2py intent(out) PRFUNC
+Cf2py depend(NPTS) PRFUNC
+
+      REAL*4 DTT(0:NPTS-1),PRFUNC(0:NPTS-1)
+      FW = (2.355*SQRT(SIG)+GAM)/100.0
+      FMIN = 10.0*(-FW-SPH*COSD(TTHETA))
+      FMAX = 15.0*FW
+      DO I=0,NPTS-1
+        CALL PSVFCJO(DTT(I)*100.,TTHETA*100.,SIG,GAM,SPH/2.0,SPH/2.0,
+     1    PRFUNC(I),DPRDT,SIGPART,GAMPART,SLPART,HLPART)
+      END DO
+      RETURN
+      END
+
+      SUBROUTINE PYDPSVFCJO(NPTS,DTT,TTHETA,SIG,GAM,SHL,PRFUNC,
+     1  DPRDT,SIGPART,GAMPART,SLPART)
+C DTT in degrees
+C TTHETA in degrees
+C SPH is S/L + H/L
+C RETURNS FUNCTION & DERIVATIVES
+Cf2py intent(in) NPTS
+Cf2py intent(in) DTT
+cf2py depend(NPTS) DTT
+Cf2py intent(in) TTHETA
+Cf2py intent(in) SIG
+Cf2py intent(in) GAM
+Cf2py intent(in) SHL
+Cf2py intent(out) PRFUNC
+Cf2py depend(NPTS) PRFUNC
+Cf2py intent(out) DPRDT
+Cf2py depend(NPTS) DPRDT
+Cf2py intent(out) SIGPART
+Cf2py depend(NPTS) SIGPART
+Cf2py intent(out) GAMPART
+Cf2py depend(NPTS) GAMPART
+Cf2py intent(out) SLPART
+Cf2py depend(NPTS) SLPART
+
+      REAL*4 DTT(0:NPTS-1),DPRDT(0:NPTS-1),SIGPART(0:NPTS-1),
+     1  GAMPART(0:NPTS-1),SLPART(0:NPTS-1),PRFUNC(0:NPTS-1)
+      FW = (2.355*SQRT(SIG)+GAM)/100.0
+      FMIN = 10.0*(-FW-SPH*COSD(TTHETA))
+      FMAX = 15.0*FW
+      DO I=0,NPTS-1
+        CALL PSVFCJO(DTT(I)*100.,TTHETA*100.,SIG,GAM,SHL/2.,SHL/2.,
+     1    PRFUNC(I),DPRDT(I),SIGPART(I),GAMPART(I),SPART,HPART)
+          SLPART(I) = SPART
+        DPRDT(I) = DPRDT(I)*100.
+      END DO
+      RETURN
+      END
+