Extend hardcoded T-matrix similarity tolerance.

Also some cython functions->properties.


Former-commit-id: 4a0605b1cf8b857c681f194a475ff3f10e7dfe71

TODO.md

@@ -26,6 +26,9 @@ TODO list before public release
 - Remove legacy code.
 - Split qpms_c.pyx.
 - Reduce compiler warnings.
+- Python exceptions instead of hard crashes in the C library where possible.
+- Scatsystem init sometimes fail due to rounding errors and hardcoded absolute tolerance 
+  in the qpms_tmatrix_isclose() call.
 - Prefix all identifiers. Maybe think about a different prefix than qpms?
 - Consistent indentation and style overall.
 - Rewrite the parallelized translation matrix, mode problem matrix generators

qpms/qpms_c.pyx

@@ -358,7 +358,8 @@ cdef class ScatteringSystem:
     def __dealloc__(self):
         qpms_scatsys_free(self.s)
 
-    def particles_tmi(self):
+    property particles_tmi:
+      def __get__(self):
         r = list()
         cdef qpms_ss_pi_t pi
         for pi in range(self.s[0].p_count):
@@ -470,7 +471,8 @@ cdef class ScatteringSystem:
                 self.s, iri, k, J)
         return target
     
-    def fullvec_psizes(self):
+    property fullvec_psizes:
+      def __get__(self):
         cdef np.ndarray[int32_t, ndim=1] ar = np.empty((self.s[0].p_count,), dtype=np.int32)
         cdef int32_t[::1] ar_view = ar
         for pi in range(self.s[0].p_count):
@@ -478,7 +480,8 @@ cdef class ScatteringSystem:
         return ar
 
 
-    def fullvec_poffsets(self):
+    property fullvec_poffsets:
+      def __get__(self):
         cdef np.ndarray[intptr_t, ndim=1] ar = np.empty((self.s[0].p_count,), dtype=np.intp)
         cdef intptr_t[::1] ar_view = ar
         cdef intptr_t offset = 0
@@ -487,7 +490,8 @@ cdef class ScatteringSystem:
             offset += self.s[0].tm[self.s[0].p[pi].tmatrix_id].spec[0].n
         return ar
 
-    def positions(self):
+    property positions:
+      def __get__(self):
         cdef np.ndarray[np.double_t, ndim=2] ar = np.empty((self.s[0].p_count, 3), dtype=float)
         cdef np.double_t[:,::1] ar_view = ar
         for pi in range(self.s[0].p_count):

qpms/scatsystem.c

@@ -31,7 +31,7 @@
 
 #define SQ(x) ((x)*(x))
 #define QPMS_SCATSYS_LEN_RTOL 1e-13
-#define QPMS_SCATSYS_TMATRIX_ATOL 1e-14
+#define QPMS_SCATSYS_TMATRIX_ATOL 1e-12
 #define QPMS_SCATSYS_TMATRIX_RTOL 1e-12
 
 long qpms_scatsystem_nthreads_default = 4;