Changeset ad6485

Timestamp:

Sep 30, 2016, 3:51:12 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ParseParticles_split_forward_backward_Actions

Children:

89c71f

Parents:

097535

git-author:

Frederik Heber <heber@…> (09/20/16 11:06:47)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:12)

Message:

FIX: ASSERTs in SamplingGrid did not take numerical rounding into account.

File:

• src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) (6 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -55 +55 @@
 #include "LinearAlgebra/Vector.hpp"
 
+#define MYSAMPLINGGRIDEPSILON (1e2*std::numeric_limits<double>::epsilon())
+
 // static instances
 const double SamplingGrid::zeroOffset[NDIM] = { 0., 0., 0. };
@@ -313 +315 @@
   for (size_t index=0;index<NDIM;++index) {
     begin_window[index] = getNearestLowerGridPoint(_begin_window[index], index);
-    ASSERT( begin_window[index] >= begin[index],
+    ASSERT( (begin_window[index] - begin[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::setWindowSize() - window starts earlier than domain on "
         +toString(index)+"th component.");
     end_window[index] = getNearestHigherGridPoint(_end_window[index], index);
-    ASSERT( end_window[index] <= end[index],
+    ASSERT( (end_window[index] - end[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::setWindowSize() - window ends later than domain on "
         +toString(index)+"th component.");
@@ -350 +352 @@
   for(size_t index=0;index < NDIM; ++index) {
     // check that we truly have to extend the window
-    ASSERT ( begin_window[index] >= _begin_window[index],
+    ASSERT ( (begin_window[index] - _begin_window[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::extendWindow() - component "+toString(index)+
         " of window start is greater than old value.");
-    ASSERT ( end_window[index] <= _end_window[index],
+    ASSERT ( (end_window[index] - _end_window[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::extendWindow() - component "+toString(index)+
         " of window end is less than old value.");
 
     // check that we are still less than domain
-    ASSERT ( _begin_window[index] >= begin[index],
+    ASSERT ( (_begin_window[index] - begin[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::extendWindow() - component "+toString(index)+
         " of window start is less than domain start.");
-    ASSERT ( _end_window[index] <= end[index],
+    ASSERT ( (_end_window[index] - end[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::extendWindow() - component "+toString(index)+
         " of window end is greater than domain end.");
@@ -388 +390 @@
   for(size_t index=0;index < NDIM; ++index) {
     // check that we truly have to shrink the window
-    ASSERT ( begin_window[index] <= _begin_window[index],
+    ASSERT ( (begin_window[index] - _begin_window[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::shrinkWindow() - component "+toString(index)+
         " of window start is less than old value.");
-    ASSERT ( end_window[index] >= _end_window[index],
+    ASSERT ( (end_window[index] - _end_window[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::shrinkWindow() - component "+toString(index)+
         " of window end is greater than old value.");
 
     // check that we are still less than domain
-    ASSERT ( _begin_window[index] >= begin[index],
+    ASSERT ( (_begin_window[index] - begin[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::shrinkWindow() - component "+toString(index)+
         " of window start is less than domain start.");
-    ASSERT ( _end_window[index] <= end[index],
+    ASSERT ( (_end_window[index] - end[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::shrinkWindow() - component "+toString(index)+
         " of window end is greater than domain end.");
@@ -485 +487 @@
     }
     // total is used as safe-guard against loss due to discrete conversion
-    ASSERT( (_wend[index] - _wbegin[index]) == _wlength[index],
+    ASSERT( fabs(_wend[index] - _wbegin[index] - _wlength[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::getDiscreteWindowCopyIndices() - end - begin is not equal to length for "
         +toString(index)+"th component.");
@@ -573 +575 @@
 #ifndef NDEBUG
   for(size_t index=0;index<NDIM;++index) {
-    ASSERT( smaller_wbegin[index] >= larger_wbegin[index],
+    ASSERT( (smaller_wbegin[index] - larger_wbegin[index]) > -MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::addWindowOntoWindow() - given smaller window starts earlier than larger window in component "
         +toString(index)+".");
-    ASSERT( smaller_wend[index] <= larger_wend[index],
+    ASSERT( (smaller_wend[index] - larger_wend[index]) < MYSAMPLINGGRIDEPSILON,
         "SamplingGrid::addWindowOntoWindow() - given smaller window ends later than larger window in component "
         +toString(index)+".");