update tests with new bondfactor

aoterodelaroza · Mar 30, 2024 · 63cc412 · 63cc412
1 parent 43c80f8
commit 63cc412
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diff --git a/tests/006_write/ref/006_write_obj.obj b/tests/006_write/ref/006_write_obj.obj
diff --git a/tests/006_write/ref/007_write_ply.ply b/tests/006_write/ref/007_write_ply.ply
diff --git a/tests/006_write/ref/008_write_off.off b/tests/006_write/ref/008_write_off.off
diff --git a/tests/007_xtaltools/ref/023_coord.cro b/tests/007_xtaltools/ref/023_coord.cro
@@ -1,11 +1,11 @@
 * COORD: calculation of coordination numbers
 + Atomic radii for all species
-# Atoms i and j are coordinated if distance(i,j) <= fac*(radi+radj), fac = 1.40 
+# Atoms i and j are coordinated if distance(i,j) <= fac*(radi+radj), fac = 1.30 
 # spc  Z   name    rad  
-   1   6     C     1.38 
-   2   8     O     1.25 
+   1   6     C     1.42 
+   2   8     O     1.19 
    3   7     N     1.34 
-   4   1     H     0.59 
+   4   1     H     0.60 
 
 + Pair coordination numbers (per non-equivalent atom in the cell)
 # id = non-equivalent atom ID. mult = multiplicity. rest = atomic species (by name).

diff --git a/tests/007_xtaltools/ref/024_coord_opts.cro b/tests/007_xtaltools/ref/024_coord_opts.cro
@@ -125,10 +125,10 @@
 + Atomic radii for all species
 # Atoms i and j are coordinated if distance(i,j) <= fac*(radi+radj), fac = 1.99 
 # spc  Z   name    rad  
-   1   6     C     1.38 
-   2   8     O     1.25 
+   1   6     C     1.42 
+   2   8     O     1.19 
    3   7     N     1.34 
-   4   1     H     0.59 
+   4   1     H     0.60 
 
 + Pair coordination numbers (per non-equivalent atom in the cell)
 # id = non-equivalent atom ID. mult = multiplicity. rest = atomic species (by name).