Added more example complex and edited example_*.py

Author: rangsimanketkaew

example-input/Multiple-metals.xyz

@@ -0,0 +1,41 @@
+27
+
+ Pd                -4.00534221    0.02615609   -0.20809414
+ H                 -5.05474766   -1.05664770   -0.68042945
+ H                 -4.36178662   -0.85416912    1.05692269
+ H                 -3.75669600    0.91454153    1.07657423
+ H                 -5.24520009    0.99956909   -0.31656896
+ H                 -2.91841654    1.10574261   -0.59697663
+ H                 -2.76092144   -0.94738589   -0.20495554
+ H                 -3.93877425    0.02161747   -1.78771818
+ Ru                 1.56871313    0.38020477   -2.64594231
+ H                  3.10932671    0.37506162   -2.64567912
+ H                  1.57009275    1.91998756   -2.64835716
+ H                  1.57018304    0.38427253   -1.10591921
+ H                  0.02827773    0.37785998   -2.64523251
+ H                  1.56648653   -1.15979944   -2.64428264
+ H                  1.57027982    0.38262840   -4.18631770
+ C                 -0.45087404   -3.79499875    1.36146977
+ C                  0.95060479   -3.79511234    1.36091358
+ C                  1.65136951   -2.58148375    1.36023188
+ C                  0.95068637   -1.36762962    1.35441800
+ C                 -0.45077718   -1.36757967    1.35815639
+ C                 -1.15143779   -2.58134794    1.35987893
+ H                 -0.98582299   -4.72134078    1.36303463
+ H                  1.48563048   -4.72158844    1.36125878
+ H                  2.72133629   -2.58140897    1.35205743
+ H                  1.48559808   -0.44087339    1.34742874
+ Fe      2.298354    5.161785    7.971898
+ O       1.747515    6.960963    7.932784
+ O       1.885657    4.804777    6.183726
+ N       2.812425    3.266553    8.131637
+ N       0.539005    4.482809    8.460004
+ N       2.886404    5.392925    9.848966
+ N       4.094380    5.807257    7.588689
+ H                 -0.98571912   -0.44068814    1.35084224
+ H                 -2.22139152   -2.58099596    1.35994962
+
+
+
+
+

example-py/example_2.py

@@ -5,7 +5,7 @@
 #############
 
 # Open and read input file
-file = r"C:\Users\Nutt\Desktop\OctaDist-TestFile\Fe\Multiple-metals.xyz"
+file = r"../example-input/Multiple-metals.xyz"
 
 # Extract atomic labels and coordinates of octahedral structure from metal complex
 atom, coor = coord.extract_octa(file)

example-py/example_3.py

@@ -5,7 +5,7 @@
 #############
 
 # Open and read input file
-file = r"C:\Users\Nutt\Desktop\OctaDist-TestFile\Fe\Multiple-metals.xyz"
+file = r"../example-input/Multiple-metals.xyz"
 
 # If complex contains metal center more than one, you can specify the index of metal of interest.
 # For example, this complex contains three metal atoms: Fe, Ru, and Rd. I add second argument "2"

example-py/example_4.py

@@ -5,7 +5,7 @@
 #############
 
 # Open and read input file
-file = r"C:\Users\Nutt\Desktop\OctaDist-TestFile\Fe\Multiple-metals.xyz"
+file = r"../example-input/Multiple-metals.xyz"
 
 # Graphical display for octahedral complex
 full_atom, full_coor = coord.get_coord(file)