Differences

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--- atomic_weight [2024/09/17 10:27] – [Macro to generate Atomic Weight from Atomic Symbol] iangie
+++ atomic_weight [2024/09/17 10:38] (current) – [Application Example: Generating Molecular Weight, and "cell_Z" the number of molecules in Unit Cell] iangie
@@ Line 9: / Line 9: @@
 This macro has been tested working in v6 and v7.
+==== The macro ====
+=== Atomic_Number ===
+<code topas>
+macro AW {Atomic_Weight}
+macro Atomic_Weight(Atom) {
+#if
+ (Atom == "H")	1.00794   	#elseif
+ (Atom == "He")	4.002602  	#elseif
+ (Atom == "Li")	6.941     	#elseif
+ (Atom == "Be")	9.012182  	#elseif
+ (Atom == "B")	10.811    	#elseif
+ (Atom == "C")	12.0107   	#elseif
+ (Atom == "N")	14.0067   	#elseif
+ (Atom == "O")	15.9994   	#elseif
+ (Atom == "F")	18.9984032	#elseif
+ (Atom == "Ne")	20.1797   	#elseif
+ (Atom == "Na")	22.989770 	#elseif
+ (Atom == "Mg")	24.3050   	#elseif
+ (Atom == "Al")	26.981538 	#elseif
+ (Atom == "Si")	28.0855   	#elseif
+ (Atom == "P")	30.973761 	#elseif
+ (Atom == "S")	32.065    	#elseif
+ (Atom == "Cl")	35.453    	#elseif
+ (Atom == "Ar")	39.948    	#elseif
+ (Atom == "K")	39.0983   	#elseif
+ (Atom == "Ca")	40.078    	#elseif
+ (Atom == "Sc")	44.955910 	#elseif
+ (Atom == "Ti")	47.867    	#elseif
+ (Atom == "V")	50.9415   	#elseif
+ (Atom == "Cr")	51.9961   	#elseif
+ (Atom == "Mn")	54.938049 	#elseif
+ (Atom == "Fe")	55.845    	#elseif
+ (Atom == "Co")	58.933200 	#elseif
+ (Atom == "Ni")	58.6934   	#elseif
+ (Atom == "Cu")	63.546    	#elseif
+ (Atom == "Zn")	65.409    	#elseif
+ (Atom == "Ga")	69.723    	#elseif
+ (Atom == "Ge")	72.64     	#elseif
+ (Atom == "As")	74.92160  	#elseif
+ (Atom == "Se")	78.96     	#elseif
+ (Atom == "Br")	79.904    	#elseif
+ (Atom == "Kr")	83.798    	#elseif
+ (Atom == "Rb")	85.4678   	#elseif
+ (Atom == "Sr")	87.62     	#elseif
+ (Atom == "Y")	88.90585  	#elseif
+ (Atom == "Zr")	91.224    	#elseif
+ (Atom == "Nb")	92.90638  	#elseif
+ (Atom == "Mo")	95.94     	#elseif
+ (Atom == "Tc")	98    		#elseif
+ (Atom == "Ru")	101.07    	#elseif
+ (Atom == "Rh")	102.90550 	#elseif
+ (Atom == "Pd")	106.42    	#elseif
+ (Atom == "Ag")	107.8682  	#elseif
+ (Atom == "Cd")	112.411   	#elseif
+ (Atom == "In")	114.818   	#elseif
+ (Atom == "Sn")	118.710   	#elseif
+ (Atom == "Sb")	121.760   	#elseif
+ (Atom == "Te")	127.60    	#elseif
+ (Atom == "I")	126.90447 	#elseif
+ (Atom == "Xe")	131.293   	#elseif
+ (Atom == "Cs")	132.90545 	#elseif
+ (Atom == "Ba")	137.327   	#elseif
+ (Atom == "La")	138.9055  	#elseif
+ (Atom == "Ce")	140.116   	#elseif
+ (Atom == "Pr")	140.90765 	#elseif
+ (Atom == "Nd")	144.24    	#elseif
+ (Atom == "Pm")	145    		#elseif
+ (Atom == "Sm")	150.36    	#elseif
+ (Atom == "Eu")	151.964   	#elseif
+ (Atom == "Gd")	157.25    	#elseif
+ (Atom == "Tb")	158.92534 	#elseif
+ (Atom == "Dy")	162.500   	#elseif
+ (Atom == "Ho")	164.93032 	#elseif
+ (Atom == "Er")	167.259   	#elseif
+ (Atom == "Tm")	168.93421 	#elseif
+ (Atom == "Yb")	173.04    	#elseif
+ (Atom == "Lu")	174.967   	#elseif
+ (Atom == "Hf")	178.49    	#elseif
+ (Atom == "Ta")	180.9479  	#elseif
+ (Atom == "W")	183.84    	#elseif
+ (Atom == "Re")	186.207    	#elseif
+ (Atom == "Os")	190.23     	#elseif
+ (Atom == "Ir")	192.217     	#elseif
+ (Atom == "Pt")	195.078     	#elseif
+ (Atom == "Au")	196.96655   	#elseif
+ (Atom == "Hg")	200.59    	#elseif
+ (Atom == "Tl")	204.3833    	#elseif
+ (Atom == "Pb")	207.2    	#elseif
+ (Atom == "Bi")	208.98038   	#elseif
+ (Atom == "Po")	209   		#elseif
+ (Atom == "At")	210   		#elseif
+ (Atom == "Rn")	222   		#elseif
+ (Atom == "Fr")	223   		#elseif
+ (Atom == "Ra")	226   		#elseif
+ (Atom == "Ac")	227   		#elseif
+ (Atom == "Th")	232.0381    	#elseif
+ (Atom == "Pa")	231.03588   	#elseif
+ (Atom == "U")	238.02891   	#elseif
+ (Atom == "Np")	237   		#elseif
+ (Atom == "Pu")	244   		#elseif
+ (Atom == "Am")	243   		#elseif
+ (Atom == "Cm")	247   		#elseif
+ (Atom == "Bk")	247   		#elseif
+ (Atom == "Cf")	251   		#elseif
+ (Atom == "Es")	252   		#elseif
+ (Atom == "Fm")	257   		#elseif
+ (Atom == "Md")	258   		#elseif
+ (Atom == "No")	259   		#elseif
+ (Atom == "Lr")	262   		#elseif
+ (Atom == "Rf")	261   		#elseif
+ (Atom == "Db")	262   		#elseif
+ (Atom == "Sg")	266   		#elseif
+ (Atom == "Bh")	264   		#elseif
+ (Atom == "Hs")	277   		#elseif
+ (Atom == "Mt")	268   		#elseif
+ (Atom == "Ds")	281   		#elseif
+ (Atom == "Rg")	272   		#elseif
+ (Atom == "Cn")	285   		#elseif
+ (Atom == "Nh")	286   		#elseif
+ (Atom == "Fl")	289   		#elseif
+ (Atom == "Mc")	289   		#elseif
+ (Atom == "Lv")	293   		#elseif
+ (Atom == "Ts")	294   		#elseif
+ (Atom == "Og")	294   		#endif
+}
+</code>
+==== Application Example: Generating Molecular Weight, and "cell_Z" the number of molecules in Unit Cell ====
+This macro has been useful to me for checking "cell_Z" in pharmaceutical or organic crystals. For simplify, below application example is for an inorganic crystalline phase corundum.inp
+<code topas>
+RAW(corundum)
+   CuKa5(0.001)
+   Radius(173)
+   LP_Factor(26.6)
+   Full_Axial_Model(12, 15, 12, 4.6, 4.6)
+   Slit_Width(0.3)
+   Divergence(1)
+   Absorption(@, 26)
+   ZE(@, 0.0)
+   One_on_X(@, 0)
+   bkg  @ 0 0 0 0 0 0
+   STR(R_-3_C)
+      phase_name "Corundum Al2O3"
+      Trigonal(@ 4.7592, @ 12.992)
+      site Al    x   0        y 0       z @ 0.35228  occ Al   1   beq @ 0.32
+      site O     x @ 0.3064   y 0       z   0.25     occ O    1   beq @ 0.33
+      scale @  0.0001
+      CS_L(@, 100)
+      Strain_L(@, 0.0100)
+      view_structure
+      r_bragg 0
+      local mol_wgt = 2 * AW("Al") + 3 * AW("O");: 101.961276 'User types in this equation from the known molecular formula.
+      local cell_Z = Round(Get(cell_mass)/mol_wgt);:6 ' The number of molecules in unit cell is automatically updated after refinement.
+</code>
+If any user in our open TOPAS community has suggestion or idea, or bug report on these macros, please kindly let me know and I am happy to learn from you: [[tony.wang@qut.edu.au]]