Added MMTK database entries and harmonized when needed the mass values with the MDANSE ones

MDANSE/Data/Atoms/histidine

+name = 'histidine_deltah_calpha'
+symbol = 'C'
+mass = 137.141527
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.618529*fm
+b_incoherent = 184.952000*fm
+b_coherent_deut = 29.498125*fm
+b_incoherent_deut = 36.587000*fm

MDANSE/Data/Atoms/histidine_deltah

+name = 'histidine_deltah_calpha'
+symbol = 'C'
+mass = 137.141527
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.618529*fm
+b_incoherent = 184.952000*fm
+b_coherent_deut = 29.498125*fm
+b_incoherent_deut = 36.587000*fm

MDANSE/Data/Atoms/histidine_epsilonh

+name = 'histidine_epsilonh_calpha'
+symbol = 'C'
+mass = 137.141527
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.618529*fm
+b_incoherent = 184.952000*fm
+b_coherent_deut = 29.498125*fm
+b_incoherent_deut = 36.587000*fm

MDANSE/Data/Atoms/histidine_plus

+name = 'histidine_plus_calpha'
+symbol = 'C'
+mass = 138.149503
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.890232*fm
+b_incoherent = 210.169000*fm
+b_coherent_deut = 30.243704*fm
+b_incoherent_deut = 40.609000*fm

MDANSE/Data/Atoms/isoleucine

+name = 'isoleucine_calpha'
+symbol = 'C'
+mass = 113.159985
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 23.223035*fm
+b_incoherent = 281.338000*fm
+b_coherent_deut = 29.585951*fm
+b_incoherent_deut = 48.193000*fm

MDANSE/Data/Atoms/leucine

+name = 'leucine_calpha'
+symbol = 'C'
+mass = 113.159985
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 23.223035*fm
+b_incoherent = 281.338000*fm
+b_coherent_deut = 29.585951*fm
+b_incoherent_deut = 48.193000*fm

MDANSE/Data/Atoms/lysine

+name = 'lysine_calpha'
+symbol = 'C'
+mass = 129.182660
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.569308*fm
+b_incoherent = 334.013000*fm
+b_coherent_deut = 32.417635*fm
+b_incoherent_deut = 58.478000*fm

MDANSE/Data/Atoms/methionine

+name = 'methionine_calpha'
+symbol = 'C'
+mass = 131.197384
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 21.799740*fm
+b_incoherent = 230.807000*fm
+b_coherent_deut = 27.388929*fm
+b_incoherent_deut = 40.052000*fm

MDANSE/Data/Atoms/nh2

+name = 'NH2'
+symbol = 'N'
+mass = 16.022675
+color = 'blue'
+vdW_radius = 0.155000
+
+import numpy
+b_coherent = (9.300 + 2*(-3.741))*fm
+b_incoherent = numpy.sqrt(2.241**2 + 2*25.217**2)*fm
+b_coherent_deut = (9.300 + 2*6.674)*fm
+b_incoherent_deut = numpy.sqrt(2.241**2 + 2*4.022**2)*fm
+del numpy

MDANSE/Data/Atoms/nh3

+name = 'NH3'
+symbol = 'N'
+mass = 17.030651
+color = 'blue'
+vdW_radius = 0.155000
+
+import numpy
+b_coherent = (9.300 + 3*(-3.741))*fm
+b_incoherent = numpy.sqrt(2.241**2 + 3*25.217**2)*fm
+b_coherent_deut = (9.300 + 3*6.674)*fm
+b_incoherent_deut = numpy.sqrt(2.241**2 + 3*4.022**2)*fm
+del numpy

MDANSE/Data/Atoms/o

@@ -2,4 +2,4 @@ name = 'oxygen'
 
 symbol = 'O'
 
-mass = 15.9994
+mass = [(15.99491463, 99.762), (16.9991312, 0.038), (17.9991603, 0.200)]

MDANSE/Data/Atoms/phenylalanine

+name = 'phenylalanine_calpha'
+symbol = 'C'
+mass = 147.177144
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 25.375320*fm
+b_incoherent = 231.759000*fm
+b_coherent_deut = 30.312236*fm
+b_incoherent_deut = 41.004000*fm

MDANSE/Data/Atoms/proline

+name = 'proline_calpha'
+symbol = 'C'
+mass = 97.117044
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 20.955503*fm
+b_incoherent = 180.185000*fm
+b_coherent_deut = 25.553150*fm
+b_incoherent_deut = 31.820000*fm

MDANSE/Data/Atoms/s

@@ -2,4 +2,5 @@ name = 'sulfur'
 
 symbol = 'S'
 
-mass = 32.065
+mass = [(31.97207070, 95.02), (32.97145843, 0.75),
+	    (33.96786665,  4.21), (35.9670806, 0.02)]

MDANSE/Data/Atoms/serine

+name = 'serine_calpha'
+symbol = 'C'
+mass = 87.078323
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 18.879861*fm
+b_incoherent = 129.181000*fm
+b_coherent_deut = 22.565131*fm
+b_incoherent_deut = 23.206000*fm

MDANSE/Data/Atoms/threonine

+name = 'threonine_calpha'
+symbol = 'C'
+mass = 101.105312
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 20.703508*fm
+b_incoherent = 179.900000*fm
+b_coherent_deut = 25.346905*fm
+b_incoherent_deut = 31.535000*fm

MDANSE/Data/Atoms/tryptophan

+name = 'tryptophan_calpha'
+symbol = 'C'
+mass = 186.213917
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 28.857993*fm
+b_incoherent = 259.787000*fm
+b_coherent_deut = 33.738046*fm
+b_incoherent_deut = 47.837000*fm

MDANSE/Data/Atoms/tyrosine

+name = 'tyrosine_calpha'
+symbol = 'C'
+mass = 163.176449
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 26.030845*fm
+b_incoherent = 231.759000*fm
+b_coherent_deut = 30.863079*fm
+b_incoherent_deut = 41.004000*fm

MDANSE/Data/Atoms/valine

+name = 'valine_calpha'
+symbol = 'C'
+mass = 99.132996
+color = 'black'
+vdW_radius = 0.17
+
+b_coherent = 21.613035*fm
+b_incoherent = 230.619000*fm
+b_coherent_deut = 27.240559*fm
+b_incoherent_deut = 39.864000*fm

MDANSE/Data/Atoms/zn

@@ -2,4 +2,5 @@ name = 'zinc'
 
 symbol = 'Zn'
 
-mass = 65.39
+mass = [(63.9291448, 48.6), (65.9260347, 27.9),
+        (66.9271291, 4.1), (67.9248459, 18.8), (69.925325, 0.6)]