rc-foundry 0.1.1__py3-none-any.whl

rf3/scoring.py

@@ -0,0 +1,1787 @@
+# TODO: Many of these functions are unused; we will deprecate and delete
+# (They are holdovers from previous frameworks)
+
+import os
+
+script_dir = os.path.dirname(os.path.realpath(__file__)) + "/"
+
+##
+## lk and lk term
+# (LJ_RADIUS LJ_WDEPTH LK_DGFREE LK_LAMBDA LK_VOLUME)
+type2ljlk = {
+    "CNH2": (1.968297, 0.094638, 3.077030, 3.5000, 13.500000),
+    "COO": (1.916661, 0.141799, -3.332648, 3.5000, 14.653000),
+    "CH0": (2.011760, 0.062642, 1.409284, 3.5000, 8.998000),
+    "CH1": (2.011760, 0.062642, -3.538387, 3.5000, 10.686000),
+    "CH2": (2.011760, 0.062642, -1.854658, 3.5000, 18.331000),
+    "CH3": (2.011760, 0.062642, 7.292929, 3.5000, 25.855000),
+    "aroC": (2.016441, 0.068775, 1.797950, 3.5000, 16.704000),
+    "Ntrp": (1.802452, 0.161725, -8.413116, 3.5000, 9.522100),
+    "Nhis": (1.802452, 0.161725, -9.739606, 3.5000, 9.317700),
+    "NtrR": (1.802452, 0.161725, -5.158080, 3.5000, 9.779200),
+    "NH2O": (1.802452, 0.161725, -8.101638, 3.5000, 15.689000),
+    "Nlys": (1.802452, 0.161725, -20.864641, 3.5000, 16.514000),
+    "Narg": (1.802452, 0.161725, -8.968351, 3.5000, 15.717000),
+    "Npro": (1.802452, 0.161725, -0.984585, 3.5000, 3.718100),
+    "OH": (1.542743, 0.161947, -8.133520, 3.5000, 10.722000),
+    "OHY": (1.542743, 0.161947, -8.133520, 3.5000, 10.722000),
+    "ONH2": (1.548662, 0.182924, -6.591644, 3.5000, 10.102000),
+    "OOC": (1.492871, 0.099873, -9.239832, 3.5000, 9.995600),
+    "S": (1.975967, 0.455970, -1.707229, 3.5000, 17.640000),
+    "SH1": (1.975967, 0.455970, 3.291643, 3.5000, 23.240000),
+    "Nbb": (1.802452, 0.161725, -9.969494, 3.5000, 15.992000),
+    "CAbb": (2.011760, 0.062642, 2.533791, 3.5000, 12.137000),
+    "CObb": (1.916661, 0.141799, 3.104248, 3.5000, 13.221000),
+    "OCbb": (1.540580, 0.142417, -8.006829, 3.5000, 12.196000),
+    "Phos": (2.1500, 0.5850, -4.1000, 3.5000, 14.7000),
+    "Oet2": (1.5500, 0.1591, -5.8500, 3.5000, 10.8000),
+    "Oet3": (1.5500, 0.1591, -6.7000, 3.5000, 10.8000),
+    "HNbb": (0.901681, 0.005000, 0.0000, 3.5000, 0.0000),
+    "Hapo": (1.421272, 0.021808, 0.0000, 3.5000, 0.0000),
+    "Haro": (1.374914, 0.015909, 0.0000, 3.5000, 0.0000),
+    "Hpol": (0.901681, 0.005000, 0.0000, 3.5000, 0.0000),
+    "HS": (0.363887, 0.050836, 0.0000, 3.5000, 0.0000),
+    "genAl": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genAs": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genAu": (1.7, 0.1, 0.0000, 3.5000, 0.0000),
+    "genB": (1.9, 0.1, 0.0000, 3.5000, 0.0000),
+    "genBe": (1.5, 0.1, 0.0000, 3.5000, 0.0000),
+    "genBr": (2.1971, 0.1090, 2.7951, 3.5000, 19.6876),
+    "genC": (2.0067, 0.0689, 2.2256, 3.5000, 10.6860),  # params from CT
+    "genCa": (2.3, 0.1, 0.0000, 3.5000, 0.0000),
+    "genCl": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genCo": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genCr": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genCu": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genF": (1.6941, 0.0750, 1.6442, 3.5000, 12.2163),
+    "genFe": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genHg": (1.6, 0.1, 0.0000, 3.5000, 0.0000),
+    "genI": (2.3600, 0.1110, 3.1361, 3.5000, 22.0891),
+    "genIr": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genK": (2.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genLi": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genMg": (1.7, 0.1, 0.0000, 3.5000, 0.0000),
+    "genMn": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genMo": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genN": (1.7854, 0.1497, -6.3760, 3.5000, 9.5221),  # params from NG2
+    "genNi": (1.6, 0.1, 0.0000, 3.5000, 0.0000),
+    "genO": (1.5492, 0.1576, -3.5363, 3.5000, 10.7220),  # params for OG3
+    "genOs": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genP": (2.1290, 0.5838, -9.6272, 3.5000, 34.8000),  # params for PG5
+    "genPb": (2.0, 0.1, 0.0000, 3.5000, 0.0000),
+    "genPd": (1.6, 0.1, 0.0000, 3.5000, 0.0000),
+    "genPr": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genPt": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genRe": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genRh": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genRu": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genS": (1.9893, 0.3634, -2.3560, 3.5000, 17.6400),  # params for SG3
+    "genSb": (2.1, 0.1, 0.0000, 3.5000, 0.0000),
+    "genSe": (1.9, 0.1, 0.0000, 3.5000, 0.0000),
+    "genSi": (2.1, 0.1, 0.0000, 3.5000, 0.0000),
+    "genSn": (2.2, 0.1, 0.0000, 3.5000, 0.0000),
+    "genTb": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genTe": (2.1, 0.1, 0.0000, 3.5000, 0.0000),
+    "genU": (1.9, 0.1, 0.0000, 3.5000, 0.0000),
+    "genW": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genV": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genY": (1.8, 0.1, 0.0000, 3.5000, 0.0000),
+    "genZn": (1.4, 0.1, 0.0000, 3.5000, 0.0000),
+    "genATM": (0.0, 0.0, 0.0000, 3.5000, 0.0000),  # masked, no vdw
+}
+
+# cartbonded
+# with open(script_dir + "cartbonded.json", "r") as j:
+#     cartbonded_data_raw = json.loads(j.read())
+
+
+# hbond donor/acceptors
+class HbAtom:
+    NO = 0
+    DO = 1  # donor
+    AC = 2  # acceptor
+    DA = 3  # donor & acceptor
+    HP = 4  # polar H
+
+
+type2hb = {
+    "CNH2": HbAtom.NO,
+    "COO": HbAtom.NO,
+    "CH0": HbAtom.NO,
+    "CH1": HbAtom.NO,
+    "CH2": HbAtom.NO,
+    "CH3": HbAtom.NO,
+    "aroC": HbAtom.NO,
+    "Ntrp": HbAtom.DO,
+    "Nhis": HbAtom.AC,
+    "NtrR": HbAtom.DO,
+    "NH2O": HbAtom.DO,
+    "Nlys": HbAtom.DO,
+    "Narg": HbAtom.DO,
+    "Npro": HbAtom.NO,
+    "OH": HbAtom.DA,
+    "OHY": HbAtom.DA,
+    "ONH2": HbAtom.AC,
+    "OOC": HbAtom.AC,
+    "S": HbAtom.NO,
+    "SH1": HbAtom.NO,
+    "Nbb": HbAtom.DO,
+    "CAbb": HbAtom.NO,
+    "CObb": HbAtom.NO,
+    "OCbb": HbAtom.AC,
+    "HNbb": HbAtom.HP,
+    "Hapo": HbAtom.NO,
+    "Haro": HbAtom.NO,
+    "Hpol": HbAtom.HP,
+    "HS": HbAtom.HP,  # HP in rosetta(?)
+    "Phos": HbAtom.NO,
+    "Oet2": HbAtom.AC,
+    "Oet3": HbAtom.AC,
+    "genAl": HbAtom.NO,
+    "genAs": HbAtom.NO,
+    "genAu": HbAtom.NO,
+    "genB": HbAtom.NO,
+    "genBe": HbAtom.NO,
+    "genBr": HbAtom.NO,
+    "genC": HbAtom.NO,
+    "genCa": HbAtom.NO,
+    "genCl": HbAtom.NO,
+    "genCo": HbAtom.NO,
+    "genCr": HbAtom.NO,
+    "genCu": HbAtom.NO,
+    "genF": HbAtom.DA,
+    "genFe": HbAtom.NO,
+    "genHg": HbAtom.NO,
+    "genI": HbAtom.NO,
+    "genIr": HbAtom.NO,
+    "genK": HbAtom.NO,
+    "genLi": HbAtom.NO,
+    "genMg": HbAtom.NO,
+    "genMn": HbAtom.NO,
+    "genMo": HbAtom.NO,
+    "genN": HbAtom.DA,
+    "genNi": HbAtom.NO,
+    "genO": HbAtom.DA,
+    "genOs": HbAtom.NO,
+    "genP": HbAtom.NO,
+    "genPb": HbAtom.NO,
+    "genPd": HbAtom.NO,
+    "genPr": HbAtom.NO,
+    "genPt": HbAtom.NO,
+    "genRe": HbAtom.NO,
+    "genRh": HbAtom.NO,
+    "genRu": HbAtom.NO,
+    "genS": HbAtom.DA,
+    "genSb": HbAtom.NO,
+    "genSe": HbAtom.NO,
+    "genSi": HbAtom.NO,
+    "genSn": HbAtom.NO,
+    "genTb": HbAtom.NO,
+    "genTe": HbAtom.NO,
+    "genU": HbAtom.NO,
+    "genW": HbAtom.NO,
+    "genV": HbAtom.NO,
+    "genY": HbAtom.NO,
+    "genZn": HbAtom.NO,
+    "genATM": HbAtom.NO,  # masked
+}
+
+
+##
+## hbond term
+## TO DO: ADD DNA
+class HbDonType:
+    PBA = 0
+    IND = 1
+    IME = 2
+    GDE = 3
+    CXA = 4
+    AMO = 5
+    HXL = 6
+    AHX = 7
+    NTYPES = 8
+
+
+class HbAccType:
+    PBA = 0
+    CXA = 1
+    CXL = 2
+    HXL = 3
+    AHX = 4
+    IME = 5
+    NTYPES = 6
+
+
+class HbHybType:
+    SP2 = 0
+    SP3 = 1
+    RING = 2
+    NTYPES = 3
+
+
+type2dontype = {
+    "Nbb": HbDonType.PBA,
+    "Ntrp": HbDonType.IND,
+    "NtrR": HbDonType.GDE,
+    "Narg": HbDonType.GDE,
+    "NH2O": HbDonType.CXA,
+    "Nlys": HbDonType.AMO,
+    "OH": HbDonType.HXL,
+    "OHY": HbDonType.AHX,
+}
+
+type2acctype = {
+    "OCbb": HbAccType.PBA,
+    "ONH2": HbAccType.CXA,
+    "OOC": HbAccType.CXL,
+    "OH": HbAccType.HXL,
+    "OHY": HbAccType.AHX,
+    "Nhis": HbAccType.IME,
+}
+
+type2hybtype = {
+    "OCbb": HbHybType.SP2,
+    "ONH2": HbHybType.SP2,
+    "OOC": HbHybType.SP2,
+    "OHY": HbHybType.SP3,
+    "OH": HbHybType.SP3,
+    "Nhis": HbHybType.RING,
+}
+
+dontype2wt = {
+    HbDonType.PBA: 1.45,
+    HbDonType.IND: 1.15,
+    HbDonType.IME: 1.42,
+    HbDonType.GDE: 1.11,
+    HbDonType.CXA: 1.29,
+    HbDonType.AMO: 1.17,
+    HbDonType.HXL: 0.99,
+    HbDonType.AHX: 1.00,
+}
+
+acctype2wt = {
+    HbAccType.PBA: 1.19,
+    HbAccType.CXA: 1.21,
+    HbAccType.CXL: 1.10,
+    HbAccType.HXL: 1.15,
+    HbAccType.AHX: 1.15,
+    HbAccType.IME: 1.17,
+}
+
+
+class HbPolyType:
+    ahdist_aASN_dARG = 0
+    ahdist_aASN_dASN = 1
+    ahdist_aASN_dGLY = 2
+    ahdist_aASN_dHIS = 3
+    ahdist_aASN_dLYS = 4
+    ahdist_aASN_dSER = 5
+    ahdist_aASN_dTRP = 6
+    ahdist_aASN_dTYR = 7
+    ahdist_aASP_dARG = 8
+    ahdist_aASP_dASN = 9
+    ahdist_aASP_dGLY = 10
+    ahdist_aASP_dHIS = 11
+    ahdist_aASP_dLYS = 12
+    ahdist_aASP_dSER = 13
+    ahdist_aASP_dTRP = 14
+    ahdist_aASP_dTYR = 15
+    ahdist_aGLY_dARG = 16
+    ahdist_aGLY_dASN = 17
+    ahdist_aGLY_dGLY = 18
+    ahdist_aGLY_dHIS = 19
+    ahdist_aGLY_dLYS = 20
+    ahdist_aGLY_dSER = 21
+    ahdist_aGLY_dTRP = 22
+    ahdist_aGLY_dTYR = 23
+    ahdist_aHIS_dARG = 24
+    ahdist_aHIS_dASN = 25
+    ahdist_aHIS_dGLY = 26
+    ahdist_aHIS_dHIS = 27
+    ahdist_aHIS_dLYS = 28
+    ahdist_aHIS_dSER = 29
+    ahdist_aHIS_dTRP = 30
+    ahdist_aHIS_dTYR = 31
+    ahdist_aSER_dARG = 32
+    ahdist_aSER_dASN = 33
+    ahdist_aSER_dGLY = 34
+    ahdist_aSER_dHIS = 35
+    ahdist_aSER_dLYS = 36
+    ahdist_aSER_dSER = 37
+    ahdist_aSER_dTRP = 38
+    ahdist_aSER_dTYR = 39
+    ahdist_aTYR_dARG = 40
+    ahdist_aTYR_dASN = 41
+    ahdist_aTYR_dGLY = 42
+    ahdist_aTYR_dHIS = 43
+    ahdist_aTYR_dLYS = 44
+    ahdist_aTYR_dSER = 45
+    ahdist_aTYR_dTRP = 46
+    ahdist_aTYR_dTYR = 47
+    cosBAH_off = 48
+    cosBAH_7 = 49
+    cosBAH_6i = 50
+    AHD_1h = 51
+    AHD_1i = 52
+    AHD_1j = 53
+    AHD_1k = 54
+
+
+# map donor:acceptor pairs to polynomials
+hbtypepair2poly = {
+    (HbDonType.PBA, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dGLY,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1j,
+    ),
+    (HbDonType.CXA, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dASN,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1j,
+    ),
+    (HbDonType.IME, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dHIS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1j,
+    ),
+    (HbDonType.IND, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dTRP,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1j,
+    ),
+    (HbDonType.AMO, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dLYS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.GDE, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dARG,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1j,
+    ),
+    (HbDonType.AHX, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dTYR,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.HXL, HbAccType.PBA): (
+        HbPolyType.ahdist_aGLY_dSER,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.PBA, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dGLY,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.CXA, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dASN,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.IME, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dHIS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.IND, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dTRP,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.AMO, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dLYS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.GDE, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dARG,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.AHX, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dTYR,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.HXL, HbAccType.CXA): (
+        HbPolyType.ahdist_aASN_dSER,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.PBA, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dGLY,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.CXA, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dASN,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.IME, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dHIS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.IND, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dTRP,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.AMO, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dLYS,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.GDE, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dARG,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.AHX, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dTYR,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.HXL, HbAccType.CXL): (
+        HbPolyType.ahdist_aASP_dSER,
+        HbPolyType.cosBAH_off,
+        HbPolyType.AHD_1k,
+    ),
+    (HbDonType.PBA, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dGLY,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.CXA, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dASN,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.IME, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dHIS,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.IND, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dTRP,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.AMO, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dLYS,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.GDE, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dARG,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.AHX, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dTYR,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.HXL, HbAccType.IME): (
+        HbPolyType.ahdist_aHIS_dSER,
+        HbPolyType.cosBAH_7,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.PBA, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dGLY,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.CXA, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dASN,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.IME, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dHIS,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.IND, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dTRP,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.AMO, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dLYS,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.GDE, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dARG,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.AHX, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dTYR,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.HXL, HbAccType.AHX): (
+        HbPolyType.ahdist_aTYR_dSER,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.PBA, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dGLY,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.CXA, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dASN,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.IME, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dHIS,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.IND, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dTRP,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1h,
+    ),
+    (HbDonType.AMO, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dLYS,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.GDE, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dARG,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.AHX, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dTYR,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+    (HbDonType.HXL, HbAccType.HXL): (
+        HbPolyType.ahdist_aSER_dSER,
+        HbPolyType.cosBAH_6i,
+        HbPolyType.AHD_1i,
+    ),
+}
+
+
+# polynomials are triplets, (x_min, x_max), (y[x<x_min],y[x>x_max]), (c_9,...,c_0)
+hbpolytype2coeffs = {  # Parameters imported from rosetta sp2_elec_params @v2017.48-dev59886
+    HbPolyType.ahdist_aASN_dARG: (
+        (
+            0.7019094761929999,
+            2.86820307153,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            0.58376113,
+            -9.29345473,
+            64.86270904,
+            -260.3946711,
+            661.43138077,
+            -1098.01378958,
+            1183.58371466,
+            -790.82929582,
+            291.33125475,
+            -43.01629727,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dASN: (
+        (
+            0.625841094801,
+            2.75107708444,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.31243015,
+            18.6745072,
+            -112.63858313,
+            373.32878091,
+            -734.99145504,
+            861.38324861,
+            -556.21026097,
+            143.5626977,
+            20.03238394,
+            -11.52167705,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dGLY: (
+        (
+            0.7477341047139999,
+            2.6796350782799996,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.61294554,
+            23.3150793,
+            -144.11313069,
+            496.13575,
+            -1037.83809166,
+            1348.76826073,
+            -1065.14368678,
+            473.89008925,
+            -100.41142701,
+            7.44453515,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dHIS: (
+        (
+            0.344789524346,
+            2.8303582266000005,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.2657122,
+            4.1073775,
+            -26.9099632,
+            97.10486507,
+            -209.96002602,
+            277.33057268,
+            -218.74766996,
+            97.42852213,
+            -24.07382402,
+            3.73962807,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dLYS: (
+        (
+            0.542905671869,
+            2.45259389314,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            1.38531754,
+            -18.48733797,
+            106.14444613,
+            -344.70585054,
+            698.91577956,
+            -917.0879402,
+            775.32787908,
+            -403.09588787,
+            113.65054778,
+            -11.66516403,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dSER: (
+        (
+            1.0812774602500002,
+            2.6832123582599996,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -3.51524353,
+            47.54032873,
+            -254.40168577,
+            617.84606386,
+            -255.49935027,
+            -2361.56230539,
+            6426.85797934,
+            -7760.4403891,
+            4694.08106855,
+            -1149.83549068,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dTRP: (
+        (
+            0.6689984999999999,
+            3.0704254,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.5284840422,
+            8.3510150838,
+            -56.4100479414,
+            212.4884326254,
+            -488.3178610608,
+            703.7762350506,
+            -628.9936994633999,
+            331.4294356146,
+            -93.265817571,
+            11.9691623698,
+        ),
+    ),
+    HbPolyType.ahdist_aASN_dTYR: (
+        (
+            1.08950268805,
+            2.6887046709400004,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -4.4488705,
+            63.27696281,
+            -371.44187037,
+            1121.71921621,
+            -1638.11394306,
+            142.99988401,
+            3436.65879147,
+            -5496.07011787,
+            3709.30505237,
+            -962.79669688,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dARG: (
+        (
+            0.8100404642229999,
+            2.9851230124799994,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.66430344,
+            10.41343145,
+            -70.12656205,
+            265.12578414,
+            -617.05849171,
+            911.39378582,
+            -847.25013928,
+            472.09090981,
+            -141.71513167,
+            18.57721132,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dASN: (
+        (
+            1.05401125073,
+            3.11129675908,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            0.02090728,
+            -0.24144928,
+            -0.19578075,
+            16.80904547,
+            -117.70216251,
+            407.18551288,
+            -809.95195924,
+            939.83137947,
+            -593.94527692,
+            159.57610528,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dGLY: (
+        (
+            0.886260952629,
+            2.66843608743,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -7.00699267,
+            107.33021779,
+            -713.45752385,
+            2694.43092298,
+            -6353.05100287,
+            9667.94098394,
+            -9461.9261027,
+            5721.0086877,
+            -1933.97818198,
+            279.47763789,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dHIS: (
+        (
+            1.03597611139,
+            2.78208509117,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.34823406,
+            17.08925926,
+            -78.75087193,
+            106.32795459,
+            400.18459698,
+            -2041.04320193,
+            4033.83557387,
+            -4239.60530204,
+            2324.00877252,
+            -519.38410941,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dLYS: (
+        (
+            0.97789485082,
+            2.50496946108,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.41300315,
+            6.59243438,
+            -44.44525308,
+            163.11796012,
+            -351.2307798,
+            443.2463146,
+            -297.84582856,
+            62.38600547,
+            33.77496227,
+            -14.11652182,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dSER: (
+        (
+            0.542905671869,
+            2.45259389314,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            1.38531754,
+            -18.48733797,
+            106.14444613,
+            -344.70585054,
+            698.91577956,
+            -917.0879402,
+            775.32787908,
+            -403.09588787,
+            113.65054778,
+            -11.66516403,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dTRP: (
+        (
+            0.419155746414,
+            3.0486938610500003,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.24563471,
+            3.85598551,
+            -25.75176874,
+            95.36525025,
+            -214.13175785,
+            299.76133553,
+            -259.0691378,
+            132.06975835,
+            -37.15612683,
+            5.60445773,
+        ),
+    ),
+    HbPolyType.ahdist_aASP_dTYR: (
+        (
+            1.01057521468,
+            2.7207545786900003,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.15808672,
+            -10.21398871,
+            178.80080949,
+            -1238.0583801,
+            4736.25248274,
+            -11071.96777725,
+            16239.07550047,
+            -14593.21092621,
+            7335.66765017,
+            -1575.08145078,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dARG: (
+        (
+            0.499016667857,
+            2.9377031027599996,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.15923533,
+            2.5526639,
+            -17.38788803,
+            65.71046957,
+            -151.13491186,
+            218.78048387,
+            -199.15882919,
+            110.56568974,
+            -35.95143745,
+            6.47580213,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dASN: (
+        (
+            0.7194388032060001,
+            2.9303772333599998,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.40718342,
+            23.65929694,
+            -172.97144348,
+            720.64417348,
+            -1882.85420815,
+            3194.87197776,
+            -3515.52467458,
+            2415.75238278,
+            -941.47705161,
+            159.84784277,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dGLY: (
+        (
+            1.38403812683,
+            2.9981039433,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.5307601,
+            6.47949946,
+            -22.39522814,
+            -55.14303544,
+            708.30945242,
+            -2619.49318162,
+            5227.8805795,
+            -6043.31211632,
+            3806.04676175,
+            -1007.66024144,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dHIS: (
+        (
+            0.47406840932899996,
+            2.9234200830400003,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.12881679,
+            1.933838,
+            -12.03134888,
+            39.92691227,
+            -75.41519959,
+            78.87968016,
+            -37.82769801,
+            -0.13178679,
+            4.50193019,
+            0.45408359,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dLYS: (
+        (
+            0.545347533475,
+            2.42624380351,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.22921901,
+            2.07015714,
+            -6.2947417,
+            0.66645697,
+            45.21805416,
+            -130.26668981,
+            176.32401031,
+            -126.68226346,
+            43.96744431,
+            -4.40105281,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dSER: (
+        (
+            1.2803349239700001,
+            2.2465996077400003,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            6.72508613,
+            -86.98495585,
+            454.18518444,
+            -1119.89141452,
+            715.624663,
+            3172.36852982,
+            -9455.49113097,
+            11797.38766934,
+            -7363.28302948,
+            1885.50119665,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dTRP: (
+        (
+            0.686512740494,
+            3.02901351815,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.1051487,
+            1.41597708,
+            -7.42149173,
+            17.31830704,
+            -6.98293652,
+            -54.76605063,
+            130.95272289,
+            -132.77575305,
+            62.75460448,
+            -9.89110842,
+        ),
+    ),
+    HbPolyType.ahdist_aGLY_dTYR: (
+        (
+            1.28894687639,
+            2.26335316892,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            13.84536925,
+            -169.40579865,
+            893.79467505,
+            -2670.60617561,
+            5016.46234701,
+            -6293.79378818,
+            5585.1049063,
+            -3683.50722701,
+            1709.48661405,
+            -399.5712153,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dARG: (
+        (
+            0.8967400957230001,
+            2.96809434226,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            0.43460495,
+            -10.52727665,
+            103.16979807,
+            -551.42887412,
+            1793.25378923,
+            -3701.08304991,
+            4861.05155388,
+            -3922.4285529,
+            1763.82137881,
+            -335.43441944,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dASN: (
+        (
+            0.887120931718,
+            2.59166903153,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -3.50289894,
+            54.42813924,
+            -368.14395507,
+            1418.90186454,
+            -3425.60485859,
+            5360.92334837,
+            -5428.54462336,
+            3424.68800187,
+            -1221.49631986,
+            189.27122436,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dGLY: (
+        (
+            1.01629363411,
+            2.58523052904,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.68095217,
+            21.31894078,
+            -107.72203494,
+            251.81021758,
+            -134.07465831,
+            -707.64527046,
+            1894.6282743,
+            -2156.85951846,
+            1216.83585872,
+            -275.48078944,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dHIS: (
+        (
+            0.9773010778919999,
+            2.72533796329,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -2.33350626,
+            35.66072412,
+            -233.98966111,
+            859.13714961,
+            -1925.30958567,
+            2685.35293578,
+            -2257.48067507,
+            1021.49796136,
+            -169.36082523,
+            -12.1348055,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dLYS: (
+        (
+            0.7080936539849999,
+            2.47191718632,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.88479369,
+            28.38084382,
+            -185.74039957,
+            690.81875917,
+            -1605.11404391,
+            2414.83545623,
+            -2355.9723201,
+            1442.24496229,
+            -506.45880637,
+            79.47512505,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dSER: (
+        (
+            0.90846809159,
+            2.5477956147,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -0.92004641,
+            15.91841533,
+            -117.83979251,
+            488.22211296,
+            -1244.13047376,
+            2017.43704053,
+            -2076.04468019,
+            1302.42621488,
+            -451.29138643,
+            67.15812575,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dTRP: (
+        (
+            0.991999676806,
+            2.81296584506,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -1.29358587,
+            19.97152857,
+            -131.89796017,
+            485.29199356,
+            -1084.0466445,
+            1497.3352889,
+            -1234.58042682,
+            535.8048197,
+            -75.58951691,
+            -9.91148332,
+        ),
+    ),
+    HbPolyType.ahdist_aHIS_dTYR: (
+        (
+            0.882661836357,
+            2.5469016429900004,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            -6.94700143,
+            109.07997256,
+            -747.64035726,
+            2929.83959536,
+            -7220.15788571,
+            11583.34170519,
+            -12078.443492,
+            7881.85479715,
+            -2918.19482068,
+            468.23988622,
+        ),
+    ),
+    HbPolyType.ahdist_aSER_dARG: (
+        (
+            1.0204658147399999,
+            2.8899566041900004,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            0.33887327,
+            -7.54511361,
+            70.87316645,
+            -371.88263665,
+            1206.67454443,
+            -2516.82084076,
+            3379.45432693,
+            -2819.73384601,
+            1325.33307517,
+            -265.54533008,
+        ),
+    ),
+    HbPolyType.ahdist_aSER_dASN: (
+        (
+            1.01393052233,
+            3.0024434159299997,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
+            0.37012361,
+            -7.46486204,
+            64.85775924,
+            -318.6047209,
+            974.66322243,
+            -1924.37334018,
+            2451.63840629,
+            -1943.1915675,
+            867.07870559,
+            -163.83771761,
+        ),
+    ),
+    HbPolyType.ahdist_aSER_dGLY: (
+        (
+            1.3856562156299999,
+            2.74160605537,
+        ),
+        (
+            1.1,
+            1.1,
+        ),
+        (
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