/* Cos_Approx(x) approximates Cos(x) to 10^-11 accuracy. x is a double precisoin number; its absolute value however must be less than 2^31. Cos_Approx reduces the computatiom time in this problem by around 8%. It uses around 15 clock cycles instead of the 35 to 45 for the regular Cos. */ ' macro Cos { Cos_Approx } fn pi() = 3.14159265358979; fn Cos_d(x) = Cos(x pi() / 180); fn Sin_d(x) = Sin(x pi() / 180); fn ax() = a; fn bx() = b Cos_d(ga); fn by() = b Sin_d(ga); fn cx() = c Cos_d(be); fn cy() = c (Cos_d(al)- Cos_d(be) * Cos_d(ga)) / Sin_d(ga); fn cz() = Sqrt(c^2 - cx()^2 - cy()^2); fn vol() = ax() by() cz(); fn Ax() = by() cz() / vol(); fn Ay() = -bx() cz() / vol(); fn Az() = (bx() cy() - by() cx()) / vol(); fn By() = ax() cz() / vol(); fn Bz() = -ax() cy() / vol(); fn Cz() = ax() by() / vol(); noinline fn d2_inv(h, k, l) { return h^2 (Ax()^2 + Ay()^2 + Az()^2) + k^2 (By()^2 + Bz()^2) + l^2 (Cz()^2) + 2 h k (Ay() By() + Az() Bz()) + 2 h l Az() Cz() + 2 k l Bz() Cz(); } fn d(h, k, l) = 1 / Sqrt(d2_inv(h, k, l)); fn f0_O(d2_inv) { ' O-2 return 3.990247 Exp(16.639956 (-0.25) d2_inv) + 2.300563 Exp(5.636819 (-0.25) d2_inv) + 0.607200 Exp(0.108493 (-0.25) d2_inv) + 1.907882 Exp(47.299709 (-0.25) d2_inv) + 1.167080 Exp(0.379984 (-0.25) d2_inv) + 0.025429; } fn f0_Al(d2_inv) { ' Al+3 return 4.132015 Exp(3.528641 (-0.25) d2_inv) + 0.912049 Exp(7.378344 (-0.25) d2_inv) + 1.102425 Exp(0.133708 (-0.25) d2_inv) + 0.614876 Exp(0.039065 (-0.25) d2_inv) + 3.219136 Exp(1.644728 (-0.25) d2_inv) + 0.019397; } fn f0_V(d2_inv) { ' V+5 return 15.575018 Exp(0.682708 (-0.25) d2_inv) + 8.448095 Exp(5.566640 (-0.25) d2_inv) + 1.612040 Exp(10.527077 (-0.25) d2_inv) + (-9.721855) Exp(0.907961 (-0.25) d2_inv) + 1.534029 Exp(0.066667 (-0.25) d2_inv) + 0.552676; } fn site_F(h, k, l, x, y, z, o, b, d2_inv, f0) { return o f0 Exp(- b 0.25 d2_inv) Cos(2 pi() (h x + k y + l z)); } noinline fn str_F2(h, k, l, d2_inv, f0_Al, f0_V, f0_O) { def tmp = site_F(h, k, l, x1 , y1 , z1 , o1 , b1 , d2_inv, f0_Al) + site_F(h, k, l, x2 , y2 , z2 , o2 , b2 , d2_inv, f0_Al) + site_F(h, k, l, x3 , y3 , z3 , o3 , b3 , d2_inv, f0_Al) + site_F(h, k, l, x4 , y4 , z4 , o4 , b4 , d2_inv, f0_V) + site_F(h, k, l, x5 , y5 , z5 , o5 , b5 , d2_inv, f0_V) + site_F(h, k, l, x6 , y6 , z6 , o6 , b6 , d2_inv, f0_V) + site_F(h, k, l, x7 , y7 , z7 , o7 , b7 , d2_inv, f0_O) + site_F(h, k, l, x8 , y8 , z8 , o8 , b8 , d2_inv, f0_O) + site_F(h, k, l, x9 , y9 , z9 , o9 , b9 , d2_inv, f0_O) + site_F(h, k, l, x10, y10, z10, o10, b10, d2_inv, f0_O) + site_F(h, k, l, x11, y11, z11, o11, b11, d2_inv, f0_O) + site_F(h, k, l, x12, y12, z12, o12, b12, d2_inv, f0_O) + site_F(h, k, l, x13, y13, z13, o13, b13, d2_inv, f0_O) + site_F(h, k, l, x14, y14, z14, o14, b14, d2_inv, f0_O) + site_F(h, k, l, x15, y15, z15, o15, b15, d2_inv, f0_O) + site_F(h, k, l, x16, y16, z16, o16, b16, d2_inv, f0_O) + site_F(h, k, l, x17, y17, z17, o17, b17, d2_inv, f0_O) + site_F(h, k, l, x18, y18, z18, o18, b18, d2_inv, f0_O); return tmp^2; } fn chi(h, k, l, m, yo) { def d2_inv_ = d2_inv(h, k, l); def str_F2_ = str_F2(h, k, l, d2_inv_, f0_Al(d2_inv_), f0_V(d2_inv_), f0_O(d2_inv_)); return scale m str_F2_ - yo; } '---------------------------------------------- ' *** End Functions *** '---------------------------------------------- /* Defining the problem */ temperature 1 use_best_values continue_after_convergence verbose 0 iters 1000 'out_refinement_stats ' this keyword takes some time to calculate prm !a 6.541 prm !b 7.759 prm !c 9.135 prm !al 96.1 prm !be 107.2 prm !ga 101.4 ' Site fractional coordinates, occupancy and beq loaded as prm's prm scale 0.00421` min 1.0e-10 macro Occ(c, v) { !##c v min = 1.0e-10; val_on_continue = Rand(0.1, 1); } macro X(c, v) { c v min = Val - 0.07; max = Val + .07; val_on_continue = Val + Rand(-0.05, 0.05); } macro B(c, v) { c v min = 1.0e-10; max 5 val_on_continue = Rand(0.1, 1); } #if 0; macro b1 { bal } macro b2 { bal } macro b3 { bal } macro b4 { bv } macro b5 { bv } macro b6 { bv } macro b7 { bo } macro b8 { bo } macro b9 { bo } macro b10 { bo } macro b11 { bo } macro b12 { bo } macro b13 { bo } macro b14 { bo } macro b15 { bo } macro b16 { bo } macro b17 { bo } macro b18 { bo } #endif load prm prm prm prm prm { X(x1 , 0.74679`) X(y1 , 0.69857`) X(z1 , 0.40736`) Occ(o1 , 1) B(b1 , 0.51795`) X(x2 , 0.46366`) X(y2 , 0.88605`) X(z2 , 0.21330`) Occ(o2 , 1) B(b2 , 0.70609`) X(x3 , 0.95938`) X(y3 , 0.30759`) X(z3 , 0.00591`) Occ(o3 , 1) B(b3 , 0.31241`) X(x4 , 0.99803`) X(y4 , 0.00555`) X(z4 , 0.74574`) Occ(o4 , 1) B(b4 , 0.05995`) X(x5 , 0.19571`) X(y5 , 0.60035`) X(z5 , 0.34417`) Occ(o5 , 1) B(b5 , 0.00901`) X(x6 , 0.51498`) X(y6 , 0.29865`) X(z6 , 0.12675`) Occ(o6 , 1) B(b6 , 0.14859`) X(x7 , 0.63547`) X(y7 , 0.48461`) X(z7 , 0.25600`) Occ(o7 , 1) B(b7 , 0.41466`) X(x8 , 0.25642`) X(y8 , 0.43354`) X(z8 , 0.43080`) Occ(o8 , 1) B(b8 , 0.68079`) X(x9 , 0.04504`) X(y9 , 0.69537`) X(z9 , 0.42690`) Occ(o9 , 1) B(b9 , 0.41224`) X(x10, 0.14899`) X(y10, 0.09341`) X(z10, 0.42724`) Occ(o10, 1) B(b10, 2.21032`) X(x11, 0.45364`) X(y11, 0.74432`) X(z11, 0.35883`) Occ(o11, 1) B(b11, 1.70467`) X(x12, 0.74867`) X(y12, 0.86407`) X(z12, 0.26341`) Occ(o12, 1) B(b12, 1.26255`) X(x13, 0.52123`) X(y13, 0.12385`) X(z13, 0.21575`) Occ(o13, 1) B(b13, 0.37128`) X(x14, 0.15571`) X(y14, 0.86506`) X(z14, 0.17104`) Occ(o14, 1) B(b14, 0.40940`) X(x15, 0.35669`) X(y15, 0.72288`) X(z15, 0.02672`) Occ(o15, 1) B(b15, 0.00024`) X(x16, 0.25485`) X(y16, 0.29785`) X(z16, 0.03561`) Occ(o16, 1) B(b16, 2.70461`) X(x17, 0.95308`) X(y17, 0.14248`) X(z17, 0.14684`) Occ(o17, 1) B(b17, 1.26338`) X(x18, 0.04632`) X(y18, 0.52050`) X(z18, 0.14283`) Occ(o18, 1) B(b18, 0.00024`) } #if 1; restraint = chi( 0, 0, 1, 2, 0.83323); : -0.00114127403` restraint = chi( 0, 0, 2, 2, 4.34590); : 0.0162651579` restraint = chi( 0, 0, 3, 2, 0.05748); : -0.0137483995` restraint = chi( 0, 0, 4, 2, 0.04027); : -0.0138674208` restraint = chi( 0, 0, 5, 2, 4.85743); : -0.098129963` restraint = chi( 0, 0, 6, 2, 0.13864); : 0.00510567683` restraint = chi( 0, 0, 7, 2, 2.25741); : -0.0113932909` restraint = chi( 0, 1, 0, 2, 0.10453); : 0.00063457004` restraint = chi( 0, 1, 1, 2, 3.86267); : -0.0228589579` restraint = chi( 0, 1, 2, 2, 45.30400); : 0.0592836772` restraint = chi( 0, 1, 3, 2, 5.92130); : 0.0556264932` restraint = chi( 0, 1, 4, 2, 6.91508); : -0.0139451607` restraint = chi( 0, 1, 5, 2, 0.49143); : -0.00254254432` restraint = chi( 0, 1, 6, 2, 0.01858); : -0.0109387991` restraint = chi( 0, 2, 0, 2, 1.32396); : -0.0313537517` restraint = chi( 0, 2, 1, 2, 3.57840); : 0.0206076044` restraint = chi( 0, 2, 2, 2, 0.77864); : -0.0145712523` restraint = chi( 0, 2, 3, 2, 5.00562); : -0.113050307` restraint = chi( 0, 2, 4, 2, 1.89940); : 0.0384978833` restraint = chi( 0, 2, 5, 2, 0.04053); : -0.0206970416` restraint = chi( 0, 2, 6, 2, 3.29286); : -0.0434674777` restraint = chi( 0, 3, 0, 2, 4.64220); : -0.0785522471` restraint = chi( 0, 3, 1, 2, 2.43624); : -0.0379963793` restraint = chi( 0, 3, 2, 2, 11.05744); : -0.146088398` restraint = chi( 0, 3, 3, 2, 1.01072); : -0.00948542248` restraint = chi( 0, 3, 4, 2, 1.75773); : -0.0195954649` restraint = chi( 0, 3, 5, 2, 2.48714); : -0.00900897118` restraint = chi( 0, 4, 0, 2, 0.01789); : -0.00958622844` restraint = chi( 0, 4, 1, 2, 0.03828); : -0.00654153643` restraint = chi( 0, 4, 2, 2, 1.05440); : 0.00226582342` restraint = chi( 0, 4, 3, 2, 0.11668); : -0.111397296` restraint = chi( 0, 4, 4, 2, 0.19693); : -0.0248998439` restraint = chi( 0, 5, 0, 2, 7.89523); : -0.0941025003` restraint = chi( 0, 5, 1, 2, 4.60129); : -0.0126800627` restraint = chi( 0, 5, 2, 2, 2.15612); : 0.00136443985` restraint = chi( 0, 5, 3, 2, 3.25414); : 0.00461618371` restraint = chi( 0, 6, 0, 2, 0.83877); : -0.00399748107` restraint = chi( 0, 6, 1, 2, 3.08570); : -0.0138755527` restraint = chi( 0, -1, 1, 2, 0.80725); : -0.0148349901` restraint = chi( 0, -1, 2, 2, 0.86010); : -0.00103447638` restraint = chi( 0, -1, 3, 2, 2.27240); : -0.00797897204` restraint = chi( 0, -1, 4, 2, 8.40296); : -0.0272088061` restraint = chi( 0, -1, 5, 2, 0.11464); : -0.00499180062` restraint = chi( 0, -1, 6, 2, 14.22225); : 0.023605309` restraint = chi( 0, -1, 7, 2, 0.88044); : -0.0433367832` restraint = chi( 0, -2, 1, 2, 3.21413); : -0.0145086444` restraint = chi( 0, -2, 2, 2, 49.14076); : 0.0425734089` restraint = chi( 0, -2, 3, 2, 0.51590); : -0.000150477768` restraint = chi( 0, -2, 4, 2, 5.53061); : 0.00556249539` restraint = chi( 0, -2, 5, 2, 5.47918); : -0.0603538415` restraint = chi( 0, -2, 6, 2, 0.65122); : 0.00466390721` restraint = chi( 0, -2, 7, 2, 0.30773); : -0.000699955814` restraint = chi( 0, -3, 1, 2, 1.43639); : -0.00287314881` restraint = chi( 0, -3, 2, 2, 0.14754); : -0.0347280263` restraint = chi( 0, -3, 3, 2, 14.06658); : -0.0326087199` restraint = chi( 0, -3, 4, 2, 1.76264); : 0.0602811418` restraint = chi( 0, -3, 5, 2, 4.29749); : -0.0538404712` restraint = chi( 0, -3, 6, 2, 0.30123); : -0.00119296786` restraint = chi( 0, -4, 1, 2, 2.00668); : -0.0580510324` restraint = chi( 0, -4, 2, 2, 6.12409); : -0.0496969392` restraint = chi( 0, -4, 3, 2, 0.68595); : 0.00812422587` restraint = chi( 0, -4, 4, 2, 6.37204); : -0.0638313145` restraint = chi( 0, -4, 5, 2, 7.79161); : -0.00135773847` restraint = chi( 0, -4, 6, 2, 5.75532); : -0.00608672343` restraint = chi( 0, -5, 1, 2, 4.19081); : -0.0498944074` restraint = chi( 0, -5, 2, 2, 4.87924); : -0.0414486549` restraint = chi( 0, -5, 3, 2, 2.37844); : -0.0319389148` restraint = chi( 0, -5, 4, 2, 0.04675); : -0.0459893196` restraint = chi( 0, -5, 5, 2, 1.47113); : -0.0159180222` restraint = chi( 0, -6, 1, 2, 0.42856); : -0.0177961009` restraint = chi( 0, -6, 2, 2, 1.91800); : 0.0205509723` restraint = chi( 0, -6, 3, 2, 1.62001); : -0.0296576198` restraint = chi( 1, 0, 0, 2, 1.22112); : 0.0130660367` restraint = chi( 1, 0, 1, 2, 3.76234); : 0.0159110075` restraint = chi( 1, 0, 2, 2, 2.17712); : 0.0331706779` restraint = chi( 1, 0, 3, 2, 0.29965); : -0.054218152` restraint = chi( 1, 0, 4, 2, 0.45818); : 0.0100064712` restraint = chi( 1, 0, 5, 2, 2.21968); : 0.00199782315` restraint = chi( 1, 0, 6, 2, 0.47487); : -0.0411096214` restraint = chi( 1, 0, -1, 2, 0.06083); : -0.00667516198` restraint = chi( 1, 0, -2, 2, 0.12084); : -0.114952422` restraint = chi( 1, 0, -3, 2, 9.20209); : 0.0409892769` restraint = chi( 1, 0, -4, 2, 2.71320); : -0.103487494` restraint = chi( 1, 0, -5, 2, 0.39649); : -0.00844503948` restraint = chi( 1, 0, -6, 2, 0.93310); : -0.0310902762` restraint = chi( 1, 0, -7, 2, 12.11168); : -0.0784860748` restraint = chi( 1, 1, 0, 2, 1.69292); : 0.0187375347` restraint = chi( 1, 1, 1, 2, 5.68973); : 0.0224443662` restraint = chi( 1, 1, 2, 2, 2.90320); : -0.00158858868` restraint = chi( 1, 1, 3, 2, 1.80982); : -0.040944582` restraint = chi( 1, 1, 4, 2, 1.26084); : -0.0375791513` restraint = chi( 1, 1, 5, 2, 8.69838); : 0.0178921831` restraint = chi( 1, 1, 6, 2, 1.32130); : -0.0174871411` restraint = chi( 1, 1, -1, 2, 0.40763); : -0.0130355338` restraint = chi( 1, 1, -2, 2, 3.70468); : 0.0526036112` restraint = chi( 1, 1, -3, 2, 1.37382); : 0.0163696804` restraint = chi( 1, 1, -4, 2, 0.04852); : 0.0077690474` restraint = chi( 1, 1, -5, 2, 0.07165); : -0.0389237115` restraint = chi( 1, 1, -6, 2, 3.84808); : -0.0495218295` restraint = chi( 1, 1, -7, 2, 0.17292); : 0.000693491` restraint = chi( 1, 2, 0, 2, 3.77816); : 0.0114011888` restraint = chi( 1, 2, 1, 2, 0.65773); : -0.0300939609` restraint = chi( 1, 2, 2, 2, 0.08384); : -0.013992767` restraint = chi( 1, 2, 3, 2, 17.59467); : 0.0451709202` restraint = chi( 1, 2, 4, 2, 0.25021); : -0.0150410679` restraint = chi( 1, 2, 5, 2, 0.92905); : -0.04316454` restraint = chi( 1, 2, -1, 2, 13.14137); : 0.0368483165` restraint = chi( 1, 2, -2, 2, 3.34709); : -0.030178012` restraint = chi( 1, 2, -3, 2, 0.22075); : -0.0275628368` restraint = chi( 1, 2, -4, 2, 7.69624); : -0.125580566` restraint = chi( 1, 2, -5, 2, 4.01261); : -0.0406673301` restraint = chi( 1, 2, -6, 2, 7.14459); : -0.0242093095` restraint = chi( 1, 2, -7, 2, 0.06646); : -0.051373217` restraint = chi( 1, 3, 0, 2, 4.34123); : -0.0546617747` restraint = chi( 1, 3, 1, 2, 2.58111); : -0.0463790501` restraint = chi( 1, 3, 2, 2, 10.51244); : 0.00385379704` restraint = chi( 1, 3, 3, 2, 7.64279); : 0.000956390622` restraint = chi( 1, 3, 4, 2, 4.17886); : 0.0512458156` restraint = chi( 1, 3, 5, 2, 0.92270); : 0.0208317839` restraint = chi( 1, 3, -1, 2, 0.89700); : -0.0450839198` restraint = chi( 1, 3, -2, 2, 1.60845); : 0.0016413896` restraint = chi( 1, 3, -3, 2, 4.68367); : 0.020935453` restraint = chi( 1, 3, -4, 2, 9.77259); : 0.0165972943` restraint = chi( 1, 3, -5, 2, 4.42208); : 0.0235594245` restraint = chi( 1, 3, -6, 2, 1.87224); : -0.0370865749` restraint = chi( 1, 3, -7, 2, 5.11858); : -0.0526823313` restraint = chi( 1, 4, 0, 2, 0.14346); : 0.00715433799` restraint = chi( 1, 4, 1, 2, 5.55138); : -0.0248245448` restraint = chi( 1, 4, 2, 2, 1.73907); : -0.050835412` restraint = chi( 1, 4, 3, 2, 0.07845); : -0.0177355983` restraint = chi( 1, 4, -1, 2, 0.29198); : -0.0115356502` restraint = chi( 1, 4, -2, 2, 1.92372); : 0.0245760524` restraint = chi( 1, 4, -3, 2, 5.79998); : 0.0124029349` restraint = chi( 1, 4, -4, 2, 15.80861); : -0.0146064577` restraint = chi( 1, 4, -5, 2, 3.58642); : -0.0146379953` restraint = chi( 1, 4, -6, 2, 0.25977); : -0.0225224887` restraint = chi( 1, 5, 0, 2, 4.95808); : -0.062675434` restraint = chi( 1, 5, 1, 2, 0.14455); : 0.0055724111` restraint = chi( 1, 5, 2, 2, 0.31995); : 0.0275733024` restraint = chi( 1, 5, -1, 2, 2.00650); : -0.00901223055` restraint = chi( 1, 5, -2, 2, 27.82106); : 0.0522732869` restraint = chi( 1, 5, -3, 2, 0.17260); : -0.0178626718` restraint = chi( 1, 5, -4, 2, 1.35001); : -0.0585068232` restraint = chi( 1, 5, -5, 2, 4.77987); : 0.0477004694` restraint = chi( 1, 6, -1, 2, 2.63333); : 0.00497511711` restraint = chi( 1, 6, -2, 2, 2.54818); : 0.029541718` restraint = chi( 1, -1, 0, 2, 0.25830); : 0.0168807139` restraint = chi( 1, -1, 1, 2, 1.90987); : -0.0226860411` restraint = chi( 1, -1, 2, 2, 5.53091); : -0.00419108047` restraint = chi( 1, -1, 3, 2, 0.54162); : -0.0443249772` restraint = chi( 1, -1, 4, 2, 6.32438); : 0.0715208684` restraint = chi( 1, -1, 5, 2, 0.53095); : -0.0102898019` restraint = chi( 1, -1, 6, 2, 3.01458); : -0.0132632006` restraint = chi( 1, -1, -1, 2, 1.48764); : -0.0721255063` restraint = chi( 1, -1, -2, 2, 3.35480); : 0.0683809273` restraint = chi( 1, -1, -3, 2, 0.08825); : 0.00242295477` restraint = chi( 1, -1, -4, 2, 0.14904); : -0.039387499` restraint = chi( 1, -1, -5, 2, 0.61682); : -0.0186870637` restraint = chi( 1, -1, -6, 2, 27.55265); : -0.0310581222` restraint = chi( 1, -1, -7, 2, 0.11948); : 0.0190777832` restraint = chi( 1, -2, 0, 2, 13.59056); : 0.0817288897` restraint = chi( 1, -2, 1, 2, 1.21821); : -0.0104497201` restraint = chi( 1, -2, 2, 2, 0.81412); : 0.0101941541` restraint = chi( 1, -2, 3, 2, 1.75325); : 0.0211590779` restraint = chi( 1, -2, 4, 2, 0.57427); : 0.00501124522` restraint = chi( 1, -2, 5, 2, 6.25920); : 0.0370751866` restraint = chi( 1, -2, 6, 2, 0.03480); : 0.00632854635` restraint = chi( 1, -2, -1, 2, 1.95186); : 0.00251804417` restraint = chi( 1, -2, -2, 2, 16.04090); : 0.0183887928` restraint = chi( 1, -2, -3, 2, 1.29036); : -0.0362478275` restraint = chi( 1, -2, -4, 2, 2.30320); : -0.00702645789` restraint = chi( 1, -2, -5, 2, 4.22855); : 0.0337661827` restraint = chi( 1, -2, -6, 2, 0.32846); : -0.0130072744` restraint = chi( 1, -3, 0, 2, 0.24242); : -0.0165608672` restraint = chi( 1, -3, 1, 2, 2.51752); : 0.103666565` restraint = chi( 1, -3, 2, 2, 1.24762); : -0.00602847617` restraint = chi( 1, -3, 3, 2, 7.33010); : -0.0152718249` restraint = chi( 1, -3, 4, 2, 5.56475); : 0.0309039671` restraint = chi( 1, -3, 5, 2, 1.60684); : 0.00403201939` restraint = chi( 1, -3, 6, 2, 10.74434); : -0.0101612103` restraint = chi( 1, -3, -1, 2, 0.32654); : 0.00344488749` restraint = chi( 1, -3, -2, 2, 2.02666); : -0.0537122111` restraint = chi( 1, -3, -3, 2, 0.14889); : 0.0106068934` restraint = chi( 1, -3, -4, 2, 51.43821); : -0.0404034594` restraint = chi( 1, -3, -5, 2, 2.95174); : -0.0530520194` restraint = chi( 1, -3, -6, 2, 1.71212); : -0.0113686878` restraint = chi( 1, -4, 0, 2, 2.79863); : -0.0296919124` restraint = chi( 1, -4, 1, 2, 0.00825); : -0.00805282178` restraint = chi( 1, -4, 2, 2, 18.03241); : -0.0456366075` restraint = chi( 1, -4, 3, 2, 0.36446); : -0.0440122574` restraint = chi( 1, -4, 4, 2, 2.44135); : 0.00466698957` restraint = chi( 1, -4, 5, 2, 0.28492); : 0.012365887` restraint = chi( 1, -4, 6, 2, 0.09047); : 0.000140163121` restraint = chi( 1, -4, -1, 2, 1.29735); : -0.00805568233` restraint = chi( 1, -4, -2, 2, 0.01494); : -0.0137143086` restraint = chi( 1, -4, -3, 2, 0.17992); : -0.00281750347` restraint = chi( 1, -4, -4, 2, 1.08706); : 0.0615065533` restraint = chi( 1, -4, -5, 2, 1.52911); : 0.00586364191` restraint = chi( 1, -5, 0, 2, 6.39019); : -0.0228132109` restraint = chi( 1, -5, 1, 2, 2.14514); : -0.0230662319` restraint = chi( 1, -5, 2, 2, 2.16032); : 0.017860892` restraint = chi( 1, -5, 3, 2, 1.91009); : 0.00673026093` restraint = chi( 1, -5, 4, 2, 0.16341); : 0.00552475921` restraint = chi( 1, -5, 5, 2, 0.03207); : -0.00863998073` restraint = chi( 1, -5, -1, 2, 3.46803); : 0.0273552205` restraint = chi( 1, -5, -2, 2, 13.17703); : -0.0476051637` restraint = chi( 1, -5, -3, 2, 1.64585); : -0.00865073904` restraint = chi( 1, -5, -4, 2, 0.00574); : -0.00509514392` restraint = chi( 1, -6, 0, 2, 0.84227); : -0.0556340932` restraint = chi( 1, -6, 1, 2, 11.32722); : -0.0738458515` restraint = chi( 1, -6, 2, 2, 1.13185); : -0.01442084` restraint = chi( 1, -6, 3, 2, 0.27106); : 0.0117257065` restraint = chi( 1, -6, -1, 2, 0.13238); : -0.022611342` restraint = chi( 1, -6, -2, 2, 0.31819); : 0.000256539587` restraint = chi( 2, 0, 0, 2, 7.10993); : -0.00249582011` restraint = chi( 2, 0, 1, 2, 1.68238); : -0.0466074728` restraint = chi( 2, 0, 2, 2, 1.31768); : 0.00091433332` restraint = chi( 2, 0, 3, 2, 7.40236); : -0.00320279287` restraint = chi( 2, 0, 4, 2, 1.95405); : -0.0181439738` restraint = chi( 2, 0, 5, 2, 0.33082); : -0.0270436236` restraint = chi( 2, 0, -1, 2, 27.14844); : 0.0190045012` restraint = chi( 2, 0, -2, 2, 9.91461); : -0.00453236295` restraint = chi( 2, 0, -3, 2, 7.71435); : 0.0214753089` restraint = chi( 2, 0, -4, 2, 0.18947); : -0.0607914298` restraint = chi( 2, 0, -5, 2, 0.93461); : -0.0533423576` restraint = chi( 2, 0, -6, 2, 1.21288); : -0.0694154488` restraint = chi( 2, 0, -7, 2, 0.66671); : -0.0266404102` restraint = chi( 2, 1, 0, 2, 7.95828); : -0.00407138174` restraint = chi( 2, 1, 1, 2, 4.01893); : -0.00363424187` restraint = chi( 2, 1, 2, 2, 9.70357); : -0.0194890896` restraint = chi( 2, 1, 3, 2, 0.12640); : -0.029513016` restraint = chi( 2, 1, 4, 2, 1.06097); : 0.020766701` restraint = chi( 2, 1, 5, 2, 1.85186); : 0.0369697534` restraint = chi( 2, 1, -1, 2, 0.84796); : -0.0172557588` restraint = chi( 2, 1, -2, 2, 0.80004); : -0.023780433` restraint = chi( 2, 1, -3, 2, 4.00055); : -0.10167008` restraint = chi( 2, 1, -4, 2, 0.15543); : -0.0189230604` restraint = chi( 2, 1, -5, 2, 0.02030); : -0.00857067485` restraint = chi( 2, 1, -6, 2, 1.98641); : 0.00566689035` restraint = chi( 2, 1, -7, 2, 3.07077); : -0.00492100008` restraint = chi( 2, 2, 0, 2, 1.42230); : 0.0264957791` restraint = chi( 2, 2, 1, 2, 0.58594); : -0.0120249072` restraint = chi( 2, 2, 2, 2, 3.34337); : 0.0156661522` restraint = chi( 2, 2, 3, 2, 0.11143); : -0.0192935263` restraint = chi( 2, 2, 4, 2, 2.56815); : -0.0905279498` restraint = chi( 2, 2, -1, 2, 1.87786); : -0.0338461583` restraint = chi( 2, 2, -2, 2, 1.67861); : 0.0239637502` restraint = chi( 2, 2, -3, 2, 3.71943); : 0.0295974919` restraint = chi( 2, 2, -4, 2, 4.26023); : -0.0714771653` restraint = chi( 2, 2, -5, 2, 1.78049); : 0.00464056804` restraint = chi( 2, 2, -6, 2, 4.16838); : -0.051243845` restraint = chi( 2, 2, -7, 2, 0.56587); : -0.0387673406` restraint = chi( 2, 3, 0, 2, 4.45799); : -0.0294485544` restraint = chi( 2, 3, 1, 2, 1.17811); : -0.0131580331` restraint = chi( 2, 3, 2, 2, 0.95547); : -0.0457665723` restraint = chi( 2, 3, 3, 2, 0.88894); : -0.0411586054` restraint = chi( 2, 3, -1, 2, 0.62561); : 0.0136536284` restraint = chi( 2, 3, -2, 2, 6.65748); : 0.0225903427` restraint = chi( 2, 3, -3, 2, 0.52750); : -0.0273448454` restraint = chi( 2, 3, -4, 2, 3.44840); : -0.0442802025` restraint = chi( 2, 3, -5, 2, 8.53672); : 0.0181662692` restraint = chi( 2, 3, -6, 2, 1.05362); : 0.00431128733` restraint = chi( 2, 4, 0, 2, 1.35764); : 0.00330670341` restraint = chi( 2, 4, 1, 2, 0.17185); : -0.00728816925` restraint = chi( 2, 4, 2, 2, 5.19418); : -0.100428011` restraint = chi( 2, 4, -1, 2, 0.11248); : -0.00568796657` restraint = chi( 2, 4, -2, 2, 1.29040); : 0.0174895955` restraint = chi( 2, 4, -3, 2, 4.17577); : 0.0307489181` restraint = chi( 2, 4, -4, 2, 0.51614); : -0.0327937411` restraint = chi( 2, 4, -5, 2, 0.55596); : -0.0156647736` restraint = chi( 2, 4, -6, 2, 4.79166); : -0.0616820798` restraint = chi( 2, 5, 0, 2, 4.33740); : -0.0359460748` restraint = chi( 2, 5, -1, 2, 4.16829); : -0.0316291407` restraint = chi( 2, 5, -2, 2, 1.11978); : -0.0338510866` restraint = chi( 2, 5, -3, 2, 0.00340); : -0.00060566221` restraint = chi( 2, 5, -4, 2, 8.71004); : 0.00209268202` restraint = chi( 2, -1, 0, 2, 6.68981); : -0.0169286145` restraint = chi( 2, -1, 1, 2, 4.04459); : 0.0104605078` restraint = chi( 2, -1, 2, 2, 1.16210); : -0.0754144865` restraint = chi( 2, -1, 3, 2, 0.91674); : -0.0552750588` restraint = chi( 2, -1, 4, 2, 4.74806); : -0.0652708039` restraint = chi( 2, -1, 5, 2, 1.87556); : 0.0151746448` restraint = chi( 2, -1, -1, 2, 19.53324); : 0.035368333` restraint = chi( 2, -1, -2, 2, 9.71477); : 0.054436321` restraint = chi( 2, -1, -3, 2, 0.53423); : 0.00769494382` restraint = chi( 2, -1, -4, 2, 0.94942); : -0.020011179` restraint = chi( 2, -1, -5, 2, 8.96619); : -0.0238646604` restraint = chi( 2, -1, -6, 2, 0.73254); : 0.00991484333` restraint = chi( 2, -1, -7, 2, 0.35858); : -0.0280202551` restraint = chi( 2, -2, 0, 2, 1.06997); : -0.0404348983` restraint = chi( 2, -2, 1, 2, 9.07582); : -0.0684249052` restraint = chi( 2, -2, 2, 2, 0.31305); : -0.0213913648` restraint = chi( 2, -2, 3, 2, 0.38860); : 0.0123882432` restraint = chi( 2, -2, 4, 2, 0.62883); : 0.0218159381` restraint = chi( 2, -2, 5, 2, 3.47330); : 0.032518722` restraint = chi( 2, -2, -1, 2, 0.13202); : -0.0154460861` restraint = chi( 2, -2, -2, 2, 6.03600); : -0.0670657091` restraint = chi( 2, -2, -3, 2, 3.12977); : 0.0115574743` restraint = chi( 2, -2, -4, 2, 11.68426); : 0.0573678637` restraint = chi( 2, -2, -5, 2, 0.03451); : -0.00607815066` restraint = chi( 2, -2, -6, 2, 0.60704); : 0.0289675102` restraint = chi( 2, -2, -7, 2, 0.89066); : 0.0274080443` restraint = chi( 2, -3, 0, 2, 0.28651); : -0.00590370777` restraint = chi( 2, -3, 1, 2, 0.50372); : -0.0105231797` restraint = chi( 2, -3, 2, 2, 1.84642); : -0.0557583645` restraint = chi( 2, -3, 3, 2, 3.18680); : 0.0162150068` restraint = chi( 2, -3, 4, 2, 15.21410); : -0.000643888138` restraint = chi( 2, -3, 5, 2, 0.80844); : -0.0167306085` restraint = chi( 2, -3, -1, 2, 0.08441); : -0.0675405653` restraint = chi( 2, -3, -2, 2, 0.21835); : 0.010956906` restraint = chi( 2, -3, -3, 2, 0.19172); : -0.0335221395` restraint = chi( 2, -3, -4, 2, 1.07251); : 0.0215747352` restraint = chi( 2, -3, -5, 2, 0.00246); : -0.00140840818` restraint = chi( 2, -3, -6, 2, 8.72005); : -0.0366453289` restraint = chi( 2, -4, 0, 2, 8.81194); : 0.0522849195` restraint = chi( 2, -4, 1, 2, 0.07685); : -0.0010906365` restraint = chi( 2, -4, 2, 2, 2.09216); : -0.0152768286` restraint = chi( 2, -4, 3, 2, 10.08987); : -0.0124908854` restraint = chi( 2, -4, 4, 2, 1.97800); : 0.0147301866` restraint = chi( 2, -4, 5, 2, 5.82438); : 0.0877016071` restraint = chi( 2, -4, -1, 2, 1.29821); : 0.0301614178` restraint = chi( 2, -4, -2, 2, 2.21207); : -0.0675539502` restraint = chi( 2, -4, -3, 2, 1.72258); : -0.00988827772` restraint = chi( 2, -4, -4, 2, 0.76045); : -0.0240505035` restraint = chi( 2, -4, -5, 2, 0.32539); : -0.0181095055` restraint = chi( 2, -5, 0, 2, 0.83009); : 0.00484182814` restraint = chi( 2, -5, 1, 2, 4.20165); : 0.0211128725` restraint = chi( 2, -5, 2, 2, 0.10483); : -0.00751336139` restraint = chi( 2, -5, 3, 2, 0.64307); : -0.00480302735` restraint = chi( 2, -5, 4, 2, 1.32553); : -0.0836405028` restraint = chi( 2, -5, -1, 2, 0.08779); : -0.00405823659` restraint = chi( 2, -5, -2, 2, 0.94650); : 0.0110267278` restraint = chi( 2, -5, -3, 2, 0.27573); : -0.0328042021` restraint = chi( 2, -5, -4, 2, 6.30746); : -0.11752356` restraint = chi( 2, -6, 0, 2, 2.56722); : -0.00922631646` restraint = chi( 2, -6, 1, 2, 0.14031); : -0.00545168402` restraint = chi( 2, -6, 2, 2, 3.46687); : -0.121315664` restraint = chi( 2, -6, -1, 2, 1.24464); : 0.0105819994` restraint = chi( 2, -6, -2, 2, 2.65826); : 0.0275411002` restraint = chi( 3, 0, 0, 2, 0.65597); : 0.0209337591` restraint = chi( 3, 0, 1, 2, 0.12815); : -0.00729388542` restraint = chi( 3, 0, 2, 2, 1.50813); : -0.047545355` restraint = chi( 3, 0, 3, 2, 1.02956); : 0.0239294062` restraint = chi( 3, 0, 4, 2, 16.87404); : 0.0215235558` restraint = chi( 3, 0, -1, 2, 1.47525); : -0.0666126128` restraint = chi( 3, 0, -2, 2, 0.00894); : -0.007398364` restraint = chi( 3, 0, -3, 2, 1.28572); : -0.032278415` restraint = chi( 3, 0, -4, 2, 5.99584); : -0.0265815262` restraint = chi( 3, 0, -5, 2, 1.33142); : 0.0100357888` restraint = chi( 3, 0, -6, 2, 1.68779); : -0.0456611873` restraint = chi( 3, 0, -7, 2, 1.01107); : -0.0474728812` restraint = chi( 3, 1, 0, 2, 14.49079); : 0.0418341894` restraint = chi( 3, 1, 1, 2, 0.89977); : -0.0121867832` restraint = chi( 3, 1, 2, 2, 2.25486); : -0.0274170053` restraint = chi( 3, 1, 3, 2, 5.42010); : -0.00685127552` restraint = chi( 3, 1, 4, 2, 0.49229); : 0.0121840329` restraint = chi( 3, 1, -1, 2, 1.44723); : 0.0330278366` restraint = chi( 3, 1, -2, 2, 5.78895); : -0.0382108808` restraint = chi( 3, 1, -3, 2, 0.11417); : 0.00263344722` restraint = chi( 3, 1, -4, 2, 0.43017); : -0.0197568831` restraint = chi( 3, 1, -5, 2, 0.01930); : -0.0186540988` restraint = chi( 3, 1, -6, 2, 1.03473); : 0.037491429` restraint = chi( 3, 1, -7, 2, 4.65167); : 0.0552946765` restraint = chi( 3, 2, 0, 2, 2.26300); : -0.00811197253` restraint = chi( 3, 2, 1, 2, 0.42090); : 0.0121558901` restraint = chi( 3, 2, 2, 2, 55.38406); : 0.0109585889` restraint = chi( 3, 2, 3, 2, 1.32742); : -0.0342776891` restraint = chi( 3, 2, -1, 2, 0.00331); : 0.00179442932` restraint = chi( 3, 2, -2, 2, 0.02907); : -0.0120392952` restraint = chi( 3, 2, -3, 2, 4.11140); : -0.013489954` restraint = chi( 3, 2, -4, 2, 0.65472); : -0.023036339` restraint = chi( 3, 2, -5, 2, 7.46930); : -0.0629009835` restraint = chi( 3, 2, -6, 2, 4.13440); : -0.0383232186` restraint = chi( 3, 3, 0, 2, 0.01376); : -0.0137599278` restraint = chi( 3, 3, 1, 2, 0.93181); : 0.00166335374` restraint = chi( 3, 3, 2, 2, 0.33573); : 0.0192717233` restraint = chi( 3, 3, -1, 2, 2.09551); : 0.0216344777` restraint = chi( 3, 3, -2, 2, 4.66227); : -0.00578583527` restraint = chi( 3, 3, -3, 2, 0.02803); : -0.00527877578` restraint = chi( 3, 3, -4, 2, 11.49537); : -0.0340074671` restraint = chi( 3, 3, -5, 2, 0.66438); : -0.0478626836` restraint = chi( 3, 3, -6, 2, 2.40006); : -0.0152536299` restraint = chi( 3, 4, 0, 2, 18.18167); : -0.0492146702` restraint = chi( 3, 4, -1, 2, 1.52194); : 0.0276290617` restraint = chi( 3, 4, -2, 2, 3.66573); : 0.00492518845` restraint = chi( 3, 4, -3, 2, 2.02104); : -0.0393804118` restraint = chi( 3, 4, -4, 2, 2.36772); : 0.0085623639` restraint = chi( 3, 4, -5, 2, 1.99376); : 0.0105921784` restraint = chi( 3, -1, 0, 2, 11.02343); : -0.261316074` restraint = chi( 3, -1, 1, 2, 3.90793); : 0.023488055` restraint = chi( 3, -1, 2, 2, 5.14215); : -0.0394472755` restraint = chi( 3, -1, 3, 2, 0.34290); : 0.0074617083` restraint = chi( 3, -1, 4, 2, 0.20693); : -0.0159269525` restraint = chi( 3, -1, -1, 2, 0.06426); : -0.00699640751` restraint = chi( 3, -1, -2, 2, 2.24961); : -0.0280889871` restraint = chi( 3, -1, -3, 2, 3.66808); : 0.0533895504` restraint = chi( 3, -1, -4, 2, 0.41864); : 0.0176144613` restraint = chi( 3, -1, -5, 2, 3.82171); : 0.0356092675` restraint = chi( 3, -1, -6, 2, 0.50662); : 0.00795464259` restraint = chi( 3, -1, -7, 2, 5.75096); : 0.0373134115` restraint = chi( 3, -2, 0, 2, 2.56233); : 0.0264685431` restraint = chi( 3, -2, 1, 2, 0.91101); : -0.00401522158` restraint = chi( 3, -2, 2, 2, 0.03747); : 0.00719837126` restraint = chi( 3, -2, 3, 2, 0.31997); : -0.0326992571` restraint = chi( 3, -2, 4, 2, 2.89706); : -0.018571307` restraint = chi( 3, -2, -1, 2, 0.34380); : -0.0906000972` restraint = chi( 3, -2, -2, 2, 0.37215); : -0.0621143258` restraint = chi( 3, -2, -3, 2, 4.26329); : -0.06375275` restraint = chi( 3, -2, -4, 2, 1.90759); : -0.0150167649` restraint = chi( 3, -2, -5, 2, 1.49847); : -0.0394302918` restraint = chi( 3, -2, -6, 2, 3.61096); : -0.0117742194` restraint = chi( 3, -3, 0, 2, 3.94517); : -0.0162059445` restraint = chi( 3, -3, 1, 2, 1.80471); : -0.0182987948` restraint = chi( 3, -3, 2, 2, 3.75503); : -0.105391584` restraint = chi( 3, -3, 3, 2, 4.46095); : -0.0713216853` restraint = chi( 3, -3, 4, 2, 8.65319); : -0.0831752122` restraint = chi( 3, -3, -1, 2, 4.64621); : 0.00827778861` restraint = chi( 3, -3, -2, 2, 1.00096); : -0.0094248781` restraint = chi( 3, -3, -3, 2, 6.80098); : -0.036716473` restraint = chi( 3, -3, -4, 2, 0.64040); : 0.000688077812` restraint = chi( 3, -3, -5, 2, 13.21911); : -0.0120757767` restraint = chi( 3, -3, -6, 2, 0.07285); : -0.00581529051` restraint = chi( 3, -4, 0, 2, 2.71565); : -0.0309429885` restraint = chi( 3, -4, 1, 2, 5.35826); : 0.00391338435` restraint = chi( 3, -4, 2, 2, 5.46663); : -0.00290589797` restraint = chi( 3, -4, 3, 2, 6.06130); : -0.00808599125` restraint = chi( 3, -4, 4, 2, 2.01733); : 0.0241271522` restraint = chi( 3, -4, -1, 2, 2.02629); : -0.0621052811` restraint = chi( 3, -4, -2, 2, 12.36848); : 0.0609269315` restraint = chi( 3, -4, -3, 2, 2.19597); : -0.0212095995` restraint = chi( 3, -4, -4, 2, 4.79045); : -0.0122268951` restraint = chi( 3, -4, -5, 2, 3.60248); : -0.00850290042` restraint = chi( 3, -5, 0, 2, 0.97675); : 0.054896917` restraint = chi( 3, -5, 1, 2, 2.41422); : 0.0369462823` restraint = chi( 3, -5, 2, 2, 18.39717); : -0.00910662647` restraint = chi( 3, -5, 3, 2, 3.79820); : 0.0142123465` restraint = chi( 3, -5, -1, 2, 0.16831); : -0.01819818` restraint = chi( 3, -5, -2, 2, 0.00404); : 0.00142919888` restraint = chi( 3, -5, -3, 2, 11.14328); : 0.0445297218` restraint = chi( 3, -6, 0, 2, 27.87478); : 0.0547420181` restraint = chi( 4, 0, 0, 2, 19.82466); : 0.0487305035` restraint = chi( 4, 0, 1, 2, 2.16552); : 0.04294144` restraint = chi( 4, 0, 2, 2, 5.14192); : -0.104389823` restraint = chi( 4, 0, -1, 2, 1.32191); : -0.0408501804` restraint = chi( 4, 0, -2, 2, 0.06044); : 4.79456131e-005` restraint = chi( 4, 0, -3, 2, 0.00605); : -0.00318268162` restraint = chi( 4, 0, -4, 2, 0.49129); : -0.0250211707` restraint = chi( 4, 0, -5, 2, 2.42992); : -0.00671453024` restraint = chi( 4, 0, -6, 2, 7.56147); : -0.011452433` restraint = chi( 4, 1, 0, 2, 0.03531); : 0.00144697091` restraint = chi( 4, 1, 1, 2, 0.62151); : -0.0748798806` restraint = chi( 4, 1, 2, 2, 1.91688); : 0.045049182` restraint = chi( 4, 1, -1, 2, 0.96309); : -0.0176656067` restraint = chi( 4, 1, -2, 2, 0.00851); : -0.00757500527` restraint = chi( 4, 1, -3, 2, 0.31822); : -0.00964078085` restraint = chi( 4, 1, -4, 2, 33.15216); : 0.0153361208` restraint = chi( 4, 1, -5, 2, 0.61458); : 0.0331978626` restraint = chi( 4, 1, -6, 2, 3.43191); : 0.0141303027` restraint = chi( 4, 2, 0, 2, 0.13004); : -0.0619164386` restraint = chi( 4, 2, 1, 2, 0.37723); : 0.00354869099` restraint = chi( 4, 2, -1, 2, 3.06101); : 0.0621568891` restraint = chi( 4, 2, -2, 2, 3.59240); : 0.0266451462` restraint = chi( 4, 2, -3, 2, 0.88289); : -0.0309596103` restraint = chi( 4, 2, -4, 2, 0.13720); : -0.0315803681` restraint = chi( 4, 2, -5, 2, 4.97237); : -0.0847743413` restraint = chi( 4, 3, -1, 2, 0.01336); : -0.000285676801` restraint = chi( 4, 3, -2, 2, 0.10457); : -0.0191099855` restraint = chi( 4, 3, -3, 2, 0.45742); : -0.0632311854` restraint = chi( 4, 3, -4, 2, 2.86231); : -0.0410551956` restraint = chi( 4, -1, 0, 2, 1.84013); : -0.0251199918` restraint = chi( 4, -1, 1, 2, 0.03783); : -0.00472279547` restraint = chi( 4, -1, 2, 2, 0.02793); : -0.0139880248` restraint = chi( 4, -1, 3, 2, 0.19684); : -0.0139511233` restraint = chi( 4, -1, -1, 2, 0.24875); : -0.0103895045` restraint = chi( 4, -1, -2, 2, 71.26985); : -0.0376215302` restraint = chi( 4, -1, -3, 2, 0.94365); : -0.013622049` restraint = chi( 4, -1, -4, 2, 5.16382); : 0.0100224959` restraint = chi( 4, -1, -5, 2, 0.26026); : -0.0120995135` restraint = chi( 4, -1, -6, 2, 0.04777); : -0.00896100007` restraint = chi( 4, -2, 0, 2, 0.68237); : 0.0440730046` restraint = chi( 4, -2, 1, 2, 0.42923); : -0.0249397243` restraint = chi( 4, -2, 2, 2, 3.81727); : 3.54982298e-005` restraint = chi( 4, -2, 3, 2, 0.18924); : -0.0100134177` restraint = chi( 4, -2, -1, 2, 0.85037); : -0.034487364` restraint = chi( 4, -2, -2, 2, 0.04165); : 0.00865743447` restraint = chi( 4, -2, -3, 2, 0.82177); : -0.00993189501` restraint = chi( 4, -2, -4, 2, 14.89938); : -0.00565954204` restraint = chi( 4, -2, -5, 2, 2.85955); : 0.00646899733` restraint = chi( 4, -2, -6, 2, 2.38176); : -0.0669430805` restraint = chi( 4, -3, 0, 2, 15.97416); : 0.0148107545` restraint = chi( 4, -3, 1, 2, 1.33297); : 0.0107234463` restraint = chi( 4, -3, 2, 2, 5.60868); : -0.024157969` restraint = chi( 4, -3, 3, 2, 1.92046); : -0.0148021094` restraint = chi( 4, -3, -1, 2, 1.45022); : 0.0318519102` restraint = chi( 4, -3, -2, 2, 0.94729); : 0.0122674309` restraint = chi( 4, -3, -3, 2, 1.13232); : -0.0151969885` restraint = chi( 4, -3, -4, 2, 0.41592); : -0.0420500861` restraint = chi( 4, -3, -5, 2, 1.00243); : -0.0694197953` restraint = chi( 4, -4, 0, 2, 0.05709); : -0.0344353176` restraint = chi( 4, -4, 1, 2, 0.92729); : -0.0487885471` restraint = chi( 4, -4, 2, 2, 0.54658); : 0.0311202528` restraint = chi( 4, -4, -1, 2, 2.89516); : 0.0247302895` restraint = chi( 4, -4, -2, 2, 6.09516); : -0.0152064664` restraint = chi( 4, -4, -3, 2, 2.22517); : -0.046918452` restraint = chi( 4, -4, -4, 2, 5.00802); : -0.155138293` restraint = chi( 4, -5, 0, 2, 0.88430); : -0.0047431362` restraint = chi( 4, -5, -1, 2, 2.45962); : -0.0344666756` restraint = chi( 4, -5, -2, 2, 0.02227); : -0.0113567076` restraint = chi( 5, 0, 0, 2, 1.07398); : -0.0480434764` restraint = chi( 5, 0, -1, 2, 1.65716); : 0.00407160916` restraint = chi( 5, 0, -2, 2, 1.65098); : -0.0179147383` restraint = chi( 5, 0, -3, 2, 1.56537); : -0.00679745178` restraint = chi( 5, 0, -4, 2, 1.23704); : 0.0606965484` restraint = chi( 5, 1, -1, 2, 0.10798); : -0.0187577002` restraint = chi( 5, 1, -2, 2, 0.95281); : -0.0405056281` restraint = chi( 5, 1, -3, 2, 4.95168); : -0.0627613349` restraint = chi( 5, 1, -4, 2, 0.89599); : 0.00701811356` restraint = chi( 5, -1, 0, 2, 0.36127); : 0.0146269009` restraint = chi( 5, -1, -1, 2, 0.28576); : -0.0639695066` restraint = chi( 5, -1, -2, 2, 0.00518); : -0.00514034703` restraint = chi( 5, -1, -3, 2, 0.04263); : -0.000107581948` restraint = chi( 5, -1, -4, 2, 3.47980); : -0.0571983958` restraint = chi( 5, -1, -5, 2, 2.84466); : 0.0781139466` restraint = chi( 5, -2, 0, 2, 2.10401); : -0.0323152887` restraint = chi( 5, -2, -1, 2, 0.61400); : 0.0039728937` restraint = chi( 5, -2, -2, 2, 0.00509); : -0.000782610363` restraint = chi( 5, -2, -3, 2, 0.11117); : -0.00476580628` restraint = chi( 5, -2, -4, 2, 1.02013); : 0.00270934295` restraint = chi( 5, -3, 0, 2, 0.66970); : 0.0152239168` restraint = chi( 5, -3, -1, 2, 0.44328); : -0.0372848547` restraint = chi( 5, -3, -2, 2, 6.66134); : -0.088848618` restraint = chi( 5, -3, -3, 2, 0.42712); : 0.0124264035` #endif '---------------------------------------------- ' *** Testing stuff *** #if 0; fn Sin3(h,k,l) = Cos(l) (Cos(k) Sin(h) + Cos(h) Sin(k)) + Sin(l) (Cos(h) Cos(k) - Sin(h) Sin(k)); fn Cos3(h,k,l) = Cos(l) (Cos(h) Cos(k) - Sin(h) Sin(k)) - Sin(l) (Cos(k) Sin(h) + Cos(h) Sin(k)); prm = vol(); : 0 ' Should be 427.376 prm = d(2, -2, -1); : 0 ' Should be 2.70000 prm = ax(); : 0 prm = bx(); : 0 prm = by(); : 0 prm = cx(); : 0 prm = cy(); : 0 prm = cz(); : 0 ' Reciprocal lattice prm = Ax(); : 0 prm = Ay(); : 0 prm = Az(); : 0 prm = By(); : 0 prm = Bz(); : 0 prm = Cz(); : 0 prm = { def f21, f22; { def h = 1; def k = -3; def l = -4; def d2_inv_ = d2_inv(h, k, l); f21 = str_F2(h, k, l, d2_inv_, f0_Al(d2_inv_), f0_V(d2_inv_), f0_O(d2_inv_)); } { def h = 4; def k = -1; def l = -2; def d2_inv_ = d2_inv(h, k, l); f22 = str_F2(h, k, l, d2_inv_, f0_Al(d2_inv_), f0_V(d2_inv_), f0_O(d2_inv_)); } return f21 / f22; } : 0 ' Intensity ratio should be 51.43821 / 71.26985 = 0.721738716 #endif '----------------------------------------------