1 /*Modified by Christian Zmasek. Use at your own risk.*/
6 /* version 3.6. (c) Copyright 1993-2004 by the University of Washington.
7 Written by Joseph Felsenstein, Akiko Fuseki, Sean Lamont, and Andrew Keeffe.
8 Permission is granted to copy and use this program provided no fee is
9 charged for it and provided that this copyright notice is not removed. */
11 #define nmlngth 26 /*changed from to 10 to 26 by CZ 2006-07-28 */ /* number of characters in species name */
12 #define protepsilon .00001
13 typedef long *steparray;
15 universal, ciliate, mito, vertmito, flymito, yeastmito
18 chemical, hall, george
21 typedef double matrix[20][20];
24 /* function prototypes */
25 void protdist_uppercase(Char *);
26 void protdist_inputnumbers(void);
27 void getoptions(void);
28 void transition(void);
30 void printcategories(void);
31 void inputoptions(void);
32 void protdist_inputdata(void);
35 void protdist_cats(void);
37 void givens(matrix, long, long, long, double, double, boolean);
38 void coeffs(double, double, double *, double *, double);
39 void tridiag(matrix, long, double);
40 void shiftqr(matrix, long, double);
41 void qreigen(matrix, long);
45 void predict(long, long, long);
47 void reallocchars(void);
48 /* function prototypes */
51 long chars, datasets, ith, ctgry, categs;
52 /* spp = number of species
53 chars = number of positions in actual sequences */
54 double freqa, freqc, freqg, freqt, cvi, invarfrac, ttratio, xi, xv,
56 boolean weights, justwts, progress, mulsets, gama, invar, basesequal,
57 usepmb, usejtt, usepam, kimura, similarity, firstset;
61 double rate[maxcategs];
65 long cat[(long)ser - (long)ala + 1], numaa[(long)ser - (long)ala + 1];
69 char infilename[100], outfilename[100], catfilename[100], weightfilename[100];
71 /* Local variables for makedists, propagated globally for c version: */
72 double tt, p, dp, d2p, q, elambdat;
75 /* this jtt matrix decomposition due to Elisabeth Tillier */
76 static double jtteigs[] =
77 {0.0, -0.007031123, -0.006484345, -0.006086499, -0.005514432,
78 -0.00772664, -0.008643413, -0.010620756, -0.009965552, -0.011671808,
79 -0.012222418,-0.004589201, -0.013103714, -0.014048038, -0.003170582,
80 -0.00347935, -0.015311677, -0.016021194, -0.017991454, -0.018911888};
82 static double jttprobs[20][20] =
83 {{0.076999996, 0.051000003, 0.043000004, 0.051999998, 0.019999996, 0.041,
84 0.061999994, 0.073999997, 0.022999999, 0.052000004, 0.090999997, 0.058999988,
85 0.024000007, 0.04, 0.050999992, 0.069, 0.059000006, 0.014000008, 0.032000004,
87 {0.015604455, -0.068062363, 0.020106264, 0.070723273, 0.011702977, 0.009674053,
88 0.074000798, -0.169750458, 0.005560808, -0.008208636, -0.012305869,
89 -0.063730179, -0.005674643, -0.02116828, 0.104586169, 0.016480839, 0.016765139,
90 0.005936994, 0.006046367, -0.0082877},
91 {-0.049778281, -0.007118197, 0.003801272, 0.070749616, 0.047506147,
92 0.006447017, 0.090522425, -0.053620432, -0.008508175, 0.037170603,
93 0.051805545, 0.015413608, 0.019939916, -0.008431976, -0.143511376,
94 -0.052486072, -0.032116542, -0.000860626, -0.02535993, 0.03843545},
95 {-0.028906423, 0.092952047, -0.009615343, -0.067870117, 0.031970392,
96 0.048338335, -0.054396304, -0.135916654, 0.017780083, 0.000129242,
97 0.031267424, 0.116333586, 0.007499746, -0.032153596, 0.033517051,
98 -0.013719269, -0.00347293, -0.003291821, -0.02158326, -0.008862168},
99 {0.037181176, -0.023106564, -0.004482225, -0.029899635, 0.118139633,
100 -0.032298569, -0.04683198, 0.05566988, -0.012622847, 0.002023096,
101 -0.043921088, -0.04792557, -0.003452711, -0.037744513, 0.020822974,
102 0.036580187, 0.02331425, -0.004807711, -0.017504496, 0.01086673},
103 {0.044754061, -0.002503471, 0.019452517, -0.015611487, -0.02152807,
104 -0.013131425, -0.03465365, -0.047928912, 0.020608851, 0.067843095,
105 -0.122130014, 0.002521499, 0.013021646, -0.082891087, -0.061590119,
106 0.016270856, 0.051468938, 0.002079063, 0.081019713, 0.082927944},
107 {0.058917882, 0.007320741, 0.025278141, 0.000357541, -0.002831285,
108 -0.032453034, -0.010177288, -0.069447924, -0.034467324, 0.011422358,
109 -0.128478324, 0.04309667, -0.015319944, 0.113302422, -0.035052393,
110 0.046885372, 0.06185183, 0.00175743, -0.06224497, 0.020282093},
111 {-0.014562092, 0.022522921, -0.007094389, 0.03480089, -0.000326144,
112 -0.124039037, 0.020577906, -0.005056454, -0.081841576, -0.004381786,
113 0.030826152, 0.091261631, 0.008878828, -0.02829487, 0.042718836,
114 -0.011180886, -0.012719227, -0.000753926, 0.048062375, -0.009399129},
115 {0.033789571, -0.013512235, 0.088010984, 0.017580292, -0.006608005,
116 -0.037836971, -0.061344686, -0.034268357, 0.018190209, -0.068484614,
117 0.120024744, -0.00319321, -0.001349477, -0.03000546, -0.073063759,
118 0.081912399, 0.0635245, 0.000197, -0.002481798, -0.09108114},
119 {-0.113947615, 0.019230545, 0.088819683, 0.064832765, 0.001801467,
120 -0.063829682, -0.072001633, 0.018429333, 0.057465965, 0.043901014,
121 -0.048050874, -0.001705918, 0.022637173, 0.017404665, 0.043877902,
122 -0.017089594, -0.058489485, 0.000127498, -0.029357194, 0.025943972},
123 {0.01512923, 0.023603725, 0.006681954, 0.012360216, -0.000181447,
124 -0.023011838, -0.008960024, -0.008533239, 0.012569835, 0.03216118,
125 0.061986403, -0.001919083, -0.1400832, -0.010669741, -0.003919454,
126 -0.003707024, -0.026806029, -0.000611603, -0.001402648, 0.065312824},
127 {-0.036405351, 0.020816769, 0.011408213, 0.019787053, 0.038897829,
128 0.017641789, 0.020858533, -0.006067252, 0.028617353, -0.064259496,
129 -0.081676567, 0.024421823, -0.028751676, 0.07095096, -0.024199434,
130 -0.007513119, -0.028108766, -0.01198095, 0.111761119, -0.076198809},
131 {0.060831772, 0.144097327, -0.069151377, 0.023754576, -0.003322955,
132 -0.071618574, 0.03353154, -0.02795295, 0.039519769, -0.023453968,
133 -0.000630308, -0.098024591, 0.017672997, 0.003813378, -0.009266499,
134 -0.011192111, 0.016013873, -0.002072968, -0.010022044, -0.012526904},
135 {-0.050776604, 0.092833081, 0.044069596, 0.050523021, -0.002628417,
136 0.076542572, -0.06388631, -0.00854892, -0.084725311, 0.017401063,
137 -0.006262541, -0.094457679, -0.002818678, -0.0044122, -0.002883973,
138 0.028729685, -0.004961596, -0.001498627, 0.017994575, -0.000232779},
139 {-0.01894566, -0.007760205, -0.015160993, -0.027254587, 0.009800903,
140 -0.013443561, -0.032896517, -0.022734138, -0.001983861, 0.00256111,
141 0.024823166, -0.021256768, 0.001980052, 0.028136263, -0.012364384,
142 -0.013782446, -0.013061091, 0.111173981, 0.021702122, 0.00046654},
143 {-0.009444193, -0.042106824, -0.02535015, -0.055125574, 0.006369612,
144 -0.02945416, -0.069922064, -0.067221068, -0.003004999, 0.053624311,
145 0.128862984, -0.057245803, 0.025550508, 0.087741073, -0.001119043,
146 -0.012036202, -0.000913488, -0.034864475, 0.050124813, 0.055534723},
147 {0.145782464, -0.024348311, -0.031216873, 0.106174443, 0.00202862,
148 0.02653866, -0.113657267, -0.00755018, 0.000307232, -0.051241158,
149 0.001310685, 0.035275877, 0.013308898, 0.002957626, -0.002925034,
150 -0.065362319, -0.071844582, 0.000475894, -0.000112419, 0.034097762},
151 {0.079840455, 0.018769331, 0.078685899, -0.084329807, -0.00277264,
152 -0.010099754, 0.059700608, -0.019209715, -0.010442992, -0.042100476,
153 -0.006020556, -0.023061786, 0.017246106, -0.001572858, -0.006703785,
154 0.056301316, -0.156787357, -0.000303638, 0.001498195, 0.051363455},
155 {0.049628261, 0.016475144, 0.094141653, -0.04444633, 0.005206131,
156 -0.001827555, 0.02195624, 0.013066683, -0.010415582, -0.022338403,
157 0.007837197, -0.023397671, -0.002507095, 0.005177694, 0.017109561,
158 -0.202340113, 0.069681441, 0.000120736, 0.002201146, 0.004670849},
159 {0.089153689, 0.000233354, 0.010826822, -0.004273519, 0.001440618,
160 0.000436077, 0.001182351, -0.002255508, -0.000700465, 0.150589876,
161 -0.003911914, -0.00050154, -0.004564983, 0.00012701, -0.001486973,
162 -0.018902754, -0.054748555, 0.000217377, -0.000319302, -0.162541651}};
164 /* PMB matrix decomposition courtesy of Elisabeth Tillier */
165 static double pmbeigs[] =
166 {0.0000001586972220,-1.8416770496147100, -1.6025046986139100,-1.5801012515121300,
167 -1.4987794099715900,-1.3520794233801900,-1.3003469390479700,-1.2439503327631300,
168 -1.1962574080244200,-1.1383730501367500,-1.1153278910708000,-0.4934843510654760,
169 -0.5419014550215590,-0.9657997830826700,-0.6276075673757390,-0.6675927795018510,
170 -0.6932641383465870,-0.8897872681859630,-0.8382698977371710,-0.8074694642446040};
171 static double pmbprobs[20][20] =
172 {{0.0771762457248147,0.0531913844998640,0.0393445076407294,0.0466756566755510,
173 0.0286348361997465,0.0312327748383639,0.0505410248721427,0.0767106611472993,
174 0.0258916271688597,0.0673140562194124,0.0965705469252199,0.0515979465932174,
175 0.0250628079438675,0.0503492018628350,0.0399908189418273,0.0641898881894471,
176 0.0517539616710987,0.0143507440546115,0.0357994592438322,0.0736218495862984},
177 {0.0368263046116572,-0.0006728917107827,0.0008590805287740,-0.0002764255356960,
178 0.0020152937187455,0.0055743720652960,0.0003213317669367,0.0000449190281568,
179 -0.0004226254397134,0.1805040629634510,-0.0272246813586204,0.0005904606533477,
180 -0.0183743200073889,-0.0009194625608688,0.0008173657533167,-0.0262629806302238,
181 0.0265738757209787,0.0002176606241904,0.0021315644838566,-0.1823229927207580},
182 {-0.0194800075560895,0.0012068088610652,-0.0008803318319596,-0.0016044273960017,
183 -0.0002938633803197,-0.0535796754602196,0.0155163896648621,-0.0015006360762140,
184 0.0021601372013703,0.0268513218744797,-0.1085292493742730,0.0149753083138452,
185 0.1346457366717310,-0.0009371698759829,0.0013501708044116,0.0346352293103622,
186 -0.0276963770242276,0.0003643142783940,0.0002074817333067,-0.0174108903914110},
187 {0.0557839400850153,0.0023271577185437,0.0183481103396687,0.0023339480096311,
188 0.0002013267015151,-0.0227406863569852,0.0098644845475047,0.0064721276774396,
189 0.0001389408104210,-0.0473713878768274,-0.0086984445005797,0.0026913674934634,
190 0.0283724052562196,0.0001063665179457,0.0027442574779383,-0.1875312134708470,
191 0.1279864877057640,0.0005103347834563,0.0003155113168637,0.0081451082759554},
192 {0.0037510125027265,0.0107095920636885,0.0147305410328404,-0.0112351252180332,
193 -0.0001500408626446,-0.1523450933729730,0.0611532413339872,-0.0005496748939503,
194 0.0048714378736644,-0.0003826320053999,0.0552010244407311,0.0482555671001955,
195 -0.0461664995115847,-0.0021165008617978,-0.0004574454232187,0.0233755883688949,
196 -0.0035484915422384,0.0009090698422851,0.0013840637687758,-0.0073895139302231},
197 {-0.0111512564930024,0.1025460064723080,0.0396772456883791,-0.0298408501361294,
198 -0.0001656742634733,-0.0079876311843289,0.0712644184507945,-0.0010780604625230,
199 -0.0035880882043592,0.0021070399334252,0.0016716329894279,-0.1810123023850110,
200 0.0015141703608724,-0.0032700852781804,0.0035503782441679,0.0118634302028026,
201 0.0044561606458028,-0.0001576678495964,0.0023470722225751,-0.0027457045397157},
202 {0.1474525743949170,-0.0054432538500293,0.0853848892349828,-0.0137787746207348,
203 -0.0008274830358513,0.0042248844582553,0.0019556229305563,-0.0164191435175148,
204 -0.0024501858854849,0.0120908948084233,-0.0381456105972653,0.0101271614855119,
205 -0.0061945941321859,0.0178841099895867,-0.0014577779202600,-0.0752120602555032,
206 -0.1426985695849920,0.0002862275078983,-0.0081191734261838,0.0313401149422531},
207 {0.0542034611735289,-0.0078763926211829,0.0060433542506096,0.0033396210615510,
208 0.0013965072374079,0.0067798903832256,-0.0135291136622509,-0.0089982442731848,
209 -0.0056744537593887,-0.0766524225176246,0.1881210263933930,-0.0065875518675173,
210 0.0416627569300375,-0.0953804133524747,-0.0012559228448735,0.0101622644292547,
211 -0.0304742453119050,0.0011702318499737,0.0454733434783982,-0.1119239362388150},
212 {0.1069409037912470,0.0805064400880297,-0.1127352030714600,0.1001181253523260,
213 -0.0021480427488769,-0.0332884841459003,-0.0679837575848452,-0.0043812841356657,
214 0.0153418716846395,-0.0079441315103188,-0.0121766182046363,-0.0381127991037620,
215 -0.0036338726532673,0.0195324059593791,-0.0020165963699984,-0.0061222685010268,
216 -0.0253761448771437,-0.0005246410999057,-0.0112205170502433,0.0052248485517237},
217 {-0.0325247648326262,0.0238753651653669,0.0203684886605797,0.0295666232678825,
218 -0.0003946714764213,-0.0157242718469554,-0.0511737848084862,0.0084725632040180,
219 -0.0167068828528921,0.0686962159427527,-0.0659702890616198,-0.0014289912494271,
220 -0.0167000964093416,-0.1276689083678200,0.0036575057830967,-0.0205958145531018,
221 0.0000368919612829,0.0014413626622426,0.1064360941926030,0.0863372661517408},
222 {-0.0463777468104402,0.0394712148670596,0.1118686750747160,0.0440711686389031,
223 -0.0026076286506751,-0.0268454015202516,-0.1464943067133240,-0.0137514051835380,
224 -0.0094395514284145,-0.0144124844774228,0.0249103379323744,-0.0071832157138676,
225 0.0035592787728526,0.0415627419826693,0.0027040097365669,0.0337523666612066,
226 0.0316121324137152,-0.0011350177559026,-0.0349998884574440,-0.0302651879823361},
227 {0.0142360925194728,0.0413145623127025,0.0324976427846929,0.0580930922002398,
228 -0.0586974207121084,0.0202001168873069,0.0492204086749069,0.1126593173463060,
229 0.0116620013776662,-0.0780333711712066,-0.1109786767320410,0.0407775100936731,
230 -0.0205013161312652,-0.0653458585025237,0.0347351829703865,0.0304448983224773,
231 0.0068813748197884,-0.0189002309261882,-0.0334507528405279,-0.0668143558699485},
232 {-0.0131548829657936,0.0044244322828034,-0.0050639951827271,-0.0038668197633889,
233 -0.1536822386530220,0.0026336969165336,0.0021585651200470,-0.0459233839062969,
234 0.0046854727140565,0.0393815434593599,0.0619554007991097,0.0027456299925622,
235 0.0117574347936383,0.0373018612990383,0.0024818527553328,-0.0133956606027299,
236 -0.0020457128424105,0.0154178819990401,0.0246524142683911,0.0275363065682921},
237 {-0.1542307272455030,0.0364861558267547,-0.0090880407008181,0.0531673937889863,
238 0.0157585615170580,0.0029986538457297,0.0180194047699875,0.0652152443589317,
239 0.0266842840376180,0.0388457366405908,0.0856237634510719,0.0126955778952183,
240 0.0099593861698250,-0.0013941794862563,0.0294065511237513,-0.1151906949298290,
241 -0.0852991447389655,0.0028699120202636,-0.0332087026659522,0.0006811857297899},
242 {0.0281300736924501,-0.0584072081898638,-0.0178386569847853,-0.0536470338171487,
243 -0.0186881656029960,-0.0240008730656106,-0.0541064820498883,0.2217137098936020,
244 -0.0260500001542033,0.0234505236798375,0.0311127151218573,-0.0494139126682672,
245 0.0057093465049849,0.0124937286655911,-0.0298322975915689,0.0006520211333102,
246 -0.0061018680727128,-0.0007081999479528,-0.0060523759094034,0.0215845995364623},
247 {0.0295321046399105,-0.0088296411830544,-0.0065057049917325,-0.0053478115612781,
248 -0.0100646496794634,-0.0015473619084872,0.0008539960632865,-0.0376381933046211,
249 -0.0328135588935604,0.0672161874239480,0.0667626853916552,-0.0026511651464901,
250 0.0140451514222062,-0.0544836996133137,0.0427485157912094,0.0097455780205802,
251 0.0177309072915667,-0.0828759701187452,-0.0729504795471370,0.0670731961252313},
252 {0.0082646581043963,-0.0319918630534466,-0.0188454445200422,-0.0374976353856606,
253 0.0037131290686848,-0.0132507796987883,-0.0306958830735725,-0.0044119395527308,
254 -0.0140786756619672,-0.0180512599925078,-0.0208243802903953,-0.0232202769398931,
255 -0.0063135878270273,0.0110442171178168,0.1824538048228460,-0.0006644614422758,
256 -0.0069909097436659,0.0255407650654681,0.0099119399501151,-0.0140911517070698},
257 {0.0261344441524861,-0.0714454044548650,0.0159436926233439,0.0028462736216688,
258 -0.0044572637889080,-0.0089474834434532,-0.0177570282144517,-0.0153693244094452,
259 0.1160919467206400,0.0304911481385036,0.0047047513411774,-0.0456535116423972,
260 0.0004491494948617,-0.0767108879444462,-0.0012688533741441,0.0192445965934123,
261 0.0202321954782039,0.0281039933233607,-0.0590403018490048,0.0364080426546883},
262 {0.0115826306265004,0.1340228176509380,-0.0236200652949049,-0.1284484655137340,
263 -0.0004742338006503,0.0127617346949511,-0.0428560878860394,0.0060030732454125,
264 0.0089182609926781,0.0085353834972860,0.0048464809638033,0.0709740071429510,
265 0.0029940462557054,-0.0483434904493132,-0.0071713680727884,-0.0036840391887209,
266 0.0031454003250096,0.0246243550241551,-0.0449551277644180,0.0111449232769393},
267 {0.0140356721886765,-0.0196518236826680,0.0030517022326582,0.0582672093364850,
268 -0.0000973895685457,0.0021704767224292,0.0341806268602705,-0.0152035987563018,
269 -0.0903198657739177,0.0259623214586925,0.0155832497882743,-0.0040543568451651,
270 0.0036477631918247,-0.0532892744763217,-0.0142569373662724,0.0104500681408622,
271 0.0103483945857315,0.0679534422398752,-0.0768068882938636,0.0280289727046158}}
274 static double pameigs[] = {0.0, -0.002350753691875762, -0.002701991863800379,
275 -0.002931612442853115, -0.004262492032364507, -0.005395980482561625,
276 -0.007141172690079523, -0.007392844756151318, -0.007781761342200766,
277 -0.00810032066366362, -0.00875299712761124, -0.01048227332164386,
278 -0.01109594097332267, -0.01298616073142234, -0.01342036228188581,
279 -0.01552599145527578, -0.01658762802054814, -0.0174893445623765,
280 -0.01933280832903272, -0.02206353522613025};
282 static double pamprobs[20][20] =
283 {{0.087683339901135, 0.04051291829598762, 0.04087846315185977,
284 0.04771603459744777, 0.03247095396561266, 0.03784612688594957,
285 0.0504933695604875, 0.0898249006830755, 0.03285885059543713,
286 0.0357514442352119, 0.0852464099207521, 0.07910313444070642,
287 0.01488243946396588, 0.04100101908956829, 0.05158026947089499,
288 0.06975497205982451, 0.05832757042475474, 0.00931264523877807,
289 0.03171540880870517, 0.06303972920984541},
290 {0.01943453646811026, -0.004492574160484092, 0.007694891061220776,
291 0.01278399096887701, 0.0106157418450234, 0.007542140341575122,
292 0.01326994069032819, 0.02615565199894889, 0.003123125764490066,
293 0.002204507682495444, -0.004782898215768979, 0.01204241965177619,
294 0.0007847400096924341, -0.03043626073172116, 0.01221202591902536,
295 0.01100527004684405, 0.01116495631339549, -0.0925364931988571,
296 -0.02622065387931562, 0.00843494142432107},
297 {0.01855357100209072, 0.01493642835763868, 0.0127983090766285,
298 0.0200533250704364, -0.1681898360107787, 0.01551657969909255,
299 0.02128060163107209, 0.03100633591848964, 0.00845480845269879,
300 0.000927149370785571, 0.00937207565817036, 0.03490557769673472,
301 0.00300443019551563, -0.02590837220264415, 0.01329376859943192,
302 0.006854110889741407, 0.01102593860528263, 0.003360844186685888,
303 -0.03459712356647764, 0.003351477369404443},
304 {0.02690642688200102, 0.02131745801890152, 0.0143626616005213,
305 0.02405101425725929, 0.05041008641436849, 0.01430925051050233,
306 0.02362114036816964, 0.04688381789373886, 0.005250115453626377,
307 -0.02040112168595516, -0.0942720776915669, 0.03773004996758644,
308 -0.00822831940782616, -0.1164872809439224, 0.02286281877257392,
309 0.02849551240669926, 0.01468856796295663, 0.02377110964207936,
310 -0.094380545436577, -0.02089068498518036},
311 {0.00930172577225213, 0.01493463068441099, 0.020186920775608,
312 0.02892154953912524, -0.01224593358361567, 0.01404228329986624,
313 0.02671186617119041, 0.04537535161795231, 0.02229995804098249,
314 -0.04635704133961575, -0.1966910360247138, 0.02796648065439046,
315 -0.02263484732621436, 0.0440490503242072, 0.01148782948302166,
316 0.01989170531824069, 0.001306805142981245, -0.005676690969116321,
317 0.07680476281625202, -0.07967537039721849},
318 {0.06602274245435476, -0.0966661981471856, -0.005241648783844579,
319 0.00859135188171146, -0.007762129660943368, -0.02888965572526196,
320 0.003592291525888222, 0.1668410669287673, -0.04082039290551406,
321 0.005233775047553415, -0.01758244726137135, -0.1493955762326898,
322 -0.00855819137835548, 0.004211419253492328, 0.01929306335052688,
323 0.03008056746359405, 0.0190444422412472, 0.005577189741419315,
324 0.0000874156155112068, 0.02634091459108298},
325 {0.01933897472880726, 0.05874583569377844, -0.02293534606228405,
326 -0.07206314017962175, -0.004580681581546643, -0.0628814337610561,
327 -0.0850783812795136, 0.07988417636610614, -0.0852798990133397,
328 0.01649047166155952, -0.05416647263757423, 0.1089834536254064,
329 0.005093403979413865, 0.02520300254161142, 0.0005951431406455604,
330 0.02441251821224675, 0.02796099482240553, -0.002574933994926502,
331 -0.007172237553012804, 0.03002455129086954},
332 {0.04041118479094272, -0.002476225672095412, -0.01494505811263243,
333 -0.03759443758599911, -0.00892246902492875, -0.003634714029239211,
334 -0.03085671837973749, -0.126176309029931, 0.005814031139083794,
335 0.01313561962646063, -0.04760487162503322, -0.0490563712725484,
336 -0.005082243450421558, -0.01213634309383557, 0.1806666927079249,
337 0.02111663336185495, 0.02963486860587087, -0.0000175020101657785,
338 0.01197155383597686, 0.0357526792184636},
339 {-0.01184769557720525, 0.01582776076338872, -0.006570708266564639,
340 -0.01471915653734024, 0.00894343616503608, 0.00562664968033149,
341 -0.01465878888356943, 0.05365282692645818, 0.00893509735776116,
342 -0.05879312944436473, 0.0806048683392995, -0.007722897986905326,
343 -0.001819943882718859, 0.0942535573077267, 0.07483883782251654,
344 0.004354639673913651, -0.02828804845740341, -0.001318222184691827,
345 -0.07613149604246563, -0.1251675867732172},
346 {0.00834167031558193, -0.01509357596974962, 0.007098172811092488,
347 0.03127677418040319, 0.001992448468465455, 0.00915441566808454,
348 0.03430175973499201, -0.0730648147535803, -0.001402707145575659,
349 0.04780949194330815, -0.1115035603461273, -0.01292297197609604,
350 -0.005056270550868528, 0.1112053349612027, -0.03801929822379964,
351 -0.001191241001736563, 0.01872874622910247, 0.0005314214903865993,
352 -0.0882576318311789, 0.07607183599610171},
353 {-0.01539460099727769, 0.04988596184297883, -0.01187240760647617,
354 -0.06987843637091853, -0.002490472846497859, 0.01009857892494956,
355 -0.07473588067847209, 0.0906009925879084, 0.1243612446505172,
356 0.02152806401345371, -0.03504879644860233, -0.06680752427613573,
357 -0.005574485153629651, 0.001518282948127752, -0.01999168507510701,
358 -0.01478606199529457, -0.02203749419458996, -0.00132680708294333,
359 -0.01137505997867614, 0.05332658773667142},
360 {-0.06104378736432388, 0.0869446603393548, -0.03298331234537257,
361 0.03128515657456024, 0.003906358569208259, 0.03578694104193928,
362 0.06241936133189683, 0.06182827284921748, -0.05566564263245907,
363 0.02640868588189002, -0.01349751243059039, -0.05507866642582638,
364 -0.006671347738489326, -0.001470096466016046, 0.05185743641479938,
365 -0.07494697511168257, -0.1175185439057584, -0.001188074094105709,
366 0.00937934805737347, 0.05024773745437657},
367 {-0.07252555582124737, -0.116554459356382, 0.003605361887406413,
368 -0.00836518656029184, 0.004615715410745561, 0.005105376617651312,
369 -0.00944938657024391, 0.05602449420950007, 0.02722719610561933,
370 0.01959357494748446, -0.0258655103753962, 0.1440733975689835,
371 0.01446782819722976, 0.003718896062070054, 0.05825843045655135,
372 -0.06230154142733073, -0.07833704962300169, 0.003160836143568724,
373 -0.001169873777936648, 0.03471745590503304},
374 {-0.03204352258752698, 0.01019272923862322, 0.04509668708733181,
375 0.05756522429120813, -0.0004601149081726732, -0.0984718150777423,
376 -0.01107826100664925, -0.005680277810520585, 0.01962359392320817,
377 0.01550006899131986, 0.05143956925922197, 0.02462476682588468,
378 -0.0888843861002653, -0.00171553583659411, 0.01606331750661664,
379 0.001176847743518958, -0.02070972978912828, -0.000341523293579971,
380 -0.002654732745607882, 0.02075709428885848},
381 {0.03595199666430258, -0.02800219615234468, -0.04341570015493925,
382 -0.0748275906176658, 0.0001051403676377422, 0.1137431321746627,
383 0.005852087565974318, 0.003443037513847801, -0.02481931657706633,
384 -0.003651181839831423, 0.03195794176786321, 0.04135411406392523,
385 -0.07562030263210619, 0.001769332364699, -0.01984381173403915,
386 -0.005029750745010152, 0.02649253902476472, 0.000518085571702734,
387 0.001062936684474851, 0.01295950668914449},
388 {-0.16164552322896, -0.0006050035060464324, 0.0258380054414968,
389 0.003188424740960557, -0.0002058911341821877, 0.03157555987384681,
390 -0.01678913462596107, 0.03096216145389774, -0.0133791110666919,
391 0.1125249625204277, -0.00769017706442472, -0.02653938062180483,
392 -0.002555329863523985, -0.00861833362947954, 0.01775148884754278,
393 0.02529310679774722, 0.0826243417011238, -0.0001036728183032624,
394 0.001963562313294209, -0.0935900561309786},
395 {0.1652394174588469, -0.002814245280784351, -0.0328982001821263,
396 -0.02000104712964131, 0.0002208121995725443, -0.02733462178511839,
397 0.02648078162927627, -0.01788316626401427, 0.01630747623755998,
398 0.1053849023838147, -0.005447706553811218, 0.01810876922536839,
399 -0.001808914710282444, -0.007687912115607397, -0.01332593672114388,
400 -0.02110750894891371, -0.07456116592983384, 0.000219072589592394,
401 0.001270886972191055, -0.1083616930749109},
402 {0.02453279389716254, -0.005820072356487439, 0.100260287284095,
403 0.01277522280305745, -0.003184943445296999, 0.05814689527984152,
404 -0.0934012278200201, -0.03017986487349484, -0.03136625380994165,
405 0.00988668352785117, -0.00358900410973142, -0.02017443675004764,
406 0.000915384582922184, -0.001460963415183106, -0.01370112443251124,
407 0.1130040979284457, -0.1196161771323699, -0.0005800211204222045,
408 -0.0006153403201024954, 0.00416806428223025},
409 {-0.0778089244252535, -0.007055161182430869, -0.0349307504860869,
410 -0.0811915584276571, -0.004689825871599125, -0.03726108871471753,
411 0.1072225647141469, -0.00917015113070944, 0.01381628985996913,
412 -0.00123227881492089, 0.001815954515275675, 0.005708744099349901,
413 -0.0001448985044877925, -0.001306578795561384, -0.006992743514185243,
414 0.1744720240732789, -0.05353628497814023, -0.0007613684227234787,
415 -0.0003550282315997644, 0.01340106423804634},
416 {-0.0159527329868513, -0.007622151568160798, -0.1389875105184963,
417 0.1165051999914764, -0.002217810389087748, 0.01550003226513692,
418 -0.07427664222230566, -0.003371438498619264, 0.01385754771325365,
419 0.004759020167383304, 0.001624078805220564, 0.02011638303109029,
420 -0.001717827082842178, -0.0007424036708598594, -0.003978884451898934,
421 0.0866418927301209, -0.01280817739158123, -0.00023039242454603,
422 0.002309205802479111, 0.0005926106991001195}};
425 void protdist_uppercase(Char *ch)
427 (*ch) = (isupper(*ch) ? (*ch) : toupper(*ch));
428 } /* protdist_uppercase */
431 void protdist_inputnumbers()
433 /* input the numbers of species and of characters */
436 fscanf(infile, "%ld%ld", &spp, &chars);
439 fprintf(outfile, "%2ld species, %3ld positions\n\n", spp, chars);
440 gnode = (aas **)Malloc(spp * sizeof(aas *));
442 for (i = 0; i < spp; i++)
443 gnode[i] = (aas *)Malloc(chars * sizeof(aas ));
445 weight = (steparray)Malloc(chars*sizeof(long));
446 oldweight = (steparray)Malloc(chars*sizeof(long));
447 category = (steparray)Malloc(chars*sizeof(long));
448 d = (double **)Malloc(spp*sizeof(double *));
449 nayme = (naym *)Malloc(spp*sizeof(naym));
451 for (i = 0; i < spp; ++i)
452 d[i] = (double *)Malloc(spp*sizeof(double));
453 } /* protdist_inputnumbers */
458 /* interactively set options */
459 long loopcount, loopcount2;
465 fprintf(outfile, "\nProtein distance algorithm, version %s\n\n",VERSION);
473 whichcode = universal;
491 printf("\nProtein distance algorithm, version %s\n\n",VERSION);
492 printf("Settings for this run:\n");
493 printf(" P Use JTT, PMB, PAM, Kimura, categories model? %s\n",
494 usejtt ? "Jones-Taylor-Thornton matrix" :
495 usepmb ? "Henikoff/Tillier PMB matrix" :
496 usepam ? "Dayhoff PAM matrix" :
497 kimura ? "Kimura formula" :
498 similarity ? "Similarity table" : "Categories model");
499 if (!kimura && !similarity) {
500 printf(" G Gamma distribution of rates among positions?");
505 printf(" Gamma+Invariant\n");
510 printf(" C One category of substitution rates?");
511 if (!ctgry || categs == 1)
514 printf(" %ld categories\n", categs);
515 printf(" W Use weights for positions?");
520 if (!(usejtt || usepmb || usepam || kimura || similarity)) {
521 printf(" U Use which genetic code? %s\n",
522 (whichcode == universal) ? "Universal" :
523 (whichcode == ciliate) ? "Ciliate" :
524 (whichcode == mito) ? "Universal mitochondrial" :
525 (whichcode == vertmito) ? "Vertebrate mitochondrial" :
526 (whichcode == flymito) ? "Fly mitochondrial" :
527 (whichcode == yeastmito) ? "Yeast mitochondrial" : "");
528 printf(" A Which categorization of amino acids? %s\n",
529 (whichcat == chemical) ? "Chemical" :
530 (whichcat == george) ? "George/Hunt/Barker" : "Hall");
532 printf(" E Prob change category (1.0=easy):%8.4f\n",ease);
533 printf(" T Transition/transversion ratio:%7.3f\n",ttratio);
534 printf(" F Base Frequencies:");
538 printf("%7.3f%6.3f%6.3f%6.3f\n", freqa, freqc, freqg, freqt);
540 printf(" M Analyze multiple data sets?");
542 printf(" Yes, %2ld %s\n", datasets,
543 (justwts ? "sets of weights" : "data sets"));
546 printf(" I Input sequences interleaved? %s\n",
547 (interleaved ? "Yes" : "No, sequential"));
548 printf(" 0 Terminal type (IBM PC, ANSI)? %s\n",
550 ansi ? "ANSI" : "(none)");
551 printf(" 1 Print out the data at start of run %s\n",
552 (printdata ? "Yes" : "No"));
553 printf(" 2 Print indications of progress of run %s\n",
554 progress ? "Yes" : "No");
555 printf("\nAre these settings correct? (type Y or the letter for one to change)\n");
561 protdist_uppercase(&ch);
564 if (((strchr("CPGMWI120",ch) != NULL) && (usejtt || usepmb || usepam)) ||
565 ((strchr("CPMWI120",ch) != NULL) && (kimura || similarity)) ||
566 ((strchr("CUAPGETFMWI120",ch) != NULL) &&
567 (! (usejtt || usepmb || usepam || kimura || similarity)))) {
571 printf("Which genetic code?\n");
572 printf(" type for\n\n");
573 printf(" U Universal\n");
574 printf(" M Mitochondrial\n");
575 printf(" V Vertebrate mitochondrial\n");
576 printf(" F Fly mitochondrial\n");
577 printf(" Y Yeast mitochondrial\n\n");
580 printf("type U, M, V, F, or Y\n");
581 scanf("%c%*[^\n]", &ch);
585 protdist_uppercase(&ch);
586 countup(&loopcount2, 10);
587 } while (ch != 'U' && ch != 'M' && ch != 'V' && ch != 'F' && ch != 'Y');
591 whichcode = universal;
599 whichcode = vertmito;
607 whichcode = yeastmito;
614 "Which of these categorizations of amino acids do you want to use:\n\n");
616 " all have groups: (Glu Gln Asp Asn), (Lys Arg His), (Phe Tyr Trp)\n");
618 printf("George/Hunt/Barker:");
619 printf(" (Cys), (Met Val Leu Ileu), (Gly Ala Ser Thr Pro)\n");
620 printf("Chemical: ");
621 printf(" (Cys Met), (Val Leu Ileu Gly Ala Ser Thr), (Pro)\n");
623 printf(" (Cys), (Met Val Leu Ileu), (Gly Ala Ser Thr), (Pro)\n\n");
624 printf("Which do you want to use (type C, H, or G)\n");
627 scanf("%c%*[^\n]", &ch);
631 protdist_uppercase(&ch);
632 countup(&loopcount2, 10);
633 } while (ch != 'C' && ch != 'H' && ch != 'G');
654 initcategs(categs, rate);
690 if (!(gama || invar))
705 printf("Ease of changing category of amino acid?\n");
708 printf(" (1.0 if no difficulty of changing,\n");
709 printf(" less if less easy. Can't be negative\n");
710 scanf("%lf%*[^\n]", &ease);
712 countup(&loopcount2, 10);
713 } while (ease > 1.0 || ease < 0.0);
719 printf("Transition/transversion ratio?\n");
720 scanf("%lf%*[^\n]", &ttratio);
722 countup(&loopcount2, 10);
723 } while (ttratio < 0.0);
730 printf("Frequencies of bases A,C,G,T ?\n");
731 scanf("%lf%lf%lf%lf%*[^\n]", &freqa, &freqc, &freqg, &freqt);
733 if (fabs(freqa + freqc + freqg + freqt - 1.0) >= 1.0e-3)
734 printf("FREQUENCIES MUST SUM TO 1\n");
735 countup(&loopcount2, 10);
736 } while (fabs(freqa + freqc + freqg + freqt - 1.0) >= 1.0e-3);
742 printf("Multiple data sets or multiple weights?");
745 printf(" (type D or W)\n");
746 scanf("%c%*[^\n]", &ch2);
751 countup(&loopcount2, 10);
752 } while ((ch2 != 'W') && (ch2 != 'D'));
753 justwts = (ch2 == 'W');
755 justweights(&datasets);
757 initdatasets(&datasets);
762 interleaved = !interleaved;
776 printdata = !printdata;
780 progress = !progress;
784 if (strchr("CUAPGETFMWI120",ch) == NULL)
785 printf("Not a possible option!\n");
787 printf("That option not allowed with these settings\n");
788 printf("\nPress Enter or Return key to continue\n");
792 countup(&loopcount, 100);
798 "\nCoefficient of variation of substitution rate among positions (must be positive)\n");
800 " In gamma distribution parameters, this is 1/(square root of alpha)\n");
801 scanf("%lf%*[^\n]", &cvi);
803 countup(&loopcount, 10);
804 } while (cvi <= 0.0);
805 cvi = 1.0 / (cvi * cvi);
810 printf("Fraction of invariant positions?\n");
811 scanf("%lf%*[^\n]", &invarfrac);
813 countup (&loopcount, 10);
814 } while ((invarfrac <= 0.0) || (invarfrac >= 1.0));
821 /* calculations related to transition-transversion ratio */
822 double aa, bb, freqr, freqy, freqgr, freqty;
824 freqr = freqa + freqg;
825 freqy = freqc + freqt;
826 freqgr = freqg / freqr;
827 freqty = freqt / freqy;
828 aa = ttratio * freqr * freqy - freqa * freqg - freqc * freqt;
829 bb = freqa * freqgr + freqc * freqty;
832 if (xi <= 0.0 && xi >= -epsilon)
835 printf("THIS TRANSITION-TRANSVERSION RATIO IS IMPOSSIBLE WITH");
836 printf(" THESE BASE FREQUENCIES\n");
843 /* initializes variables */
844 protdist_inputnumbers();
850 void printcategories()
851 { /* print out list of categories of positions */
854 fprintf(outfile, "Rate categories\n\n");
855 for (i = 1; i <= nmlngth + 3; i++)
857 for (i = 1; i <= chars; i++) {
858 fprintf(outfile, "%ld", category[i - 1]);
861 for (j = 1; j <= nmlngth + 3; j++)
863 } else if (i % 10 == 0)
866 fprintf(outfile, "\n\n");
867 } /* printcategories */
869 void reallocchars(void)
876 for (i = 0; i < spp; i++) {
878 gnode[i] = (aas *)Malloc(chars * sizeof(aas ));
880 weight = (steparray)Malloc(chars*sizeof(long));
881 oldweight = (steparray)Malloc(chars*sizeof(long));
882 category = (steparray)Malloc(chars*sizeof(long));
886 { /* input the information on the options */
889 if (!firstset && !justwts) {
890 samenumsp(&chars, ith);
892 } if (firstset || !justwts) {
893 for (i = 0; i < chars; i++) {
899 /* if (!justwts && weights) {*/
900 if (justwts || weights)
901 inputweights(chars, oldweight, &weights);
904 if (usejtt && printdata)
905 fprintf(outfile, " Jones-Taylor-Thornton model distance\n");
906 if (usepmb && printdata)
907 fprintf(outfile, " Henikoff/Tillier PMB model distance\n");
908 if (usepam && printdata)
909 fprintf(outfile, " Dayhoff PAM model distance\n");
910 if (kimura && printdata)
911 fprintf(outfile, " Kimura protein distance\n");
912 if (!(usejtt || usepmb || usepam || kimura || similarity) && printdata)
913 fprintf(outfile, " Categories model distance\n");
915 fprintf(outfile, " \n Table of similarity between sequences\n");
916 if ((ctgry && categs > 1) && (firstset || !justwts)) {
917 inputcategs(0, chars, category, categs, "ProtDist");
919 printcategs(outfile, chars, category, "Position categories");
920 } else if (printdata && (categs > 1)) {
921 fprintf(outfile, "\nPosition category Rate of change\n\n");
922 for (i = 1; i <= categs; i++)
923 fprintf(outfile, "%15ld%13.3f\n", i, rate[i - 1]);
927 if (weights && printdata)
928 printweights(outfile, 0, chars, oldweight, "Positions");
932 void protdist_inputdata()
934 /* input the names and sequences for each species */
935 long i, j, k, l, aasread=0, aasnew=0;
937 boolean allread, done;
938 aas aa=0; /* temporary amino acid for input */
942 j = nmlngth + (chars + (chars - 1) / 10) / 2 - 5;
948 fprintf(outfile, "\nName");
949 for (i = 1; i <= j; i++)
951 fprintf(outfile, "Sequences\n");
952 fprintf(outfile, "----");
953 for (i = 1; i <= j; i++)
955 fprintf(outfile, "---------\n\n");
960 /* eat white space -- if the separator line has spaces on it*/
962 charstate = gettc(infile);
963 } while (charstate == ' ' || charstate == '\t');
964 ungetc(charstate, infile);
969 if ((interleaved && aasread == 0) || !interleaved)
976 while (((!done) && (!(eoln(infile) || eoff(infile))))) {
979 while (((j < chars) & (!(eoln(infile) | eoff(infile))))) {
980 charstate = gettc(infile);
981 if (charstate == '\n' || charstate == '\t')
983 if (charstate == ' ' || (charstate >= '0' && charstate <= '9'))
985 protdist_uppercase(&charstate);
986 if ((!isalpha(charstate) && charstate != '.' && charstate != '?' &&
987 charstate != '-' && charstate != '*') || charstate == 'J' ||
988 charstate == 'O' || charstate == 'U' || charstate == '.') {
989 printf("ERROR -- bad amino acid: %c at position %ld of species %3ld\n",
991 if (charstate == '.') {
992 printf(" Periods (.) may not be used as gap characters.\n");
993 printf(" The correct gap character is (-)\n");
1105 gnode[i - 1][j - 1] = aa;
1111 else if (j == chars)
1114 if (interleaved && i == 1)
1117 if ((interleaved && j != aasnew) || ((!interleaved) && j != chars)){
1118 printf("ERROR: SEQUENCES OUT OF ALIGNMENT\n");
1124 allread = (aasread == chars);
1126 allread = (i > spp);
1129 for (i = 1; i <= ((chars - 1) / 60 + 1); i++) {
1130 for (j = 1; j <= spp; j++) {
1131 for (k = 0; k < nmlngth; k++)
1132 putc(nayme[j - 1][k], outfile);
1133 fprintf(outfile, " ");
1137 for (k = (i - 1) * 60 + 1; k <= l; k++) {
1138 if (j > 1 && gnode[j - 1][k - 1] == gnode[0][k - 1])
1141 switch (gnode[j - 1][k - 1]) {
1247 default: /*cases ser1 and ser2 cannot occur*/
1251 putc(charstate, outfile);
1252 if (k % 10 == 0 && k % 60 != 0)
1255 putc('\n', outfile);
1257 putc('\n', outfile);
1259 putc('\n', outfile);
1262 putc('\n', outfile);
1263 } /* protdist_inputdata */
1267 { /* reads the input data */
1269 double sumrates, weightsum;
1272 if(!justwts || firstset)
1273 protdist_inputdata();
1279 for (i = 0; i < chars; i++)
1280 weightsum += oldweight[i];
1282 for (i = 0; i < chars; i++)
1283 sumrates += oldweight[i] * rate[category[i] - 1];
1284 for (i = 0; i < categs; i++)
1285 rate[i] *= weightsum / sumrates;
1291 /* make up table of the code 1 = u, 2 = c, 3 = a, 4 = g */
1295 trans[0][0][0] = phe;
1296 trans[0][0][1] = phe;
1297 trans[0][0][2] = leu;
1298 trans[0][0][3] = leu;
1299 trans[0][1][0] = ser;
1300 trans[0][1][1] = ser;
1301 trans[0][1][2] = ser;
1302 trans[0][1][3] = ser;
1303 trans[0][2][0] = tyr;
1304 trans[0][2][1] = tyr;
1305 trans[0][2][2] = stop;
1306 trans[0][2][3] = stop;
1307 trans[0][3][0] = cys;
1308 trans[0][3][1] = cys;
1309 trans[0][3][2] = stop;
1310 trans[0][3][3] = trp;
1311 trans[1][0][0] = leu;
1312 trans[1][0][1] = leu;
1313 trans[1][0][2] = leu;
1314 trans[1][0][3] = leu;
1315 trans[1][1][0] = pro;
1316 trans[1][1][1] = pro;
1317 trans[1][1][2] = pro;
1318 trans[1][1][3] = pro;
1319 trans[1][2][0] = his;
1320 trans[1][2][1] = his;
1321 trans[1][2][2] = gln;
1322 trans[1][2][3] = gln;
1323 trans[1][3][0] = arg;
1324 trans[1][3][1] = arg;
1325 trans[1][3][2] = arg;
1326 trans[1][3][3] = arg;
1327 trans[2][0][0] = ileu;
1328 trans[2][0][1] = ileu;
1329 trans[2][0][2] = ileu;
1330 trans[2][0][3] = met;
1331 trans[2][1][0] = thr;
1332 trans[2][1][1] = thr;
1333 trans[2][1][2] = thr;
1334 trans[2][1][3] = thr;
1335 trans[2][2][0] = asn;
1336 trans[2][2][1] = asn;
1337 trans[2][2][2] = lys;
1338 trans[2][2][3] = lys;
1339 trans[2][3][0] = ser;
1340 trans[2][3][1] = ser;
1341 trans[2][3][2] = arg;
1342 trans[2][3][3] = arg;
1343 trans[3][0][0] = val;
1344 trans[3][0][1] = val;
1345 trans[3][0][2] = val;
1346 trans[3][0][3] = val;
1347 trans[3][1][0] = ala;
1348 trans[3][1][1] = ala;
1349 trans[3][1][2] = ala;
1350 trans[3][1][3] = ala;
1351 trans[3][2][0] = asp;
1352 trans[3][2][1] = asp;
1353 trans[3][2][2] = glu;
1354 trans[3][2][3] = glu;
1355 trans[3][3][0] = gly;
1356 trans[3][3][1] = gly;
1357 trans[3][3][2] = gly;
1358 trans[3][3][3] = gly;
1359 if (whichcode == mito)
1360 trans[0][3][2] = trp;
1361 if (whichcode == vertmito) {
1362 trans[0][3][2] = trp;
1363 trans[2][3][2] = stop;
1364 trans[2][3][3] = stop;
1365 trans[2][0][2] = met;
1367 if (whichcode == flymito) {
1368 trans[0][3][2] = trp;
1369 trans[2][0][2] = met;
1370 trans[2][3][2] = ser;
1372 if (whichcode == yeastmito) {
1373 trans[0][3][2] = trp;
1374 trans[1][0][2] = thr;
1375 trans[2][0][2] = met;
1378 for (b = ala; (long)b <= (long)val; b = (aas)((long)b + 1)) {
1381 numaa[(long)b - (long)ala] = n;
1384 numaa[(long)ser - (long)ala] = (long)ser1 - (long)(ala) + 1;
1388 void protdist_cats()
1390 /* define categories of amino acids */
1393 /* fundamental subgroups */
1394 cat[0] = 1; /* for alanine */
1395 cat[(long)cys - (long)ala] = 1;
1396 cat[(long)met - (long)ala] = 2;
1397 cat[(long)val - (long)ala] = 3;
1398 cat[(long)leu - (long)ala] = 3;
1399 cat[(long)ileu - (long)ala] = 3;
1400 cat[(long)gly - (long)ala] = 4;
1402 cat[(long)ser - (long)ala] = 4;
1403 cat[(long)thr - (long)ala] = 4;
1404 cat[(long)pro - (long)ala] = 5;
1405 cat[(long)phe - (long)ala] = 6;
1406 cat[(long)tyr - (long)ala] = 6;
1407 cat[(long)trp - (long)ala] = 6;
1408 cat[(long)glu - (long)ala] = 7;
1409 cat[(long)gln - (long)ala] = 7;
1410 cat[(long)asp - (long)ala] = 7;
1411 cat[(long)asn - (long)ala] = 7;
1412 cat[(long)lys - (long)ala] = 8;
1413 cat[(long)arg - (long)ala] = 8;
1414 cat[(long)his - (long)ala] = 8;
1415 if (whichcat == george) {
1416 /* George, Hunt and Barker: sulfhydryl, small hydrophobic, small hydrophilic,
1417 aromatic, acid/acid-amide/hydrophilic, basic */
1418 for (b = ala; (long)b <= (long)val; b = (aas)((long)b + 1)) {
1419 if (cat[(long)b - (long)ala] == 3)
1420 cat[(long)b - (long)ala] = 2;
1421 if (cat[(long)b - (long)ala] == 5)
1422 cat[(long)b - (long)ala] = 4;
1425 if (whichcat == chemical) {
1426 /* Conn and Stumpf: monoamino, aliphatic, heterocyclic,
1427 aromatic, dicarboxylic, basic */
1428 for (b = ala; (long)b <= (long)val; b = (aas)((long)b + 1)) {
1429 if (cat[(long)b - (long)ala] == 2)
1430 cat[(long)b - (long)ala] = 1;
1431 if (cat[(long)b - (long)ala] == 4)
1432 cat[(long)b - (long)ala] = 3;
1435 /* Ben Hall's personal opinion */
1436 if (whichcat != hall)
1438 for (b = ala; (long)b <= (long)val; b = (aas)((long)b + 1)) {
1439 if (cat[(long)b - (long)ala] == 3)
1440 cat[(long)b - (long)ala] = 2;
1442 } /* protdist_cats */
1447 /* Make up transition probability matrix from code and category tables */
1448 long i, j, k, m, n, s, nb1, nb2;
1450 long sub[3], newsub[3];
1453 double TEMP, TEMP1, TEMP2, TEMP3;
1455 for (i = 0; i <= 19; i++) {
1457 for (j = 0; j <= 19; j++)
1464 g[0] = freqc + freqt;
1465 g[1] = freqc + freqt;
1466 g[2] = freqa + freqg;
1467 g[3] = freqa + freqg;
1472 fracchange = xi * (2 * f[0] * f[1] / g[0] + 2 * f[2] * f[3] / g[2]) +
1473 xv * (1 - TEMP * TEMP - TEMP1 * TEMP1 - TEMP2 * TEMP2 - TEMP3 * TEMP3);
1475 for (i = 0; i <= 3; i++) {
1476 for (j = 0; j <= 3; j++) {
1477 for (k = 0; k <= 3; k++) {
1478 if (trans[i][j][k] != stop)
1479 sum += f[i] * f[j] * f[k];
1483 for (i = 0; i <= 3; i++) {
1485 for (j = 0; j <= 3; j++) {
1487 for (k = 0; k <= 3; k++) {
1489 b1 = trans[i][j][k];
1490 for (m = 0; m <= 2; m++) {
1492 for (n = 1; n <= 4; n++) {
1493 memcpy(newsub, sub, sizeof(long) * 3L);
1495 x = f[i] * f[j] * f[k] / (3.0 * sum);
1496 if (((s == 1 || s == 2) && (n == 3 || n == 4)) ||
1497 ((n == 1 || n == 2) && (s == 3 || s == 4)))
1500 x *= xi * f[n - 1] / g[n - 1] + xv * f[n - 1];
1501 b2 = trans[newsub[0] - 1][newsub[1] - 1][newsub[2] - 1];
1503 nb1 = numaa[(long)b1 - (long)ala];
1506 nb2 = numaa[(long)b2 - (long)ala];
1507 if (cat[(long)b1 - (long)ala] != cat[(long)b2 - (long)ala]) {
1508 prob[nb1 - 1][nb2 - 1] += x * ease;
1509 prob[nb1 - 1][nb1 - 1] += x * (1.0 - ease);
1511 prob[nb1 - 1][nb2 - 1] += x;
1513 prob[nb1 - 1][nb1 - 1] += x;
1520 for (i = 0; i <= 19; i++)
1521 prob[i][i] -= pie[i];
1522 for (i = 0; i <= 19; i++) {
1523 for (j = 0; j <= 19; j++)
1524 prob[i][j] /= sqrt(pie[i] * pie[j]);
1526 /* computes pi^(1/2)*B*pi^(-1/2) */
1530 void givens(double (*a)[20], long i, long j, long n, double ctheta,
1531 double stheta, boolean left)
1532 { /* Givens transform at i,j for 1..n with angle theta */
1536 for (k = 0; k < n; k++) {
1538 d = ctheta * a[i - 1][k] + stheta * a[j - 1][k];
1539 a[j - 1][k] = ctheta * a[j - 1][k] - stheta * a[i - 1][k];
1542 d = ctheta * a[k][i - 1] + stheta * a[k][j - 1];
1543 a[k][j - 1] = ctheta * a[k][j - 1] - stheta * a[k][i - 1];
1550 void coeffs(double x, double y, double *c, double *s, double accuracy)
1551 { /* compute cosine and sine of theta */
1554 root = sqrt(x * x + y * y);
1555 if (root < accuracy) {
1565 void tridiag(double (*a)[20], long n, double accuracy)
1566 { /* Givens tridiagonalization */
1570 for (i = 2; i < n; i++) {
1571 for (j = i + 1; j <= n; j++) {
1572 coeffs(a[i - 2][i - 1], a[i - 2][j - 1], &c, &s,accuracy);
1573 givens(a, i, j, n, c, s, true);
1574 givens(a, i, j, n, c, s, false);
1575 givens(eigvecs, i, j, n, c, s, true);
1581 void shiftqr(double (*a)[20], long n, double accuracy)
1582 { /* QR eigenvalue-finder */
1584 double approx, s, c, d, TEMP, TEMP1;
1586 for (i = n; i >= 2; i--) {
1588 TEMP = a[i - 2][i - 2] - a[i - 1][i - 1];
1589 TEMP1 = a[i - 1][i - 2];
1590 d = sqrt(TEMP * TEMP + TEMP1 * TEMP1);
1591 approx = a[i - 2][i - 2] + a[i - 1][i - 1];
1592 if (a[i - 1][i - 1] < a[i - 2][i - 2])
1593 approx = (approx - d) / 2.0;
1595 approx = (approx + d) / 2.0;
1596 for (j = 0; j < i; j++)
1598 for (j = 1; j < i; j++) {
1599 coeffs(a[j - 1][j - 1], a[j][j - 1], &c, &s, accuracy);
1600 givens(a, j, j + 1, i, c, s, true);
1601 givens(a, j, j + 1, i, c, s, false);
1602 givens(eigvecs, j, j + 1, n, c, s, true);
1604 for (j = 0; j < i; j++)
1606 } while (fabs(a[i - 1][i - 2]) > accuracy);
1611 void qreigen(double (*prob)[20], long n)
1612 { /* QR eigenvector/eigenvalue method for symmetric matrix */
1617 for (i = 0; i < n; i++) {
1618 for (j = 0; j < n; j++)
1619 eigvecs[i][j] = 0.0;
1620 eigvecs[i][i] = 1.0;
1622 tridiag(prob, n, accuracy);
1623 shiftqr(prob, n, accuracy);
1624 for (i = 0; i < n; i++)
1625 eig[i] = prob[i][i];
1626 for (i = 0; i <= 19; i++) {
1627 for (j = 0; j <= 19; j++)
1628 prob[i][j] = sqrt(pie[j]) * eigvecs[i][j];
1630 /* prob[i][j] is the value of U' times pi^(1/2) */
1635 { /* eigenanalysis for JTT matrix, precomputed */
1636 memcpy(prob,jttprobs,sizeof(jttprobs));
1637 memcpy(eig,jtteigs,sizeof(jtteigs));
1643 { /* eigenanalysis for PMB matrix, precomputed */
1644 memcpy(prob,pmbprobs,sizeof(pmbprobs));
1645 memcpy(eig,pmbeigs,sizeof(pmbeigs));
1651 { /* eigenanalysis for PAM matrix, precomputed */
1652 memcpy(prob,pamprobs,sizeof(pamprobs));
1653 memcpy(eig,pameigs,sizeof(pameigs));
1658 void predict(long nb1, long nb2, long cat)
1659 { /* make contribution to prediction of this aa pair */
1663 for (m = 0; m <= 19; m++) {
1665 elambdat = exp(-cvi*log(1.0-rate[cat-1]*tt*(eig[m]/(1.0-invarfrac))/cvi));
1667 elambdat = exp(rate[cat-1]*tt * eig[m]);
1668 q = prob[m][nb1 - 1] * prob[m][nb2 - 1] * elambdat;
1670 if (!gama && !invar)
1671 dp += rate[cat-1]*eig[m] * q;
1673 dp += (rate[cat-1]*eig[m]/(1.0-rate[cat-1]*tt*(eig[m]/(1.0-invarfrac))/cvi)) * q;
1675 if (!gama && !invar)
1676 d2p += TEMP * TEMP * q;
1678 d2p += (rate[cat-1]*rate[cat-1]*eig[m]*eig[m]*(1.0+1.0/cvi)/
1679 ((1.0-rate[cat-1]*tt*eig[m]/cvi)
1680 *(1.0-rate[cat-1]*tt*eig[m]/cvi))) * q;
1683 p *= (1.0 - invarfrac);
1686 dp *= (1.0 - invarfrac);
1687 d2p *= (1.0 - invarfrac);
1691 { /* compute the distances */
1692 long i, j, k, m, n, itterations, nb1, nb2, cat;
1693 double delta, lnlike, slope, curv;
1694 boolean neginfinity, inf, overlap;
1697 if (!(printdata || similarity))
1698 fprintf(outfile, "%5ld\n", spp);
1700 printf("Computing distances:\n");
1701 for (i = 1; i <= spp; i++) {
1705 for (j = 0; j < nmlngth; j++)
1706 putchar(nayme[i - 1][j]);
1716 for (j = 0; j <= i - 2; j++) {
1717 if (!(kimura || similarity)) {
1718 if (usejtt || usepmb || usepam)
1719 tt = 0.1/fracchange;
1729 neginfinity = false;
1731 for (k = 0; k < chars; k++) {
1732 if (oldweight[k] > 0) {
1734 b1 = gnode[i - 1][k];
1736 if (b1 != stop && b1 != del && b1 != quest && b1 != unk &&
1737 b2 != stop && b2 != del && b2 != quest && b2 != unk) {
1742 nb1 = numaa[(long)b1 - (long)ala];
1743 nb2 = numaa[(long)b2 - (long)ala];
1744 if (b1 != asx && b1 != glx && b2 != asx && b2 != glx)
1745 predict(nb1, nb2, cat);
1749 predict(3L, 3L, cat);
1750 predict(3L, 4L, cat);
1751 predict(4L, 3L, cat);
1752 predict(4L, 4L, cat);
1755 predict(3L, 6L, cat);
1756 predict(3L, 7L, cat);
1757 predict(4L, 6L, cat);
1758 predict(4L, 7L, cat);
1760 predict(3L, nb2, cat);
1761 predict(4L, nb2, cat);
1767 predict(6L, 3L, cat);
1768 predict(6L, 4L, cat);
1769 predict(7L, 3L, cat);
1770 predict(7L, 4L, cat);
1773 predict(6L, 6L, cat);
1774 predict(6L, 7L, cat);
1775 predict(7L, 6L, cat);
1776 predict(7L, 7L, cat);
1778 predict(6L, nb2, cat);
1779 predict(7L, nb2, cat);
1784 predict(nb1, 3L, cat);
1785 predict(nb1, 4L, cat);
1786 predict(nb1, 3L, cat);
1787 predict(nb1, 4L, cat);
1788 } else if (b2 == glx) {
1789 predict(nb1, 6L, cat);
1790 predict(nb1, 7L, cat);
1791 predict(nb1, 6L, cat);
1792 predict(nb1, 7L, cat);
1800 lnlike += oldweight[k]*log(p);
1801 slope += oldweight[k]*dp / p;
1802 curv += oldweight[k]*(d2p / p - dp * dp / (p * p));
1809 printf("\nWARNING: NO OVERLAP BETWEEN SEQUENCES %ld AND %ld; -1.0 WAS WRITTEN\n", i, j+1);
1810 tt = -1.0/fracchange;
1813 } else if (!neginfinity) {
1817 printf("\nWARNING: INFINITE DISTANCE BETWEEN SPECIES %ld AND %ld; -1.0 WAS WRITTEN\n", i, j+1);
1818 tt = -1.0/fracchange;
1824 if ((slope > 0.0 && delta < 0.0) || (slope < 0.0 && delta > 0.0))
1832 if (tt < protepsilon && !inf)
1834 } while (itterations != 20);
1838 for (k = 0; k < chars; k++) {
1839 b1 = gnode[i - 1][k];
1841 if ((((long)b1 <= (long)val) || ((long)b1 == (long)ser))
1842 && (((long)b2 <= (long)val) || ((long)b2 == (long)ser))) {
1848 p = 1 - (double)m / n;
1850 dp = 1.0 - p - 0.2 * p * p;
1853 "\nDISTANCE BETWEEN SEQUENCES %3ld AND %3ld IS TOO LARGE FOR KIMURA FORMULA\n",
1858 } else { /* if similarity */
1862 d[i - 1][j] = fracchange * tt;
1863 d[j][i - 1] = d[i - 1][j];
1875 for (i = 0; i < spp; i++) {
1876 for (j = 0; j < nmlngth; j++)
1877 putc(nayme[i][j], outfile);
1879 for (j = 1; j <= k; j++) {
1880 fprintf(outfile, "%10.6f", d[i][j - 1]);
1881 if ((j + 1) % 7 == 0 && j < k)
1882 putc('\n', outfile);
1884 putc('\n', outfile);
1887 for (i = 0; i < spp; i += 6) {
1892 fprintf(outfile, " ");
1893 for (j = i; j < n ; j++) {
1894 for (k = 0; k < (nmlngth-2); k++)
1895 putc(nayme[j][k], outfile);
1899 putc('\n', outfile);
1900 for (j = 0; j < spp; j++) {
1901 for (k = 0; k < nmlngth; k++)
1902 putc(nayme[j][k], outfile);
1907 for (k = i; k < n ; k++)
1908 fprintf(outfile, "%10.6f", d[j][k]);
1909 putc('\n', outfile);
1911 putc('\n', outfile);
1915 printf("\nOutput written to file \"%s\"\n\n", outfilename);
1919 int main(int argc, Char *argv[])
1920 { /* ML Protein distances by PMB, JTT, PAM or categories model */
1922 argc = 1; /* macsetup("Protdist",""); */
1923 argv[0] = "Protdist";
1926 openfile(&infile,INFILE,"input file","r",argv[0],infilename);
1927 openfile(&outfile,OUTFILE,"output file","w",argv[0],outfilename);
1934 if (!(kimura || similarity))
1936 if (!(usejtt || usepmb || usepam || kimura || similarity)) {
1941 if (kimura || similarity)
1955 openfile(&catfile,CATFILE,"categories file","r",argv[0],catfilename);
1956 if (weights || justwts)
1957 openfile(&weightfile,WEIGHTFILE,"weights file","r",argv[0],weightfilename);
1958 for (ith = 1; ith <= datasets; ith++) {
1962 if ((datasets > 1) && progress)
1963 printf("\nData set # %ld:\n\n", ith);
1969 fixmacfile(outfilename);
1972 } /* Protein distances */