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37 #include "gromacs/math/utilities.h"
54 result = (a < 0.) ? ((int)(a - half)) : ((int)(a + half));
62 return (-pow(-x, 1.0/DIM));
66 return (pow(x, 1.0/DIM));
70 real sign(real x, real y)
82 /* Double and single precision erf() and erfc() from
83 * the Sun Freely Distributable Math Library FDLIBM.
84 * See http://www.netlib.org/fdlibm
85 * Specific file used: s_erf.c, version 1.3 95/01/18
88 * ====================================================
89 * Copyright (C) 1993 by Sun Microsystems, Inc. All rights reserved.
91 * Developed at SunSoft, a Sun Microsystems, Inc. business.
92 * Permission to use, copy, modify, and distribute this
93 * software is freely granted, provided that this notice
95 * ====================================================
100 half = 5.00000000000000000000e-01, /* 0x3FE00000, 0x00000000 */
101 one = 1.00000000000000000000e+00, /* 0x3FF00000, 0x00000000 */
102 two = 2.00000000000000000000e+00, /* 0x40000000, 0x00000000 */
103 /* c = (float)0.84506291151 */
104 erx = 8.45062911510467529297e-01, /* 0x3FEB0AC1, 0x60000000 */
106 * Coefficients for approximation to erf on [0,0.84375]
108 efx = 1.28379167095512586316e-01, /* 0x3FC06EBA, 0x8214DB69 */
109 efx8 = 1.02703333676410069053e+00, /* 0x3FF06EBA, 0x8214DB69 */
110 pp0 = 1.28379167095512558561e-01, /* 0x3FC06EBA, 0x8214DB68 */
111 pp1 = -3.25042107247001499370e-01, /* 0xBFD4CD7D, 0x691CB913 */
112 pp2 = -2.84817495755985104766e-02, /* 0xBF9D2A51, 0xDBD7194F */
113 pp3 = -5.77027029648944159157e-03, /* 0xBF77A291, 0x236668E4 */
114 pp4 = -2.37630166566501626084e-05, /* 0xBEF8EAD6, 0x120016AC */
115 qq1 = 3.97917223959155352819e-01, /* 0x3FD97779, 0xCDDADC09 */
116 qq2 = 6.50222499887672944485e-02, /* 0x3FB0A54C, 0x5536CEBA */
117 qq3 = 5.08130628187576562776e-03, /* 0x3F74D022, 0xC4D36B0F */
118 qq4 = 1.32494738004321644526e-04, /* 0x3F215DC9, 0x221C1A10 */
119 qq5 = -3.96022827877536812320e-06, /* 0xBED09C43, 0x42A26120 */
121 * Coefficients for approximation to erf in [0.84375,1.25]
123 pa0 = -2.36211856075265944077e-03, /* 0xBF6359B8, 0xBEF77538 */
124 pa1 = 4.14856118683748331666e-01, /* 0x3FDA8D00, 0xAD92B34D */
125 pa2 = -3.72207876035701323847e-01, /* 0xBFD7D240, 0xFBB8C3F1 */
126 pa3 = 3.18346619901161753674e-01, /* 0x3FD45FCA, 0x805120E4 */
127 pa4 = -1.10894694282396677476e-01, /* 0xBFBC6398, 0x3D3E28EC */
128 pa5 = 3.54783043256182359371e-02, /* 0x3FA22A36, 0x599795EB */
129 pa6 = -2.16637559486879084300e-03, /* 0xBF61BF38, 0x0A96073F */
130 qa1 = 1.06420880400844228286e-01, /* 0x3FBB3E66, 0x18EEE323 */
131 qa2 = 5.40397917702171048937e-01, /* 0x3FE14AF0, 0x92EB6F33 */
132 qa3 = 7.18286544141962662868e-02, /* 0x3FB2635C, 0xD99FE9A7 */
133 qa4 = 1.26171219808761642112e-01, /* 0x3FC02660, 0xE763351F */
134 qa5 = 1.36370839120290507362e-02, /* 0x3F8BEDC2, 0x6B51DD1C */
135 qa6 = 1.19844998467991074170e-02, /* 0x3F888B54, 0x5735151D */
137 * Coefficients for approximation to erfc in [1.25,1/0.35]
139 ra0 = -9.86494403484714822705e-03, /* 0xBF843412, 0x600D6435 */
140 ra1 = -6.93858572707181764372e-01, /* 0xBFE63416, 0xE4BA7360 */
141 ra2 = -1.05586262253232909814e+01, /* 0xC0251E04, 0x41B0E726 */
142 ra3 = -6.23753324503260060396e+01, /* 0xC04F300A, 0xE4CBA38D */
143 ra4 = -1.62396669462573470355e+02, /* 0xC0644CB1, 0x84282266 */
144 ra5 = -1.84605092906711035994e+02, /* 0xC067135C, 0xEBCCABB2 */
145 ra6 = -8.12874355063065934246e+01, /* 0xC0545265, 0x57E4D2F2 */
146 ra7 = -9.81432934416914548592e+00, /* 0xC023A0EF, 0xC69AC25C */
147 sa1 = 1.96512716674392571292e+01, /* 0x4033A6B9, 0xBD707687 */
148 sa2 = 1.37657754143519042600e+02, /* 0x4061350C, 0x526AE721 */
149 sa3 = 4.34565877475229228821e+02, /* 0x407B290D, 0xD58A1A71 */
150 sa4 = 6.45387271733267880336e+02, /* 0x40842B19, 0x21EC2868 */
151 sa5 = 4.29008140027567833386e+02, /* 0x407AD021, 0x57700314 */
152 sa6 = 1.08635005541779435134e+02, /* 0x405B28A3, 0xEE48AE2C */
153 sa7 = 6.57024977031928170135e+00, /* 0x401A47EF, 0x8E484A93 */
154 sa8 = -6.04244152148580987438e-02, /* 0xBFAEEFF2, 0xEE749A62 */
156 * Coefficients for approximation to erfc in [1/.35,28]
158 rb0 = -9.86494292470009928597e-03, /* 0xBF843412, 0x39E86F4A */
159 rb1 = -7.99283237680523006574e-01, /* 0xBFE993BA, 0x70C285DE */
160 rb2 = -1.77579549177547519889e+01, /* 0xC031C209, 0x555F995A */
161 rb3 = -1.60636384855821916062e+02, /* 0xC064145D, 0x43C5ED98 */
162 rb4 = -6.37566443368389627722e+02, /* 0xC083EC88, 0x1375F228 */
163 rb5 = -1.02509513161107724954e+03, /* 0xC0900461, 0x6A2E5992 */
164 rb6 = -4.83519191608651397019e+02, /* 0xC07E384E, 0x9BDC383F */
165 sb1 = 3.03380607434824582924e+01, /* 0x403E568B, 0x261D5190 */
166 sb2 = 3.25792512996573918826e+02, /* 0x40745CAE, 0x221B9F0A */
167 sb3 = 1.53672958608443695994e+03, /* 0x409802EB, 0x189D5118 */
168 sb4 = 3.19985821950859553908e+03, /* 0x40A8FFB7, 0x688C246A */
169 sb5 = 2.55305040643316442583e+03, /* 0x40A3F219, 0xCEDF3BE6 */
170 sb6 = 4.74528541206955367215e+02, /* 0x407DA874, 0xE79FE763 */
171 sb7 = -2.24409524465858183362e+01; /* 0xC03670E2, 0x42712D62 */
173 double gmx_erfd(double x)
175 gmx_int32_t hx, ix, i;
176 double R, S, P, Q, s, y, z, r;
187 /* In release-4-6 and later branches, only the test for
188 * GMX_IEEE754_BIG_ENDIAN_WORD_ORDER will be required. */
189 #if defined(IEEE754_BIG_ENDIAN_WORD_ORDER) || defined(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
196 if (ix >= 0x7ff00000)
199 i = ((gmx_uint32_t)hx>>31)<<1;
200 return (double)(1-i)+one/x; /* erf(+-inf)=+-1 */
211 return 0.125*(8.0*x+efx8*x); /*avoid underflow */
216 r = pp0+z*(pp1+z*(pp2+z*(pp3+z*pp4)));
217 s = one+z*(qq1+z*(qq2+z*(qq3+z*(qq4+z*qq5))));
223 /* 0.84375 <= |x| < 1.25 */
225 P = pa0+s*(pa1+s*(pa2+s*(pa3+s*(pa4+s*(pa5+s*pa6)))));
226 Q = one+s*(qa1+s*(qa2+s*(qa3+s*(qa4+s*(qa5+s*qa6)))));
236 if (ix >= 0x40180000)
253 R = ra0+s*(ra1+s*(ra2+s*(ra3+s*(ra4+s*(ra5+s*(ra6+s*ra7))))));
254 S = one+s*(sa1+s*(sa2+s*(sa3+s*(sa4+s*(sa5+s*(sa6+s*(sa7+s*sa8)))))));
259 R = rb0+s*(rb1+s*(rb2+s*(rb3+s*(rb4+s*(rb5+s*rb6)))));
260 S = one+s*(sb1+s*(sb2+s*(sb3+s*(sb4+s*(sb5+s*(sb6+s*sb7))))));
265 /* In release-4-6 and later branches, only the test for
266 * GMX_IEEE754_BIG_ENDIAN_WORD_ORDER will be required. */
267 #if defined(IEEE754_BIG_ENDIAN_WORD_ORDER) || defined(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
275 r = exp(-z*z-0.5625)*exp((z-x)*(z+x)+R/S);
287 double gmx_erfcd(double x)
290 double R, S, P, Q, s, y, z, r;
301 /* In release-4-6 and later branches, only the test for
302 * GMX_IEEE754_BIG_ENDIAN_WORD_ORDER will be required. */
303 #if defined(IEEE754_BIG_ENDIAN_WORD_ORDER) || defined(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
310 if (ix >= 0x7ff00000)
313 /* erfc(+-inf)=0,2 */
314 return (double)(((gmx_uint32_t)hx>>31)<<1)+one/x;
320 double r1, r2, s1, s2, s3, z2, z4;
321 if (ix < 0x3c700000) /* |x|<2**-56 */
326 r = pp0+z*(pp1+z*(pp2+z*(pp3+z*pp4)));
327 s = one+z*(qq1+z*(qq2+z*(qq3+z*(qq4+z*qq5))));
344 /* 0.84375 <= |x| < 1.25 */
346 P = pa0+s*(pa1+s*(pa2+s*(pa3+s*(pa4+s*(pa5+s*pa6)))));
347 Q = one+s*(qa1+s*(qa2+s*(qa3+s*(qa4+s*(qa5+s*qa6)))));
350 z = one-erx; return z - P/Q;
354 z = erx+P/Q; return one+z;
364 /* |x| < 1/.35 ~ 2.857143*/
365 R = ra0+s*(ra1+s*(ra2+s*(ra3+s*(ra4+s*(ra5+s*(ra6+s*ra7))))));
366 S = one+s*(sa1+s*(sa2+s*(sa3+s*(sa4+s*(sa5+s*(sa6+s*(sa7+s*sa8)))))));
370 /* |x| >= 1/.35 ~ 2.857143 */
371 if (hx < 0 && ix >= 0x40180000)
373 return two-tiny; /* x < -6 */
375 R = rb0+s*(rb1+s*(rb2+s*(rb3+s*(rb4+s*(rb5+s*rb6)))));
376 S = one+s*(sb1+s*(sb2+s*(sb3+s*(sb4+s*(sb5+s*(sb6+s*sb7))))));
381 /* In release-4-6 and later branches, only the test for
382 * GMX_IEEE754_BIG_ENDIAN_WORD_ORDER will be required. */
383 #if defined(IEEE754_BIG_ENDIAN_WORD_ORDER) || defined(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
391 r = exp(-z*z-0.5625)*exp((z-x)*(z+x)+R/S);
418 halff = 5.0000000000e-01, /* 0x3F000000 */
419 onef = 1.0000000000e+00, /* 0x3F800000 */
420 twof = 2.0000000000e+00, /* 0x40000000 */
421 /* c = (subfloat)0.84506291151 */
422 erxf = 8.4506291151e-01, /* 0x3f58560b */
424 * Coefficients for approximation to erf on [0,0.84375]
426 efxf = 1.2837916613e-01, /* 0x3e0375d4 */
427 efx8f = 1.0270333290e+00, /* 0x3f8375d4 */
428 pp0f = 1.2837916613e-01, /* 0x3e0375d4 */
429 pp1f = -3.2504209876e-01, /* 0xbea66beb */
430 pp2f = -2.8481749818e-02, /* 0xbce9528f */
431 pp3f = -5.7702702470e-03, /* 0xbbbd1489 */
432 pp4f = -2.3763017452e-05, /* 0xb7c756b1 */
433 qq1f = 3.9791721106e-01, /* 0x3ecbbbce */
434 qq2f = 6.5022252500e-02, /* 0x3d852a63 */
435 qq3f = 5.0813062117e-03, /* 0x3ba68116 */
436 qq4f = 1.3249473704e-04, /* 0x390aee49 */
437 qq5f = -3.9602282413e-06, /* 0xb684e21a */
439 * Coefficients for approximation to erf in [0.84375,1.25]
441 pa0f = -2.3621185683e-03, /* 0xbb1acdc6 */
442 pa1f = 4.1485610604e-01, /* 0x3ed46805 */
443 pa2f = -3.7220788002e-01, /* 0xbebe9208 */
444 pa3f = 3.1834661961e-01, /* 0x3ea2fe54 */
445 pa4f = -1.1089469492e-01, /* 0xbde31cc2 */
446 pa5f = 3.5478305072e-02, /* 0x3d1151b3 */
447 pa6f = -2.1663755178e-03, /* 0xbb0df9c0 */
448 qa1f = 1.0642088205e-01, /* 0x3dd9f331 */
449 qa2f = 5.4039794207e-01, /* 0x3f0a5785 */
450 qa3f = 7.1828655899e-02, /* 0x3d931ae7 */
451 qa4f = 1.2617121637e-01, /* 0x3e013307 */
452 qa5f = 1.3637083583e-02, /* 0x3c5f6e13 */
453 qa6f = 1.1984500103e-02, /* 0x3c445aa3 */
455 * Coefficients for approximation to erfc in [1.25,1/0.35]
457 ra0f = -9.8649440333e-03, /* 0xbc21a093 */
458 ra1f = -6.9385856390e-01, /* 0xbf31a0b7 */
459 ra2f = -1.0558626175e+01, /* 0xc128f022 */
460 ra3f = -6.2375331879e+01, /* 0xc2798057 */
461 ra4f = -1.6239666748e+02, /* 0xc322658c */
462 ra5f = -1.8460508728e+02, /* 0xc3389ae7 */
463 ra6f = -8.1287437439e+01, /* 0xc2a2932b */
464 ra7f = -9.8143291473e+00, /* 0xc11d077e */
465 sa1f = 1.9651271820e+01, /* 0x419d35ce */
466 sa2f = 1.3765776062e+02, /* 0x4309a863 */
467 sa3f = 4.3456588745e+02, /* 0x43d9486f */
468 sa4f = 6.4538726807e+02, /* 0x442158c9 */
469 sa5f = 4.2900814819e+02, /* 0x43d6810b */
470 sa6f = 1.0863500214e+02, /* 0x42d9451f */
471 sa7f = 6.5702495575e+00, /* 0x40d23f7c */
472 sa8f = -6.0424413532e-02, /* 0xbd777f97 */
474 * Coefficients for approximation to erfc in [1/.35,28]
476 rb0f = -9.8649431020e-03, /* 0xbc21a092 */
477 rb1f = -7.9928326607e-01, /* 0xbf4c9dd4 */
478 rb2f = -1.7757955551e+01, /* 0xc18e104b */
479 rb3f = -1.6063638306e+02, /* 0xc320a2ea */
480 rb4f = -6.3756646729e+02, /* 0xc41f6441 */
481 rb5f = -1.0250950928e+03, /* 0xc480230b */
482 rb6f = -4.8351919556e+02, /* 0xc3f1c275 */
483 sb1f = 3.0338060379e+01, /* 0x41f2b459 */
484 sb2f = 3.2579251099e+02, /* 0x43a2e571 */
485 sb3f = 1.5367296143e+03, /* 0x44c01759 */
486 sb4f = 3.1998581543e+03, /* 0x4547fdbb */
487 sb5f = 2.5530502930e+03, /* 0x451f90ce */
488 sb6f = 4.7452853394e+02, /* 0x43ed43a7 */
489 sb7f = -2.2440952301e+01; /* 0xc1b38712 */
496 } ieee_float_shape_type;
498 #define GET_FLOAT_WORD(i, d) \
500 ieee_float_shape_type gf_u; \
506 #define SET_FLOAT_WORD(d, i) \
508 ieee_float_shape_type sf_u; \
514 float gmx_erff(float x)
516 gmx_int32_t hx, ix, i;
517 float R, S, P, Q, s, y, z, r;
530 if (ix >= 0x7f800000)
533 i = ((gmx_uint32_t)hx>>31)<<1;
534 return (float)(1-i)+onef/x; /* erf(+-inf)=+-1 */
545 return (float)0.125*((float)8.0*x+efx8f*x); /*avoid underflow */
550 r = pp0f+z*(pp1f+z*(pp2f+z*(pp3f+z*pp4f)));
551 s = onef+z*(qq1f+z*(qq2f+z*(qq3f+z*(qq4f+z*qq5f))));
557 /* 0.84375 <= |x| < 1.25 */
559 P = pa0f+s*(pa1f+s*(pa2f+s*(pa3f+s*(pa4f+s*(pa5f+s*pa6f)))));
560 Q = onef+s*(qa1f+s*(qa2f+s*(qa3f+s*(qa4f+s*(qa5f+s*qa6f)))));
570 if (ix >= 0x40c00000)
587 R = ra0f+s*(ra1f+s*(ra2f+s*(ra3f+s*(ra4f+s*(ra5f+s*(ra6f+s*ra7f))))));
588 S = onef+s*(sa1f+s*(sa2f+s*(sa3f+s*(sa4f+s*(sa5f+s*(sa6f+s*(sa7f+s*sa8f)))))));
593 R = rb0f+s*(rb1f+s*(rb2f+s*(rb3f+s*(rb4f+s*(rb5f+s*rb6f)))));
594 S = onef+s*(sb1f+s*(sb2f+s*(sb3f+s*(sb4f+s*(sb5f+s*(sb6f+s*sb7f))))));
598 conv.i = conv.i & 0xfffff000;
601 r = exp(-z*z-(float)0.5625)*exp((z-x)*(z+x)+R/S);
612 float gmx_erfcf(float x)
615 float R, S, P, Q, s, y, z, r;
628 if (ix >= 0x7f800000)
631 /* erfc(+-inf)=0,2 */
632 return (float)(((gmx_uint32_t)hx>>31)<<1)+onef/x;
640 return onef-x; /* |x|<2**-56 */
643 r = pp0f+z*(pp1f+z*(pp2f+z*(pp3f+z*pp4f)));
644 s = onef+z*(qq1f+z*(qq2f+z*(qq3f+z*(qq4f+z*qq5f))));
660 /* 0.84375 <= |x| < 1.25 */
662 P = pa0f+s*(pa1f+s*(pa2f+s*(pa3f+s*(pa4f+s*(pa5f+s*pa6f)))));
663 Q = onef+s*(qa1f+s*(qa2f+s*(qa3f+s*(qa4f+s*(qa5f+s*qa6f)))));
666 z = onef-erxf; return z - P/Q;
670 z = erxf+P/Q; return onef+z;
680 /* |x| < 1/.35 ~ 2.857143*/
681 R = ra0f+s*(ra1f+s*(ra2f+s*(ra3f+s*(ra4f+s*(ra5f+s*(ra6f+s*ra7f))))));
682 S = onef+s*(sa1f+s*(sa2f+s*(sa3f+s*(sa4f+s*(sa5f+s*(sa6f+s*(sa7f+s*sa8f)))))));
686 /* |x| >= 1/.35 ~ 2.857143 */
687 if (hx < 0 && ix >= 0x40c00000)
689 return twof-tinyf; /* x < -6 */
691 R = rb0f+s*(rb1f+s*(rb2f+s*(rb3f+s*(rb4f+s*(rb5f+s*rb6f)))));
692 S = onef+s*(sb1f+s*(sb2f+s*(sb3f+s*(sb4f+s*(sb5f+s*(sb6f+s*sb7f))))));
696 conv.i = conv.i & 0xfffff000;
699 r = exp(-z*z-(float)0.5625)*exp((z-x)*(z+x)+R/S);
723 gmx_bool gmx_isfinite(real gmx_unused x)
725 gmx_bool returnval = TRUE;
726 /* If no suitable function was found, assume the value is
730 returnval = _finite(x);
731 #elif defined HAVE_ISFINITE
732 returnval = isfinite(x);
733 #elif defined HAVE__ISFINITE
734 returnval = _isfinite(x);
739 gmx_bool gmx_isnan(real x)
741 /* cppcheck-suppress duplicateExpression */
746 gmx_within_tol(double f1,
750 /* The or-equal is important - otherwise we return false if f1==f2==0 */
751 if (fabs(f1-f2) <= tol*0.5*(fabs(f1)+fabs(f2)) )
762 gmx_numzero(double a)
764 return gmx_within_tol(a, 0.0, GMX_REAL_MIN/GMX_REAL_EPS);
770 const real iclog2 = 1.0/log( 2.0 );
772 return log( x ) * iclog2;
776 check_int_multiply_for_overflow(gmx_int64_t a,
780 gmx_int64_t sign = 1;
781 if ((0 == a) || (0 == b))
796 if (GMX_INT64_MAX / b < a)
798 *result = (sign > 0) ? GMX_INT64_MAX : GMX_INT64_MIN;
801 *result = sign * a * b;
805 int gmx_greatest_common_divisor(int p, int q)