#endif
-#ifdef GMX_DOUBLE
-
static const double
tiny = 1e-300,
half= 5.00000000000000000000e-01, /* 0x3FE00000, 0x00000000 */
sb6 = 4.74528541206955367215e+02, /* 0x407DA874, 0xE79FE763 */
sb7 = -2.24409524465858183362e+01; /* 0xC03670E2, 0x42712D62 */
-double gmx_erf(double x)
+double gmx_erfd(double x)
{
erf_int32_t hx,ix,i;
}
-double gmx_erfc(double x)
+double gmx_erfcd(double x)
{
erf_int32_t hx,ix;
double R,S,P,Q,s,y,z,r;
}
}
-#else /* single precision */
-
-
static const float
-tiny = 1e-30,
-half= 5.0000000000e-01, /* 0x3F000000 */
-one = 1.0000000000e+00, /* 0x3F800000 */
-two = 2.0000000000e+00, /* 0x40000000 */
+tinyf= 1e-30,
+halff= 5.0000000000e-01, /* 0x3F000000 */
+onef = 1.0000000000e+00, /* 0x3F800000 */
+twof = 2.0000000000e+00, /* 0x40000000 */
/* c = (subfloat)0.84506291151 */
-erx = 8.4506291151e-01, /* 0x3f58560b */
+erxf = 8.4506291151e-01, /* 0x3f58560b */
/*
* Coefficients for approximation to erf on [0,0.84375]
*/
-efx = 1.2837916613e-01, /* 0x3e0375d4 */
-efx8= 1.0270333290e+00, /* 0x3f8375d4 */
-pp0 = 1.2837916613e-01, /* 0x3e0375d4 */
-pp1 = -3.2504209876e-01, /* 0xbea66beb */
-pp2 = -2.8481749818e-02, /* 0xbce9528f */
-pp3 = -5.7702702470e-03, /* 0xbbbd1489 */
-pp4 = -2.3763017452e-05, /* 0xb7c756b1 */
-qq1 = 3.9791721106e-01, /* 0x3ecbbbce */
-qq2 = 6.5022252500e-02, /* 0x3d852a63 */
-qq3 = 5.0813062117e-03, /* 0x3ba68116 */
-qq4 = 1.3249473704e-04, /* 0x390aee49 */
-qq5 = -3.9602282413e-06, /* 0xb684e21a */
+efxf = 1.2837916613e-01, /* 0x3e0375d4 */
+efx8f= 1.0270333290e+00, /* 0x3f8375d4 */
+pp0f = 1.2837916613e-01, /* 0x3e0375d4 */
+pp1f = -3.2504209876e-01, /* 0xbea66beb */
+pp2f = -2.8481749818e-02, /* 0xbce9528f */
+pp3f = -5.7702702470e-03, /* 0xbbbd1489 */
+pp4f = -2.3763017452e-05, /* 0xb7c756b1 */
+qq1f = 3.9791721106e-01, /* 0x3ecbbbce */
+qq2f = 6.5022252500e-02, /* 0x3d852a63 */
+qq3f = 5.0813062117e-03, /* 0x3ba68116 */
+qq4f = 1.3249473704e-04, /* 0x390aee49 */
+qq5f = -3.9602282413e-06, /* 0xb684e21a */
/*
* Coefficients for approximation to erf in [0.84375,1.25]
*/
-pa0 = -2.3621185683e-03, /* 0xbb1acdc6 */
-pa1 = 4.1485610604e-01, /* 0x3ed46805 */
-pa2 = -3.7220788002e-01, /* 0xbebe9208 */
-pa3 = 3.1834661961e-01, /* 0x3ea2fe54 */
-pa4 = -1.1089469492e-01, /* 0xbde31cc2 */
-pa5 = 3.5478305072e-02, /* 0x3d1151b3 */
-pa6 = -2.1663755178e-03, /* 0xbb0df9c0 */
-qa1 = 1.0642088205e-01, /* 0x3dd9f331 */
-qa2 = 5.4039794207e-01, /* 0x3f0a5785 */
-qa3 = 7.1828655899e-02, /* 0x3d931ae7 */
-qa4 = 1.2617121637e-01, /* 0x3e013307 */
-qa5 = 1.3637083583e-02, /* 0x3c5f6e13 */
-qa6 = 1.1984500103e-02, /* 0x3c445aa3 */
+pa0f = -2.3621185683e-03, /* 0xbb1acdc6 */
+pa1f = 4.1485610604e-01, /* 0x3ed46805 */
+pa2f = -3.7220788002e-01, /* 0xbebe9208 */
+pa3f = 3.1834661961e-01, /* 0x3ea2fe54 */
+pa4f = -1.1089469492e-01, /* 0xbde31cc2 */
+pa5f = 3.5478305072e-02, /* 0x3d1151b3 */
+pa6f = -2.1663755178e-03, /* 0xbb0df9c0 */
+qa1f = 1.0642088205e-01, /* 0x3dd9f331 */
+qa2f = 5.4039794207e-01, /* 0x3f0a5785 */
+qa3f = 7.1828655899e-02, /* 0x3d931ae7 */
+qa4f = 1.2617121637e-01, /* 0x3e013307 */
+qa5f = 1.3637083583e-02, /* 0x3c5f6e13 */
+qa6f = 1.1984500103e-02, /* 0x3c445aa3 */
/*
* Coefficients for approximation to erfc in [1.25,1/0.35]
*/
-ra0 = -9.8649440333e-03, /* 0xbc21a093 */
-ra1 = -6.9385856390e-01, /* 0xbf31a0b7 */
-ra2 = -1.0558626175e+01, /* 0xc128f022 */
-ra3 = -6.2375331879e+01, /* 0xc2798057 */
-ra4 = -1.6239666748e+02, /* 0xc322658c */
-ra5 = -1.8460508728e+02, /* 0xc3389ae7 */
-ra6 = -8.1287437439e+01, /* 0xc2a2932b */
-ra7 = -9.8143291473e+00, /* 0xc11d077e */
-sa1 = 1.9651271820e+01, /* 0x419d35ce */
-sa2 = 1.3765776062e+02, /* 0x4309a863 */
-sa3 = 4.3456588745e+02, /* 0x43d9486f */
-sa4 = 6.4538726807e+02, /* 0x442158c9 */
-sa5 = 4.2900814819e+02, /* 0x43d6810b */
-sa6 = 1.0863500214e+02, /* 0x42d9451f */
-sa7 = 6.5702495575e+00, /* 0x40d23f7c */
-sa8 = -6.0424413532e-02, /* 0xbd777f97 */
+ra0f = -9.8649440333e-03, /* 0xbc21a093 */
+ra1f = -6.9385856390e-01, /* 0xbf31a0b7 */
+ra2f = -1.0558626175e+01, /* 0xc128f022 */
+ra3f = -6.2375331879e+01, /* 0xc2798057 */
+ra4f = -1.6239666748e+02, /* 0xc322658c */
+ra5f = -1.8460508728e+02, /* 0xc3389ae7 */
+ra6f = -8.1287437439e+01, /* 0xc2a2932b */
+ra7f = -9.8143291473e+00, /* 0xc11d077e */
+sa1f = 1.9651271820e+01, /* 0x419d35ce */
+sa2f = 1.3765776062e+02, /* 0x4309a863 */
+sa3f = 4.3456588745e+02, /* 0x43d9486f */
+sa4f = 6.4538726807e+02, /* 0x442158c9 */
+sa5f = 4.2900814819e+02, /* 0x43d6810b */
+sa6f = 1.0863500214e+02, /* 0x42d9451f */
+sa7f = 6.5702495575e+00, /* 0x40d23f7c */
+sa8f = -6.0424413532e-02, /* 0xbd777f97 */
/*
* Coefficients for approximation to erfc in [1/.35,28]
*/
-rb0 = -9.8649431020e-03, /* 0xbc21a092 */
-rb1 = -7.9928326607e-01, /* 0xbf4c9dd4 */
-rb2 = -1.7757955551e+01, /* 0xc18e104b */
-rb3 = -1.6063638306e+02, /* 0xc320a2ea */
-rb4 = -6.3756646729e+02, /* 0xc41f6441 */
-rb5 = -1.0250950928e+03, /* 0xc480230b */
-rb6 = -4.8351919556e+02, /* 0xc3f1c275 */
-sb1 = 3.0338060379e+01, /* 0x41f2b459 */
-sb2 = 3.2579251099e+02, /* 0x43a2e571 */
-sb3 = 1.5367296143e+03, /* 0x44c01759 */
-sb4 = 3.1998581543e+03, /* 0x4547fdbb */
-sb5 = 2.5530502930e+03, /* 0x451f90ce */
-sb6 = 4.7452853394e+02, /* 0x43ed43a7 */
-sb7 = -2.2440952301e+01; /* 0xc1b38712 */
+rb0f = -9.8649431020e-03, /* 0xbc21a092 */
+rb1f = -7.9928326607e-01, /* 0xbf4c9dd4 */
+rb2f = -1.7757955551e+01, /* 0xc18e104b */
+rb3f = -1.6063638306e+02, /* 0xc320a2ea */
+rb4f = -6.3756646729e+02, /* 0xc41f6441 */
+rb5f = -1.0250950928e+03, /* 0xc480230b */
+rb6f = -4.8351919556e+02, /* 0xc3f1c275 */
+sb1f = 3.0338060379e+01, /* 0x41f2b459 */
+sb2f = 3.2579251099e+02, /* 0x43a2e571 */
+sb3f = 1.5367296143e+03, /* 0x44c01759 */
+sb4f = 3.1998581543e+03, /* 0x4547fdbb */
+sb5f = 2.5530502930e+03, /* 0x451f90ce */
+sb6f = 4.7452853394e+02, /* 0x43ed43a7 */
+sb7f = -2.2440952301e+01; /* 0xc1b38712 */
typedef union
} while (0)
-float gmx_erf(float x)
+float gmx_erff(float x)
{
erf_int32_t hx,ix,i;
float R,S,P,Q,s,y,z,r;
{
/* erf(nan)=nan */
i = ((erf_u_int32_t)hx>>31)<<1;
- return (float)(1-i)+one/x; /* erf(+-inf)=+-1 */
+ return (float)(1-i)+onef/x; /* erf(+-inf)=+-1 */
}
if(ix < 0x3f580000)
{
/* |x|<2**-28 */
if (ix < 0x04000000)
- return (float)0.125*((float)8.0*x+efx8*x); /*avoid underflow */
- return x + efx*x;
+ return (float)0.125*((float)8.0*x+efx8f*x); /*avoid underflow */
+ return x + efxf*x;
}
z = x*x;
- r = pp0+z*(pp1+z*(pp2+z*(pp3+z*pp4)));
- s = one+z*(qq1+z*(qq2+z*(qq3+z*(qq4+z*qq5))));
+ r = pp0f+z*(pp1f+z*(pp2f+z*(pp3f+z*pp4f)));
+ s = onef+z*(qq1f+z*(qq2f+z*(qq3f+z*(qq4f+z*qq5f))));
y = r/s;
return x + x*y;
}
if(ix < 0x3fa00000)
{
/* 0.84375 <= |x| < 1.25 */
- s = fabs(x)-one;
- P = pa0+s*(pa1+s*(pa2+s*(pa3+s*(pa4+s*(pa5+s*pa6)))));
- Q = one+s*(qa1+s*(qa2+s*(qa3+s*(qa4+s*(qa5+s*qa6)))));
- if(hx>=0) return erx + P/Q; else return -erx - P/Q;
+ s = fabs(x)-onef;
+ P = pa0f+s*(pa1f+s*(pa2f+s*(pa3f+s*(pa4f+s*(pa5f+s*pa6f)))));
+ Q = onef+s*(qa1f+s*(qa2f+s*(qa3f+s*(qa4f+s*(qa5f+s*qa6f)))));
+ if(hx>=0) return erxf + P/Q; else return -erxf - P/Q;
}
if (ix >= 0x40c00000)
{
/* inf>|x|>=6 */
- if(hx>=0) return one-tiny; else return tiny-one;
+ if(hx>=0) return onef-tinyf; else return tinyf-onef;
}
x = fabs(x);
- s = one/(x*x);
+ s = onef/(x*x);
if(ix< 0x4036DB6E)
{
/* |x| < 1/0.35 */
- R=ra0+s*(ra1+s*(ra2+s*(ra3+s*(ra4+s*(ra5+s*(ra6+s*ra7))))));
- S=one+s*(sa1+s*(sa2+s*(sa3+s*(sa4+s*(sa5+s*(sa6+s*(sa7+s*sa8)))))));
+ R=ra0f+s*(ra1f+s*(ra2f+s*(ra3f+s*(ra4f+s*(ra5f+s*(ra6f+s*ra7f))))));
+ S=onef+s*(sa1f+s*(sa2f+s*(sa3f+s*(sa4f+s*(sa5f+s*(sa6f+s*(sa7f+s*sa8f)))))));
}
else
{
/* |x| >= 1/0.35 */
- R=rb0+s*(rb1+s*(rb2+s*(rb3+s*(rb4+s*(rb5+s*rb6)))));
- S=one+s*(sb1+s*(sb2+s*(sb3+s*(sb4+s*(sb5+s*(sb6+s*sb7))))));
+ R=rb0f+s*(rb1f+s*(rb2f+s*(rb3f+s*(rb4f+s*(rb5f+s*rb6f)))));
+ S=onef+s*(sb1f+s*(sb2f+s*(sb3f+s*(sb4f+s*(sb5f+s*(sb6f+s*sb7f))))));
}
conv.f = x;
z = conv.f;
r = exp(-z*z-(float)0.5625)*exp((z-x)*(z+x)+R/S);
- if(hx>=0) return one-r/x; else return r/x-one;
+ if(hx>=0) return onef-r/x; else return r/x-onef;
}
-float gmx_erfc(float x)
+float gmx_erfcf(float x)
{
erf_int32_t hx,ix;
float R,S,P,Q,s,y,z,r;
{
/* erfc(nan)=nan */
/* erfc(+-inf)=0,2 */
- return (float)(((erf_u_int32_t)hx>>31)<<1)+one/x;
+ return (float)(((erf_u_int32_t)hx>>31)<<1)+onef/x;
}
if(ix < 0x3f580000)
{
/* |x|<0.84375 */
if(ix < 0x23800000)
- return one-x; /* |x|<2**-56 */
+ return onef-x; /* |x|<2**-56 */
z = x*x;
- r = pp0+z*(pp1+z*(pp2+z*(pp3+z*pp4)));
- s = one+z*(qq1+z*(qq2+z*(qq3+z*(qq4+z*qq5))));
+ r = pp0f+z*(pp1f+z*(pp2f+z*(pp3f+z*pp4f)));
+ s = onef+z*(qq1f+z*(qq2f+z*(qq3f+z*(qq4f+z*qq5f))));
y = r/s;
if(hx < 0x3e800000)
{
/* x<1/4 */
- return one-(x+x*y);
+ return onef-(x+x*y);
} else {
r = x*y;
- r += (x-half);
- return half - r ;
+ r += (x-halff);
+ return halff - r ;
}
}
if(ix < 0x3fa00000)
{
/* 0.84375 <= |x| < 1.25 */
- s = fabs(x)-one;
- P = pa0+s*(pa1+s*(pa2+s*(pa3+s*(pa4+s*(pa5+s*pa6)))));
- Q = one+s*(qa1+s*(qa2+s*(qa3+s*(qa4+s*(qa5+s*qa6)))));
+ s = fabs(x)-onef;
+ P = pa0f+s*(pa1f+s*(pa2f+s*(pa3f+s*(pa4f+s*(pa5f+s*pa6f)))));
+ Q = onef+s*(qa1f+s*(qa2f+s*(qa3f+s*(qa4f+s*(qa5f+s*qa6f)))));
if(hx>=0) {
- z = one-erx; return z - P/Q;
+ z = onef-erxf; return z - P/Q;
} else {
- z = erx+P/Q; return one+z;
+ z = erxf+P/Q; return onef+z;
}
}
if (ix < 0x41e00000)
{
/* |x|<28 */
x = fabs(x);
- s = one/(x*x);
+ s = onef/(x*x);
if(ix< 0x4036DB6D)
{
/* |x| < 1/.35 ~ 2.857143*/
- R=ra0+s*(ra1+s*(ra2+s*(ra3+s*(ra4+s*(ra5+s*(ra6+s*ra7))))));
- S=one+s*(sa1+s*(sa2+s*(sa3+s*(sa4+s*(sa5+s*(sa6+s*(sa7+s*sa8)))))));
+ R=ra0f+s*(ra1f+s*(ra2f+s*(ra3f+s*(ra4f+s*(ra5f+s*(ra6f+s*ra7f))))));
+ S=onef+s*(sa1f+s*(sa2f+s*(sa3f+s*(sa4f+s*(sa5f+s*(sa6f+s*(sa7f+s*sa8f)))))));
} else {
/* |x| >= 1/.35 ~ 2.857143 */
- if(hx<0&&ix>=0x40c00000) return two-tiny;/* x < -6 */
- R=rb0+s*(rb1+s*(rb2+s*(rb3+s*(rb4+s*(rb5+s*rb6)))));
- S=one+s*(sb1+s*(sb2+s*(sb3+s*(sb4+s*(sb5+s*(sb6+s*sb7))))));
+ if(hx<0&&ix>=0x40c00000) return twof-tinyf;/* x < -6 */
+ R=rb0f+s*(rb1f+s*(rb2f+s*(rb3f+s*(rb4f+s*(rb5f+s*rb6f)))));
+ S=onef+s*(sb1f+s*(sb2f+s*(sb3f+s*(sb4f+s*(sb5f+s*(sb6f+s*sb7f))))));
}
conv.f = x;
z = conv.f;
r = exp(-z*z-(float)0.5625)*exp((z-x)*(z+x)+R/S);
- if(hx>0) return r/x; else return two-r/x;
+ if(hx>0) return r/x; else return twof-r/x;
} else {
- if(hx>0) return tiny*tiny; else return two-tiny;
+ if(hx>0) return tinyf*tinyf; else return twof-tinyf;
}
}
-#endif
gmx_bool gmx_isfinite(real x)
{
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff