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lammps/lib/linalg/dlasd4.cpp

696 lines
24 KiB
C++

#ifdef __cplusplus
extern "C" {
#endif
#include "lmp_f2c.h"
int dlasd4_(integer *n, integer *i__, doublereal *d__, doublereal *z__, doublereal *delta,
doublereal *rho, doublereal *sigma, doublereal *work, integer *info)
{
integer i__1;
doublereal d__1;
double sqrt(doublereal);
doublereal a, b, c__;
integer j;
doublereal w, dd[3];
integer ii;
doublereal dw, zz[3];
integer ip1;
doublereal sq2, eta, phi, eps, tau, psi;
integer iim1, iip1;
doublereal tau2, dphi, sglb, dpsi, sgub;
integer iter;
doublereal temp, prew, temp1, temp2, dtiim, delsq, dtiip;
integer niter;
doublereal dtisq;
logical swtch;
doublereal dtnsq;
extern int dlaed6_(integer *, logical *, doublereal *, doublereal *, doublereal *, doublereal *,
doublereal *, integer *),
dlasd5_(integer *, doublereal *, doublereal *, doublereal *, doublereal *, doublereal *,
doublereal *);
doublereal delsq2, dtnsq1;
logical swtch3;
extern doublereal dlamch_(char *, ftnlen);
logical orgati;
doublereal erretm, dtipsq, rhoinv;
logical geomavg;
--work;
--delta;
--z__;
--d__;
*info = 0;
if (*n == 1) {
*sigma = sqrt(d__[1] * d__[1] + *rho * z__[1] * z__[1]);
delta[1] = 1.;
work[1] = 1.;
return 0;
}
if (*n == 2) {
dlasd5_(i__, &d__[1], &z__[1], &delta[1], rho, sigma, &work[1]);
return 0;
}
eps = dlamch_((char *)"Epsilon", (ftnlen)7);
rhoinv = 1. / *rho;
tau2 = 0.;
if (*i__ == *n) {
ii = *n - 1;
niter = 1;
temp = *rho / 2.;
temp1 = temp / (d__[*n] + sqrt(d__[*n] * d__[*n] + temp));
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*n] + temp1;
delta[j] = d__[j] - d__[*n] - temp1;
}
psi = 0.;
i__1 = *n - 2;
for (j = 1; j <= i__1; ++j) {
psi += z__[j] * z__[j] / (delta[j] * work[j]);
}
c__ = rhoinv + psi;
w = c__ + z__[ii] * z__[ii] / (delta[ii] * work[ii]) +
z__[*n] * z__[*n] / (delta[*n] * work[*n]);
if (w <= 0.) {
temp1 = sqrt(d__[*n] * d__[*n] + *rho);
temp =
z__[*n - 1] * z__[*n - 1] /
((d__[*n - 1] + temp1) * (d__[*n] - d__[*n - 1] + *rho / (d__[*n] + temp1))) +
z__[*n] * z__[*n] / *rho;
if (c__ <= temp) {
tau = *rho;
} else {
delsq = (d__[*n] - d__[*n - 1]) * (d__[*n] + d__[*n - 1]);
a = -c__ * delsq + z__[*n - 1] * z__[*n - 1] + z__[*n] * z__[*n];
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
tau2 = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
} else {
tau2 = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
tau = tau2 / (d__[*n] + sqrt(d__[*n] * d__[*n] + tau2));
}
} else {
delsq = (d__[*n] - d__[*n - 1]) * (d__[*n] + d__[*n - 1]);
a = -c__ * delsq + z__[*n - 1] * z__[*n - 1] + z__[*n] * z__[*n];
b = z__[*n] * z__[*n] * delsq;
if (a < 0.) {
tau2 = b * 2. / (sqrt(a * a + b * 4. * c__) - a);
} else {
tau2 = (a + sqrt(a * a + b * 4. * c__)) / (c__ * 2.);
}
tau = tau2 / (d__[*n] + sqrt(d__[*n] * d__[*n] + tau2));
}
*sigma = d__[*n] + tau;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] = d__[j] - d__[*n] - tau;
work[j] = d__[j] + d__[*n] + tau;
}
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = ii;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (delta[j] * work[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
temp = z__[*n] / (delta[*n] * work[*n]);
phi = z__[*n] * temp;
dphi = temp * temp;
erretm = (-phi - psi) * 8. + erretm - phi + rhoinv;
w = rhoinv + phi + psi;
if (abs(w) <= eps * erretm) {
goto L240;
}
++niter;
dtnsq1 = work[*n - 1] * delta[*n - 1];
dtnsq = work[*n] * delta[*n];
c__ = w - dtnsq1 * dpsi - dtnsq * dphi;
a = (dtnsq + dtnsq1) * w - dtnsq * dtnsq1 * (dpsi + dphi);
b = dtnsq * dtnsq1 * w;
if (c__ < 0.) {
c__ = abs(c__);
}
if (c__ == 0.) {
eta = *rho - *sigma * *sigma;
} else if (a >= 0.) {
eta = (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
if (w * eta > 0.) {
eta = -w / (dpsi + dphi);
}
temp = eta - dtnsq;
if (temp > *rho) {
eta = *rho + dtnsq;
}
eta /= *sigma + sqrt(eta + *sigma * *sigma);
tau += eta;
*sigma += eta;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
work[j] += eta;
}
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = ii;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (work[j] * delta[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
tau2 = work[*n] * delta[*n];
temp = z__[*n] / tau2;
phi = z__[*n] * temp;
dphi = temp * temp;
erretm = (-phi - psi) * 8. + erretm - phi + rhoinv;
w = rhoinv + phi + psi;
iter = niter + 1;
for (niter = iter; niter <= 400; ++niter) {
if (abs(w) <= eps * erretm) {
goto L240;
}
dtnsq1 = work[*n - 1] * delta[*n - 1];
dtnsq = work[*n] * delta[*n];
c__ = w - dtnsq1 * dpsi - dtnsq * dphi;
a = (dtnsq + dtnsq1) * w - dtnsq1 * dtnsq * (dpsi + dphi);
b = dtnsq1 * dtnsq * w;
if (a >= 0.) {
eta = (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
if (w * eta > 0.) {
eta = -w / (dpsi + dphi);
}
temp = eta - dtnsq;
if (temp <= 0.) {
eta /= 2.;
}
eta /= *sigma + sqrt(eta + *sigma * *sigma);
tau += eta;
*sigma += eta;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
delta[j] -= eta;
work[j] += eta;
}
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = ii;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (work[j] * delta[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
tau2 = work[*n] * delta[*n];
temp = z__[*n] / tau2;
phi = z__[*n] * temp;
dphi = temp * temp;
erretm = (-phi - psi) * 8. + erretm - phi + rhoinv;
w = rhoinv + phi + psi;
}
*info = 1;
goto L240;
} else {
niter = 1;
ip1 = *i__ + 1;
delsq = (d__[ip1] - d__[*i__]) * (d__[ip1] + d__[*i__]);
delsq2 = delsq / 2.;
sq2 = sqrt((d__[*i__] * d__[*i__] + d__[ip1] * d__[ip1]) / 2.);
temp = delsq2 / (d__[*i__] + sq2);
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[*i__] + temp;
delta[j] = d__[j] - d__[*i__] - temp;
}
psi = 0.;
i__1 = *i__ - 1;
for (j = 1; j <= i__1; ++j) {
psi += z__[j] * z__[j] / (work[j] * delta[j]);
}
phi = 0.;
i__1 = *i__ + 2;
for (j = *n; j >= i__1; --j) {
phi += z__[j] * z__[j] / (work[j] * delta[j]);
}
c__ = rhoinv + psi + phi;
w = c__ + z__[*i__] * z__[*i__] / (work[*i__] * delta[*i__]) +
z__[ip1] * z__[ip1] / (work[ip1] * delta[ip1]);
geomavg = FALSE_;
if (w > 0.) {
orgati = TRUE_;
ii = *i__;
sglb = 0.;
sgub = delsq2 / (d__[*i__] + sq2);
a = c__ * delsq + z__[*i__] * z__[*i__] + z__[ip1] * z__[ip1];
b = z__[*i__] * z__[*i__] * delsq;
if (a > 0.) {
tau2 = b * 2. / (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
} else {
tau2 = (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
}
tau = tau2 / (d__[*i__] + sqrt(d__[*i__] * d__[*i__] + tau2));
temp = sqrt(eps);
if (d__[*i__] <= temp * d__[ip1] && (d__1 = z__[*i__], abs(d__1)) <= temp &&
d__[*i__] > 0.) {
d__1 = d__[*i__] * 10.;
tau = min(d__1, sgub);
geomavg = TRUE_;
}
} else {
orgati = FALSE_;
ii = ip1;
sglb = -delsq2 / (d__[ii] + sq2);
sgub = 0.;
a = c__ * delsq - z__[*i__] * z__[*i__] - z__[ip1] * z__[ip1];
b = z__[ip1] * z__[ip1] * delsq;
if (a < 0.) {
tau2 = b * 2. / (a - sqrt((d__1 = a * a + b * 4. * c__, abs(d__1))));
} else {
tau2 = -(a + sqrt((d__1 = a * a + b * 4. * c__, abs(d__1)))) / (c__ * 2.);
}
tau = tau2 / (d__[ip1] + sqrt((d__1 = d__[ip1] * d__[ip1] + tau2, abs(d__1))));
}
*sigma = d__[ii] + tau;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] = d__[j] + d__[ii] + tau;
delta[j] = d__[j] - d__[ii] - tau;
}
iim1 = ii - 1;
iip1 = ii + 1;
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = iim1;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (work[j] * delta[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
dphi = 0.;
phi = 0.;
i__1 = iip1;
for (j = *n; j >= i__1; --j) {
temp = z__[j] / (work[j] * delta[j]);
phi += z__[j] * temp;
dphi += temp * temp;
erretm += phi;
}
w = rhoinv + phi + psi;
swtch3 = FALSE_;
if (orgati) {
if (w < 0.) {
swtch3 = TRUE_;
}
} else {
if (w > 0.) {
swtch3 = TRUE_;
}
}
if (ii == 1 || ii == *n) {
swtch3 = FALSE_;
}
temp = z__[ii] / (work[ii] * delta[ii]);
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w += temp;
erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + abs(temp) * 3.;
if (abs(w) <= eps * erretm) {
goto L240;
}
if (w <= 0.) {
sglb = max(sglb, tau);
} else {
sgub = min(sgub, tau);
}
++niter;
if (!swtch3) {
dtipsq = work[ip1] * delta[ip1];
dtisq = work[*i__] * delta[*i__];
if (orgati) {
d__1 = z__[*i__] / dtisq;
c__ = w - dtipsq * dw + delsq * (d__1 * d__1);
} else {
d__1 = z__[ip1] / dtipsq;
c__ = w - dtisq * dw - delsq * (d__1 * d__1);
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
if (c__ == 0.) {
if (a == 0.) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi + dphi);
} else {
a = z__[ip1] * z__[ip1] + dtisq * dtisq * (dpsi + dphi);
}
}
eta = b / a;
} else if (a <= 0.) {
eta = (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
} else {
dtiim = work[iim1] * delta[iim1];
dtiip = work[iip1] * delta[iip1];
temp = rhoinv + psi + phi;
if (orgati) {
temp1 = z__[iim1] / dtiim;
temp1 *= temp1;
c__ = temp - dtiip * (dpsi + dphi) -
(d__[iim1] - d__[iip1]) * (d__[iim1] + d__[iip1]) * temp1;
zz[0] = z__[iim1] * z__[iim1];
if (dpsi < temp1) {
zz[2] = dtiip * dtiip * dphi;
} else {
zz[2] = dtiip * dtiip * (dpsi - temp1 + dphi);
}
} else {
temp1 = z__[iip1] / dtiip;
temp1 *= temp1;
c__ = temp - dtiim * (dpsi + dphi) -
(d__[iip1] - d__[iim1]) * (d__[iim1] + d__[iip1]) * temp1;
if (dphi < temp1) {
zz[0] = dtiim * dtiim * dpsi;
} else {
zz[0] = dtiim * dtiim * (dpsi + (dphi - temp1));
}
zz[2] = z__[iip1] * z__[iip1];
}
zz[1] = z__[ii] * z__[ii];
dd[0] = dtiim;
dd[1] = delta[ii] * work[ii];
dd[2] = dtiip;
dlaed6_(&niter, &orgati, &c__, dd, zz, &w, &eta, info);
if (*info != 0) {
swtch3 = FALSE_;
*info = 0;
dtipsq = work[ip1] * delta[ip1];
dtisq = work[*i__] * delta[*i__];
if (orgati) {
d__1 = z__[*i__] / dtisq;
c__ = w - dtipsq * dw + delsq * (d__1 * d__1);
} else {
d__1 = z__[ip1] / dtipsq;
c__ = w - dtisq * dw - delsq * (d__1 * d__1);
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
if (c__ == 0.) {
if (a == 0.) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi + dphi);
} else {
a = z__[ip1] * z__[ip1] + dtisq * dtisq * (dpsi + dphi);
}
}
eta = b / a;
} else if (a <= 0.) {
eta = (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
}
}
if (w * eta >= 0.) {
eta = -w / dw;
}
eta /= *sigma + sqrt(*sigma * *sigma + eta);
temp = tau + eta;
if (temp > sgub || temp < sglb) {
if (w < 0.) {
eta = (sgub - tau) / 2.;
} else {
eta = (sglb - tau) / 2.;
}
if (geomavg) {
if (w < 0.) {
if (tau > 0.) {
eta = sqrt(sgub * tau) - tau;
}
} else {
if (sglb > 0.) {
eta = sqrt(sglb * tau) - tau;
}
}
}
}
prew = w;
tau += eta;
*sigma += eta;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] += eta;
delta[j] -= eta;
}
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = iim1;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (work[j] * delta[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
dphi = 0.;
phi = 0.;
i__1 = iip1;
for (j = *n; j >= i__1; --j) {
temp = z__[j] / (work[j] * delta[j]);
phi += z__[j] * temp;
dphi += temp * temp;
erretm += phi;
}
tau2 = work[ii] * delta[ii];
temp = z__[ii] / tau2;
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + abs(temp) * 3.;
swtch = FALSE_;
if (orgati) {
if (-w > abs(prew) / 10.) {
swtch = TRUE_;
}
} else {
if (w > abs(prew) / 10.) {
swtch = TRUE_;
}
}
iter = niter + 1;
for (niter = iter; niter <= 400; ++niter) {
if (abs(w) <= eps * erretm) {
goto L240;
}
if (w <= 0.) {
sglb = max(sglb, tau);
} else {
sgub = min(sgub, tau);
}
if (!swtch3) {
dtipsq = work[ip1] * delta[ip1];
dtisq = work[*i__] * delta[*i__];
if (!swtch) {
if (orgati) {
d__1 = z__[*i__] / dtisq;
c__ = w - dtipsq * dw + delsq * (d__1 * d__1);
} else {
d__1 = z__[ip1] / dtipsq;
c__ = w - dtisq * dw - delsq * (d__1 * d__1);
}
} else {
temp = z__[ii] / (work[ii] * delta[ii]);
if (orgati) {
dpsi += temp * temp;
} else {
dphi += temp * temp;
}
c__ = w - dtisq * dpsi - dtipsq * dphi;
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
if (c__ == 0.) {
if (a == 0.) {
if (!swtch) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi + dphi);
} else {
a = z__[ip1] * z__[ip1] + dtisq * dtisq * (dpsi + dphi);
}
} else {
a = dtisq * dtisq * dpsi + dtipsq * dtipsq * dphi;
}
}
eta = b / a;
} else if (a <= 0.) {
eta = (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
} else {
dtiim = work[iim1] * delta[iim1];
dtiip = work[iip1] * delta[iip1];
temp = rhoinv + psi + phi;
if (swtch) {
c__ = temp - dtiim * dpsi - dtiip * dphi;
zz[0] = dtiim * dtiim * dpsi;
zz[2] = dtiip * dtiip * dphi;
} else {
if (orgati) {
temp1 = z__[iim1] / dtiim;
temp1 *= temp1;
temp2 = (d__[iim1] - d__[iip1]) * (d__[iim1] + d__[iip1]) * temp1;
c__ = temp - dtiip * (dpsi + dphi) - temp2;
zz[0] = z__[iim1] * z__[iim1];
if (dpsi < temp1) {
zz[2] = dtiip * dtiip * dphi;
} else {
zz[2] = dtiip * dtiip * (dpsi - temp1 + dphi);
}
} else {
temp1 = z__[iip1] / dtiip;
temp1 *= temp1;
temp2 = (d__[iip1] - d__[iim1]) * (d__[iim1] + d__[iip1]) * temp1;
c__ = temp - dtiim * (dpsi + dphi) - temp2;
if (dphi < temp1) {
zz[0] = dtiim * dtiim * dpsi;
} else {
zz[0] = dtiim * dtiim * (dpsi + (dphi - temp1));
}
zz[2] = z__[iip1] * z__[iip1];
}
}
dd[0] = dtiim;
dd[1] = delta[ii] * work[ii];
dd[2] = dtiip;
dlaed6_(&niter, &orgati, &c__, dd, zz, &w, &eta, info);
if (*info != 0) {
swtch3 = FALSE_;
*info = 0;
dtipsq = work[ip1] * delta[ip1];
dtisq = work[*i__] * delta[*i__];
if (!swtch) {
if (orgati) {
d__1 = z__[*i__] / dtisq;
c__ = w - dtipsq * dw + delsq * (d__1 * d__1);
} else {
d__1 = z__[ip1] / dtipsq;
c__ = w - dtisq * dw - delsq * (d__1 * d__1);
}
} else {
temp = z__[ii] / (work[ii] * delta[ii]);
if (orgati) {
dpsi += temp * temp;
} else {
dphi += temp * temp;
}
c__ = w - dtisq * dpsi - dtipsq * dphi;
}
a = (dtipsq + dtisq) * w - dtipsq * dtisq * dw;
b = dtipsq * dtisq * w;
if (c__ == 0.) {
if (a == 0.) {
if (!swtch) {
if (orgati) {
a = z__[*i__] * z__[*i__] + dtipsq * dtipsq * (dpsi + dphi);
} else {
a = z__[ip1] * z__[ip1] + dtisq * dtisq * (dpsi + dphi);
}
} else {
a = dtisq * dtisq * dpsi + dtipsq * dtipsq * dphi;
}
}
eta = b / a;
} else if (a <= 0.) {
eta = (a - sqrt((d__1 = a * a - b * 4. * c__, abs(d__1)))) / (c__ * 2.);
} else {
eta = b * 2. / (a + sqrt((d__1 = a * a - b * 4. * c__, abs(d__1))));
}
}
}
if (w * eta >= 0.) {
eta = -w / dw;
}
eta /= *sigma + sqrt(*sigma * *sigma + eta);
temp = tau + eta;
if (temp > sgub || temp < sglb) {
if (w < 0.) {
eta = (sgub - tau) / 2.;
} else {
eta = (sglb - tau) / 2.;
}
if (geomavg) {
if (w < 0.) {
if (tau > 0.) {
eta = sqrt(sgub * tau) - tau;
}
} else {
if (sglb > 0.) {
eta = sqrt(sglb * tau) - tau;
}
}
}
}
prew = w;
tau += eta;
*sigma += eta;
i__1 = *n;
for (j = 1; j <= i__1; ++j) {
work[j] += eta;
delta[j] -= eta;
}
dpsi = 0.;
psi = 0.;
erretm = 0.;
i__1 = iim1;
for (j = 1; j <= i__1; ++j) {
temp = z__[j] / (work[j] * delta[j]);
psi += z__[j] * temp;
dpsi += temp * temp;
erretm += psi;
}
erretm = abs(erretm);
dphi = 0.;
phi = 0.;
i__1 = iip1;
for (j = *n; j >= i__1; --j) {
temp = z__[j] / (work[j] * delta[j]);
phi += z__[j] * temp;
dphi += temp * temp;
erretm += phi;
}
tau2 = work[ii] * delta[ii];
temp = z__[ii] / tau2;
dw = dpsi + dphi + temp * temp;
temp = z__[ii] * temp;
w = rhoinv + phi + psi + temp;
erretm = (phi - psi) * 8. + erretm + rhoinv * 2. + abs(temp) * 3.;
if (w * prew > 0. && abs(w) > abs(prew) / 10.) {
swtch = !swtch;
}
}
*info = 1;
}
L240:
return 0;
}
#ifdef __cplusplus
}
#endif