Group Transform::apply(const Group& g)
{
std::vector<Vec3d> vv;
Vec3d vtmp;
double x1, y1, z1;
int s = g.n_atom_;
for (int i = 0; i < s; ++i) {
vtmp = g.coordinates_[i];
x1 = rotv1_ * vtmp;
y1 = rotv2_ * vtmp;
z1 = rotv3_ * vtmp;
vtmp.set_coordinate(x1, y1, z1);
vtmp += translation_;
vv.push_back(vtmp);
}
Group gtmp(vv);
return gtmp;
}
double NLF1::evalF() // Evaluate Function
{
int result = 0;
ColumnVector gtmp(dim);
double time0 = get_wall_clock_time();
// *** CHANGE *** //
if (!application.getF(mem_xc,fvalue)) {
fcn_v(NLPFunction, dim, mem_xc, fvalue, gtmp, result, vptr);
application.update(result,dim,mem_xc,fvalue,gtmp);
nfevals++;
}
// *** CHANGE *** //
function_time = get_wall_clock_time() - time0;
if (debug_)
cout << "NLF1::evalF()\n"
<< "nfevals = " << nfevals << "\n"
<< "fvalue = " << fvalue << "\n"
<< "function time = " << function_time << "\n";
return fvalue;
}
ColumnVector NLF1::evalCF(const ColumnVector& x) // Evaluate Function at x
{
int result = 0;
ColumnVector cfx(ncnln);
Matrix gtmp(dim,ncnln);
double time0 = get_wall_clock_time();
// *** CHANGE *** //
if (!application.getCF(x,cfx)) {
confcn(NLPFunction, dim, x, cfx, gtmp, result);
application.constraint_update(result,dim,ncnln,x,cfx,gtmp);
}
// *** CHANGE *** //
function_time = get_wall_clock_time() - time0;
if (debug_)
cout << "NLF1::evalCF(x)\n"
<< "nfevals = " << nfevals << "\n"
// << "fvalue = " << cfx << "\n"
<< "function time = " << function_time << "\n";
return cfx;
}
double NLF1::evalF(const ColumnVector& x) // Evaluate Function at x
{
int result = 0;
double fx;
ColumnVector gtmp(dim);
double time0 = get_wall_clock_time();
// *** CHANGE *** //
if (!application.getF(x,fx)) {
fcn_v(NLPFunction, dim, x, fx, gtmp, result, vptr);
application.update(result,dim,x,fx,gtmp);
nfevals++;
}
// *** CHANGE *** //
function_time = get_wall_clock_time() - time0;
if (debug_)
cout << "NLF1::evalF(x)\n"
<< "nfevals = " << nfevals << "\n"
<< "fvalue = " << fx << "\n"
<< "function time = " << function_time << "\n";
return fx;
}