public static void SelfTest()
{
if (HDebug.Selftest() == false)
{
return;
}
string temppath = @"K:\temp\";
string tinkerpath_testgrad = "\"" + @"C:\Program Files\Tinker\bin-win64-8.2.1\testgrad.exe" + "\"";
string tinkerpath_testhess = "\"" + @"C:\Program Files\Tinker\bin-win64-8.2.1\testhess.exe" + "\"";
var xyz = Tinker.Xyz.FromLines(SelftestData.lines_1L2Y_xyz);
var prm = Tinker.Prm.FromLines(SelftestData.lines_charmm22_prm);
var univ = Universe.Build(xyz, prm);
var testhess = Tinker.Run.Testhess(tinkerpath_testhess, xyz, prm, temppath
, HessMatrixZeros: HessMatrixLayeredArray.ZerosHessMatrixLayeredArray
);
var testgrad = Tinker.Run.Testgrad(tinkerpath_testgrad, xyz, prm, temppath);
var hessinfo = Hess.HessInfo.FromTinker(xyz, prm, testhess.hess);
var hessforcinfo = HessForc.Coarse.HessForcInfo.From(hessinfo);
hessforcinfo.forc = testgrad.anlyts.GetForces(xyz.atoms);
var coarseinfo_debug = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: double.Epsilon
, options: new string[] { "Debug" }
);
var coarseinfo_simple = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: double.Epsilon
, options: new string[] { "SubSimple" }
);
double absmax_simple = (coarseinfo_debug.hess - coarseinfo_simple.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_simple) < 0.00000001);
double absmax_simple_forc = (coarseinfo_debug.forc.ToVector() - coarseinfo_simple.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_simple_forc) < 0.00000001);
var coarseinfo_1iter = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: double.Epsilon
, options: new string[] { "OneIter" }
);
double absmax_1iter = (coarseinfo_debug.hess - coarseinfo_1iter.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_1iter) < 0.00000001);
double absmax_1iter_forc = (coarseinfo_debug.forc.ToVector() - coarseinfo_1iter.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_1iter_forc) < 0.00000001);
var coarseinfo_iter = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: double.Epsilon
, options: null
);
double absmax_iter = (coarseinfo_debug.hess - coarseinfo_iter.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_iter) < 0.00000001);
double absmax_iter_forc = (coarseinfo_debug.forc.ToVector() - coarseinfo_iter.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_iter_forc) < 0.00000001);
double tolerance = 1.0E-6; // 0.00001;
var coarseinfo_1iter_tolerant = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: tolerance
, options: new string[] { "OneIter" }
);
double absmax_1iter_tolerant = (coarseinfo_debug.hess - coarseinfo_1iter_tolerant.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_1iter_tolerant) < tolerance * 10);
double absmax_1iter_tolerant_forc = (coarseinfo_debug.forc.ToVector() - coarseinfo_1iter_tolerant.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_1iter_tolerant_forc) < tolerance * 10);
var coarseinfo_iter_tolerant = HessForc.Coarse.GetCoarseHessForc
(hessforcinfo
, coords: hessinfo.coords
, GetIdxKeepListRemv: GetIdxKeepListRemv
, ila: null
, thres_zeroblk: tolerance
, options: null
);
double absmax_iter_tolerant = (coarseinfo_debug.hess - coarseinfo_iter_tolerant.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_iter_tolerant) < tolerance * 10);
double absmax_iter_tolerant_forc = (coarseinfo_debug.forc.ToVector() - coarseinfo_iter_tolerant.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_iter_tolerant_forc) < tolerance * 10);
string tempfilepath = HFile.GetTempPath(temppath, "test_serialzation_CoarseHessForc.dat");
HSerialize.Serialize(tempfilepath, null, coarseinfo_iter_tolerant);
var coarseinfo_iter_tolerant2 = HSerialize.Deserialize <HessForcInfo>(tempfilepath, null);
double absmax_iter_tolerant_file = (coarseinfo_iter_tolerant.hess - coarseinfo_iter_tolerant.hess).HAbsMax();
HDebug.Assert(Math.Abs(absmax_iter_tolerant_file) == 0);
double absmax_iter_tolerant_file_forc = (coarseinfo_iter_tolerant.forc.ToVector() - coarseinfo_iter_tolerant.forc.ToVector()).ToArray().MaxAbs();
HDebug.Assert(Math.Abs(absmax_iter_tolerant_file_forc) == 0);
HFile.Delete(tempfilepath);
}