| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/src/ |
| H A D | Solvmat.h | 184 class IEMatrix; variable
238 class IEMatrix
254 IEMatrix(int I, shared_ptr<BaseMolecule> _mol, shared_ptr<SHCalc> sh_calc, int p,
258 IEMatrix(shared_ptr<IEMatrix> imat_in);
261 void init_from_other(shared_ptr<IEMatrix> other);
489 shared_ptr<IEMatrix> IE,
520 shared_ptr<IEMatrix> IE,
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| H A D | Solver.h | 35 vector<shared_ptr<IEMatrix> > _IE_;
82 int p, vector<shared_ptr<IEMatrix> > imats,
126 vector<shared_ptr<IEMatrix> > get_IE() { return _IE_; } in get_IE()
158 vector<shared_ptr<IEMatrix> > _IE_;
200 vector<shared_ptr<HMatrix> > _H, vector<shared_ptr<IEMatrix> > _IE,
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| H A D | Solvmat.cpp | 247 IEMatrix::IEMatrix(int I, shared_ptr<BaseMolecule> _mol, in IEMatrix() function in IEMatrix
260 IEMatrix::IEMatrix(shared_ptr<IEMatrix> imat_in) in IEMatrix() function in IEMatrix
269 void IEMatrix::init_from_file(string imatfile, int k ) in init_from_file()
275 void IEMatrix::init_from_other(shared_ptr<IEMatrix> other) in init_from_other()
282 MyMatrix<double> IEMatrix::get_IE_k(int k) in get_IE_k()
299 void IEMatrix::write_mat_k_reg(string imatFname, int k) in write_mat_k_reg()
318 void IEMatrix::write_mat_k(string imatFname, int k) in write_mat_k()
573 void IEMatrix::calc_vals(shared_ptr<BaseMolecule> _mol, in calc_vals()
583 void IEMatrix::reset_mat() in reset_mat()
928 shared_ptr<IEMatrix> IE, in calc_vals()
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| H A D | Gradsolvmat.h | 336 void calc_all_vals(shared_ptr<IEMatrix> IE,
339 void calc_val_k(int k, shared_ptr<IEMatrix> IE,
360 shared_ptr<IEMatrix> IE,
365 shared_ptr<IEMatrix> IE,
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| H A D | PBSAM.h | 58 vector<shared_ptr<IEMatrix > > imats_;
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| H A D | PBSAM.cpp | 248 auto imt = make_shared<IEMatrix>(idx0, _syst_->get_moli(idx0), in initialize_pbsam()
252 imats_[idx0] = make_shared<IEMatrix>(idx0, _syst_->get_moli(idx0), in initialize_pbsam()
278 imats_[idx] = make_shared<IEMatrix>(imats_[idx0]); in initialize_pbsam()
310 vector<shared_ptr<IEMatrix> > sub_i; in initialize_pbsam()
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| H A D | Gradsolvmat.cpp | 159 void GradFMatrix::calc_all_vals(shared_ptr<IEMatrix> IE, in calc_all_vals()
166 void GradFMatrix::calc_val_k(int k, shared_ptr<IEMatrix> IE, in calc_val_k()
264 shared_ptr<IEMatrix> IE, in calc_all_vals()
276 shared_ptr<IEMatrix> IE, in calc_val_k()
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| H A D | Solver.cpp | 87 _IE_[I] = make_shared<IEMatrix>(I, _mol, _shCalc, p_, _expConsts_, false); in Solver()
113 int p, vector<shared_ptr<IEMatrix> > imats, in Solver()
170 _IE_[I] = make_shared<IEMatrix>(I, _mol, _shCalc, p_, _expConsts_, false); in Solver()
559 vector<shared_ptr<IEMatrix> > _IE, in GradSolver()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/unittest/ |
| H A D | SolverUnitTest.h | 373 IEMatrix ieMatTest(0, mol, SHCalcTest, pol, _expcons, false, 20, true); in TEST_F()
415 IEMatrix ieMatTest(0, mol, SHCalcTest, pol, _expcons, false, 20, true); in TEST_F()
552 auto imat = make_shared<IEMatrix> (0, mol, SHCalcTest, pol, _expcons, in TEST_F()
587 IEMatrix ieMatTest(0, mol, SHCalcTest, pol, _expcons, true); in TEST_F()
635 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
714 IEMatrix ieMatTest(0, sys->get_moli(0), in TEST_F()
766 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
845 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
958 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
1064 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
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| H A D | TMatrixUnitTest.h | 53 IEMatrix ieMatTest(0, sys->get_moli(0), SHCalcTest, pol, in TEST_F()
115 IEMatrix ieMatTest(0, sys->get_moli(0), SHCalcTest, pol, in TEST_F()
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| H A D | EnergyForceUnitTest.h | 56 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
123 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
215 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
311 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
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| H A D | ElectrostaticsUnitTest.h | 58 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
142 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
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| H A D | SolverTest.h | 103 IEMatrix ieMatTest(0, sys->get_moli(i), in RunSolverTest()
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| H A D | BDUnitTest.h | 121 IEMatrix ieMatTest(0, sys->get_moli(i), in TEST_F()
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