/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/src/ |
H A D | PhysCalcSAM.cpp | 27 eint += (LHN->get_mat_knm(k, n, m).real()*H->get_mat_knm(k, n, m).real() in calc_energy() 28 +LHN->get_mat_knm(k, n, m).imag()*H->get_mat_knm(k, n, m).imag()); in calc_energy() 58 inner1.set_cart(d, dLHN->get_mat_knm(k, n, m).get_cart(d).real() in calc_fI() 59 * H->get_mat_knm(k, n, m).real() + in calc_fI() 60 dLHN->get_mat_knm(k, n, m).get_cart(d).imag() in calc_fI() 61 * H->get_mat_knm(k, n, m).imag() ); in calc_fI() 62 inner2.set_cart(d, dH->get_mat_knm(k, n, m).get_cart(d).real() in calc_fI() 63 * LHN->get_mat_knm(k, n, m).real() + in calc_fI() 64 dH->get_mat_knm(k, n, m).get_cart(d).imag() in calc_fI() 65 * LHN->get_mat_knm(k, n, m).imag()); in calc_fI()
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H A D | Solvmat.h | 91 cmplx get_mat_knm(int k, int n, int m) { return mat_[k](n, m+p_); } in get_mat_knm() function 112 double real = M.get_mat_knm( k, n, m).real(); 113 double imag = M.get_mat_knm( k, n, m).imag(); 135 double real = get_mat_knm( k, n, m).real(); in print_kmat() 136 double imag = get_mat_knm( k, n, m).imag(); in print_kmat() 166 double real = get_mat_knm( k, n, m).real(); in print_kmat_to_file() 167 double imag = get_mat_knm( k, n, m).imag(); in print_kmat_to_file() 311 cmplx get_mat_knm(int k, int n, int m) { return mat_cmplx_[k](n,m+p_); } in get_mat_knm() function 358 double real = get_mat_knm( k, n, m).real(); in print_analytical() 359 double imag = get_mat_knm( k, n, m).imag(); in print_analytical()
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H A D | Solvmat.cpp | 198 val += get_mat_knm(k, n, m); in calc_vals() 238 val += get_mat_knm(k, n, m); in calc_vals() 826 inner += ak*LF->get_mat_knm(k, n, m); in calc_vals() 827 inner -= ak*in_k[n]*(LH->get_mat_knm(k, n, m)+LHN->get_mat_knm(k, n, m)); in calc_vals() 870 inner *= ( ak * (LH->get_mat_knm(k, n, m) + LHN->get_mat_knm(k, n, m))); in calc_vals() 916 val += get_mat_knm(k, n, m); in init() 944 inner *= prev->get_mat_knm(k, l, s); in calc_vals() 945 inner += F->get_mat_knm(k, l, s); in calc_vals() 946 inner += XH->get_mat_knm(k, l, s); in calc_vals() 1055 inner += XF->get_mat_knm(k, l, s); in calc_vals() [all …]
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H A D | Gradsolvmat.cpp | 87 val1=dH->get_mat_knm(k,n,m)*exp_ka*(n*bkn-(2*n+1)*bkn1); in calc_val_k() 88 val2=dF->get_mat_knm(k,n,m)*(2*n+1-n*eps_); in calc_val_k() 89 val3=dLF->get_mat_knm(k, n, m)*n*eps_*ak; in calc_val_k() 91 val4 = (dLH->get_mat_knm(k,n,m)+dLHN->get_mat_knm(k,n,m)) * inner * ak; in calc_val_k() 144 val1 = dH->get_mat_knm(k, n, m) * inner; in calc_val_k() 145 val2 = dF->get_mat_knm(k, n, m); in calc_val_k() 146 val3 = dLF->get_mat_knm(k, n, m) * ak; in calc_val_k() 147 val4 = (dLH->get_mat_knm(k,n,m)+dLHN->get_mat_knm(k,n,m))*ak*bin; in calc_val_k() 249 in = get_mat_knm(k,n,m)*shcalc->get_result(n,m)*((2*n+1)/(4*M_PI)); in calc_df_P() 526 in = get_mat_knm(k,n,m)*shcalc->get_result(n,m)*((2*n+1)/(4*M_PI)); in calc_dh_P()
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H A D | Gradsolvmat.h | 45 Ptx get_mat_knm(int k, int n, int m) { return mat_[k](n, m+p_); } in get_mat_knm() function 166 Ptx get_mat_knm(int k, int n, int m) { return mat_cmplx_[k](n,m+p_); } in get_mat_knm() function 230 real = (get_mat_knm( k, n, m).x()).real(); in print_analytical() 231 imag = (get_mat_knm( k, n, m).x()).imag(); in print_analytical() 234 real = (get_mat_knm( k, n, m).y()).real(); in print_analytical() 235 imag = (get_mat_knm( k, n, m).y()).imag(); in print_analytical() 238 real = (get_mat_knm( k, n, m).z()).real(); in print_analytical() 239 imag = (get_mat_knm( k, n, m).z()).imag(); in print_analytical()
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H A D | Solver.h | 118 {return _H_[I]->get_mat_knm(k, n, m);} in getH_ik_nm() 120 {return _F_[I]->get_mat_knm(k, n, m);} in getF_ik_nm() 124 {return _LHN_[I]->get_mat_knm(k, n, m);} in getLHN_ik_nm() 235 { return gradT_A_[wrt][I]->get_mat_knm(k, n, m); } in get_gradT_A_Ik_nm()
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H A D | Solver.cpp | 303 hnm_curr = _H_[I]->get_mat_knm(k, n, m); in calc_converge_H() 304 hnm_prev = ((inner) ? _prevH_[I]->get_mat_knm(k, n, m) : in calc_converge_H() 305 _outerH_[I]->get_mat_knm(k, n, m)); in calc_converge_H() 476 _outerH_[I]->set_mat_knm(k, n, m, _H_[I]->get_mat_knm(k, n, m)); in update_outerH() 488 _prevH_[I]->set_mat_knm(k, n, m, _H_[I]->get_mat_knm(k, n, m)); in update_prevH() 500 _rotH_[I]->set_mat_knm(k, n, m, _H_[I]->get_mat_knm(k, n, m)); in update_rotH() 811 dH_[wrt][I]->get_mat_knm(k, n, m)); in update_outer_gradH() 823 prev_dH_[wrt][I]->set_mat_knm(k, n, m, dH_[wrt][I]->get_mat_knm(k, n, m)); in update_prev_gradH()
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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 | 460 EXPECT_NEAR(emat_real[i][ct],emat.get_mat_knm(i,n,m).real(),preclim); in TEST_F() 461 EXPECT_NEAR(emat_imag[i][ct],emat.get_mat_knm(i,n,m).imag(),preclim); in TEST_F() 489 EXPECT_NEAR(lemt_real[i][ct],lemt.get_mat_knm(i,n,m).real(),preclim); in TEST_F() 490 EXPECT_NEAR(lemt_imag[i][ct],lemt.get_mat_knm(i,n,m).imag(),preclim); in TEST_F() 518 EXPECT_NEAR(hmat_real[i][ct],hmat.get_mat_knm(i,n,m).real(),preclim); in TEST_F() 519 EXPECT_NEAR(hmat_imag[i][ct],hmat.get_mat_knm(i,n,m).imag(),preclim); in TEST_F()
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