/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/tools/ |
H A D | csg_fmatch.h | 29 using namespace votca::csg; 72 votca::Index matr_pos_col, votca::tools::Property *options); 74 votca::Index num_splinefun; 78 votca::Index num_outgrid; 80 votca::Index splineIndex; 96 votca::Index matr_pos; 100 pair<votca::Index, votca::Index> beadTypes; 160 votca::Index frame_counter_; 162 votca::Index nbeads_; 174 votca::Index nframes_; [all …]
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H A D | csg_reupdate.cc | 104 votca::Index id = potentials_.size(); in BeginEvaluate() 175 votca::Index lamda_i = row - pos_start; in BeginEvaluate() 362 votca::Index lamda_i = row - pos_start; in REUpdateLamda() 373 votca::Index pos_start = potinfo->vec_pos; in AAavgNonbonded() 405 votca::Index lamda_i = row - pos_start; in AAavgNonbonded() 429 votca::Index lamda_j = col - pos_start; in AAavgNonbonded() 486 votca::Index pos_start = pot->vec_pos; in ForkWorker() 491 votca::Index lamda_i = row - pos_start; in ForkWorker() 601 votca::Index pos_start = potinfo->vec_pos; in EvalNonbonded() 615 votca::Index lamda_i = row - pos_start; in EvalNonbonded() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/tools/ |
H A D | csg_fmatch.h | 29 using namespace votca::csg; 72 votca::Index matr_pos_col, votca::tools::Property *options); in CreateXrayWaiver() 74 votca::Index num_splinefun; 78 votca::Index num_outgrid; 80 votca::Index splineIndex; 96 votca::Index matr_pos; in WaiveXray() 100 pair<votca::Index, votca::Index> beadTypes; 160 votca::Index frame_counter_; 162 votca::Index nbeads_; 174 votca::Index nframes_; [all …]
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H A D | csg_reupdate.cc | 104 votca::Index id = potentials_.size(); in BeginEvaluate() 175 votca::Index lamda_i = row - pos_start; in BeginEvaluate() 362 votca::Index lamda_i = row - pos_start; in REUpdateLamda() 373 votca::Index pos_start = potinfo->vec_pos; in AAavgNonbonded() 405 votca::Index lamda_i = row - pos_start; in AAavgNonbonded() 429 votca::Index lamda_j = col - pos_start; in AAavgNonbonded() 486 votca::Index pos_start = pot->vec_pos; in ForkWorker() 491 votca::Index lamda_i = row - pos_start; in ForkWorker() 601 votca::Index pos_start = potinfo->vec_pos; in EvalNonbonded() 615 votca::Index lamda_i = row - pos_start; in EvalNonbonded() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/ |
H A D | README.rst | 17 git clone -b ${version} --recursive https://github.com/votca/votca.git 18 cmake -B builddir -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} votca 26 docker pull votca/votca 27 docker run -it votca/votca /bin/bash 32 2. `Further Information <http://www.votca.org>`__ 38 `here <https://gitlab.mpcdf.mpg.de/votca/votca>`__ 41 …:target: https://www.codacy.com/gh/votca/votca?utm_source=github.com&utm_medium=referral&utm_conte… 42 .. |CI| image:: https://github.com/votca/votca/workflows/CI/badge.svg?branch=master 43 :target: https://github.com/votca/votca/actions?query=workflow%3ACI+branch%3Amaster 44 .. |Docker| image:: https://github.com/votca/votca/workflows/Docker/badge.svg?branch=master [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/src/tests/ |
H A D | test_histogramnew.cc | 33 using namespace votca::tools; 52 votca::Index value = static_cast<votca::Index>(step); in BOOST_AUTO_TEST_CASE() 61 votca::Index bins = hn.getNBins(); in BOOST_AUTO_TEST_CASE() 79 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(0)), 1); in BOOST_AUTO_TEST_CASE() 81 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(1)), 1); in BOOST_AUTO_TEST_CASE() 83 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(2)), 1); in BOOST_AUTO_TEST_CASE() 85 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(3)), 1); in BOOST_AUTO_TEST_CASE() 87 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(4)), 1); in BOOST_AUTO_TEST_CASE() 89 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(5)), 2); in BOOST_AUTO_TEST_CASE() 91 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(6)), 1); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_reducedgraph.cc | 36 using namespace votca::tools; 55 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 73 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 114 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 174 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 266 votca::Index ed0_1count = 0; in BOOST_AUTO_TEST_CASE() 267 votca::Index ed1_2count = 0; in BOOST_AUTO_TEST_CASE() 268 votca::Index ed2_6count = 0; in BOOST_AUTO_TEST_CASE() 322 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 513 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_reducededge.cc | 33 using namespace votca::tools; 52 ReducedEdge ed4(vector<votca::Index>{2, 3, 4}); in BOOST_AUTO_TEST_CASE() 53 ReducedEdge ed5(vector<votca::Index>{4, 3, 2}); in BOOST_AUTO_TEST_CASE() 57 ReducedEdge ed6(vector<votca::Index>{2, 6, 3, 1}); in BOOST_AUTO_TEST_CASE() 58 ReducedEdge ed7(vector<votca::Index>{1, 3, 6, 2}); in BOOST_AUTO_TEST_CASE() 65 ReducedEdge ed8(vector<votca::Index>{1, 2, 4, 1}); in BOOST_AUTO_TEST_CASE() 66 ReducedEdge ed9(vector<votca::Index>{2, 4, 1, 2}); in BOOST_AUTO_TEST_CASE() 101 vector<votca::Index> vertices{4, 1, 6, 7, 0}; in BOOST_AUTO_TEST_CASE() 112 vector<votca::Index> vertices{1, 3, 4, 5}; in BOOST_AUTO_TEST_CASE() 132 ReducedEdge ed6(vector<votca::Index>{1, 2, 3}); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_graph_base.cc | 36 using namespace votca::tools; 55 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 73 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 114 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 154 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 180 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 226 unordered_map<votca::Index, GraphNode> m_gn; 272 unordered_map<votca::Index, GraphNode> m_gn; 339 unordered_map<votca::Index, GraphNode> m_gn; 406 unordered_map<votca::Index, GraphNode> m_gn; [all …]
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H A D | test_graphalgorithm.cc | 47 using namespace votca::tools; 145 unordered_map<votca::Index, GraphNode> nodes; 500 votca::Index edge_count1_2 = 0; 611 votca::Index edge_count0_1 = 0; 612 votca::Index edge_count1_2 = 0; 613 votca::Index edge_count1_6 = 0; 614 votca::Index edge_count6_8 = 0; 615 votca::Index edge_count10_12 = 0; 616 votca::Index edge_count14_14 = 0; 684 votca::Index starting_vertex = 1; [all …]
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H A D | test_table.cc | 33 using namespace votca::tools; 79 for (votca::Index i = 0; i < 10; ++i) { in BOOST_AUTO_TEST_CASE() 80 votca::Index x = i; in BOOST_AUTO_TEST_CASE() 81 votca::Index y = 2 * x; in BOOST_AUTO_TEST_CASE() 82 BOOST_CHECK_EQUAL(static_cast<votca::Index>(x_v(i)), in BOOST_AUTO_TEST_CASE() 83 static_cast<votca::Index>(tb.x(i))); in BOOST_AUTO_TEST_CASE() 84 BOOST_CHECK_EQUAL(static_cast<votca::Index>(y_v(i)), in BOOST_AUTO_TEST_CASE() 85 static_cast<votca::Index>(tb.y(i))); in BOOST_AUTO_TEST_CASE() 86 BOOST_CHECK_EQUAL(x, static_cast<votca::Index>(tb.x(i))); in BOOST_AUTO_TEST_CASE() 88 BOOST_CHECK_EQUAL(x, static_cast<votca::Index>(x_v(i))); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_thread.cc | 35 using namespace votca::tools; 39 votca::Index factorial_; 40 votca::Index sum_; 43 votca::Index getFactorial() const { return sum_; } in getFactorial() 44 void setFactorial(votca::Index factorial) { factorial_ = factorial; } in setFactorial() 49 for (votca::Index val = 2; val <= factorial_; ++val) { in Run() 72 votca::Index numberThreads = 6; in BOOST_AUTO_TEST_CASE() 75 for (votca::Index count = 0; count < numberThreads; ++count) { in BOOST_AUTO_TEST_CASE() 76 votca::Index factorial_value = count + 1; in BOOST_AUTO_TEST_CASE() 83 for (votca::Index count = 0; count < numberThreads; ++count) { in BOOST_AUTO_TEST_CASE() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/tools-9c102e0/src/tests/ |
H A D | test_histogramnew.cc | 33 using namespace votca::tools; 52 votca::Index value = static_cast<votca::Index>(step); 61 votca::Index bins = hn.getNBins(); 79 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(0)), 1); 81 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(1)), 1); 83 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(2)), 1); 85 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(3)), 1); 87 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(4)), 1); 89 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(5)), 2); 91 BOOST_CHECK_EQUAL(static_cast<votca::Index>(dat.y(6)), 1); [all …]
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H A D | test_reducedgraph.cc | 36 using namespace votca::tools; 55 unordered_map<votca::Index, GraphNode> m_gn; 73 unordered_map<votca::Index, GraphNode> m_gn; 114 unordered_map<votca::Index, GraphNode> m_gn; 174 unordered_map<votca::Index, GraphNode> m_gn; 266 votca::Index ed0_1count = 0; 267 votca::Index ed1_2count = 0; 268 votca::Index ed2_6count = 0; 322 unordered_map<votca::Index, GraphNode> m_gn; 513 unordered_map<votca::Index, GraphNode> m_gn; [all …]
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H A D | test_reducededge.cc | 33 using namespace votca::tools; 52 ReducedEdge ed4(vector<votca::Index>{2, 3, 4}); 53 ReducedEdge ed5(vector<votca::Index>{4, 3, 2}); 57 ReducedEdge ed6(vector<votca::Index>{2, 6, 3, 1}); 58 ReducedEdge ed7(vector<votca::Index>{1, 3, 6, 2}); 65 ReducedEdge ed8(vector<votca::Index>{1, 2, 4, 1}); 66 ReducedEdge ed9(vector<votca::Index>{2, 4, 1, 2}); 101 vector<votca::Index> vertices{4, 1, 6, 7, 0}; 112 vector<votca::Index> vertices{1, 3, 4, 5}; 132 ReducedEdge ed6(vector<votca::Index>{1, 2, 3}); [all …]
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H A D | test_graph_base.cc | 36 using namespace votca::tools; 55 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 73 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 114 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 154 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 180 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 226 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 272 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 339 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() 406 unordered_map<votca::Index, GraphNode> m_gn; in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_graphalgorithm.cc | 47 using namespace votca::tools; 145 unordered_map<votca::Index, GraphNode> nodes; 500 votca::Index edge_count1_2 = 0; 611 votca::Index edge_count0_1 = 0; 612 votca::Index edge_count1_2 = 0; 613 votca::Index edge_count1_6 = 0; 614 votca::Index edge_count6_8 = 0; 615 votca::Index edge_count10_12 = 0; 616 votca::Index edge_count14_14 = 0; 684 votca::Index starting_vertex = 1; [all …]
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H A D | test_table.cc | 33 using namespace votca::tools; 79 for (votca::Index i = 0; i < 10; ++i) { in BOOST_AUTO_TEST_CASE() 80 votca::Index x = i; in BOOST_AUTO_TEST_CASE() 81 votca::Index y = 2 * x; in BOOST_AUTO_TEST_CASE() 82 BOOST_CHECK_EQUAL(static_cast<votca::Index>(x_v(i)), in BOOST_AUTO_TEST_CASE() 83 static_cast<votca::Index>(tb.x(i))); in BOOST_AUTO_TEST_CASE() 84 BOOST_CHECK_EQUAL(static_cast<votca::Index>(y_v(i)), in BOOST_AUTO_TEST_CASE() 85 static_cast<votca::Index>(tb.y(i))); in BOOST_AUTO_TEST_CASE() 86 BOOST_CHECK_EQUAL(x, static_cast<votca::Index>(tb.x(i))); in BOOST_AUTO_TEST_CASE() 88 BOOST_CHECK_EQUAL(x, static_cast<votca::Index>(x_v(i))); in BOOST_AUTO_TEST_CASE() [all …]
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H A D | test_thread.cc | 35 using namespace votca::tools; 39 votca::Index factorial_; 40 votca::Index sum_; 43 votca::Index getFactorial() const { return sum_; } in getFactorial() 44 void setFactorial(votca::Index factorial) { factorial_ = factorial; } in setFactorial() 49 for (votca::Index val = 2; val <= factorial_; ++val) { in Run() 72 votca::Index numberThreads = 6; in BOOST_AUTO_TEST_CASE() 75 for (votca::Index count = 0; count < numberThreads; ++count) { in BOOST_AUTO_TEST_CASE() 76 votca::Index factorial_value = count + 1; in BOOST_AUTO_TEST_CASE() 83 for (votca::Index count = 0; count < numberThreads; ++count) { in BOOST_AUTO_TEST_CASE() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/csgapps/part_dist/ |
H A D | part_dist.cc | 33 using namespace votca::csg; 34 using namespace votca::tools; 44 votca::csg::HelpTextHeader("csg_part_dist"); in help_text() 137 votca::Index n_bins = (votca::Index)((max - min) / (1. * step) + 1); in main() 138 vector<votca::Index> ptypes; in main() 141 votca::Index analyzed_frames(0); in main() 200 votca::Index n_part = 0; in main() 230 votca::Index frame_id = 0; in main() 277 for (votca::Index j = 0; j < votca::Index(ptypes.size()); ++j) { in main() 314 for (votca::Index ptype : ptypes) { in main() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/csgapps/part_dist/ |
H A D | part_dist.cc | 33 using namespace votca::csg; 34 using namespace votca::tools; 44 votca::csg::HelpTextHeader("csg_part_dist"); in help_text() 137 votca::Index n_bins = (votca::Index)((max - min) / (1. * step) + 1); in main() 138 vector<votca::Index> ptypes; in main() 141 votca::Index analyzed_frames(0); in main() 200 votca::Index n_part = 0; in main() 230 votca::Index frame_id = 0; in main() 277 for (votca::Index j = 0; j < votca::Index(ptypes.size()); ++j) { in main() 314 for (votca::Index ptype : ptypes) { in main() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
H A D | test_overlap_filter.cc | 32 using namespace votca::xtp; 46 votca::tools::Property prop; 89 std::vector<votca::Index> ref = {0}; 90 std::vector<votca::Index> results = 94 for (votca::Index i = 0; i < votca::Index(ref.size()); i++) { 99 std::vector<votca::Index> results2 = 101 std::vector<votca::Index> ref2 = {1}; 102 for (votca::Index i = 0; i < votca::Index(ref2.size()); i++) { 112 std::vector<votca::Index> results3 = 117 for (votca::Index i = 0; i < votca::Index(ref3.size()); i++) { [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/ |
H A D | test_overlap_filter.cc | 32 using namespace votca::xtp; 46 votca::tools::Property prop; in BOOST_AUTO_TEST_CASE() 89 std::vector<votca::Index> ref = {0}; in BOOST_AUTO_TEST_CASE() 90 std::vector<votca::Index> results = in BOOST_AUTO_TEST_CASE() 94 for (votca::Index i = 0; i < votca::Index(ref.size()); i++) { in BOOST_AUTO_TEST_CASE() 99 std::vector<votca::Index> results2 = in BOOST_AUTO_TEST_CASE() 101 std::vector<votca::Index> ref2 = {1}; in BOOST_AUTO_TEST_CASE() 102 for (votca::Index i = 0; i < votca::Index(ref2.size()); i++) { in BOOST_AUTO_TEST_CASE() 112 std::vector<votca::Index> results3 = in BOOST_AUTO_TEST_CASE() 117 for (votca::Index i = 0; i < votca::Index(ref3.size()); i++) { in BOOST_AUTO_TEST_CASE() [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/ |
H A D | README.rst | 5 Further information on VOTCA can be found at http://www.votca.org 7 You can contact the VOTCA Development Team at devs@votca.org. 10 …:target: https://www.codacy.com/gh/votca/tools?utm_source=github.com&utm_medium=referral&utm_conte… 11 .. |codecov| image:: https://codecov.io/gh/votca/tools/branch/master/graph/badge.svg 12 :target: https://codecov.io/gh/votca/tools 13 .. |CI| image:: https://github.com/votca/votca/workflows/CI/badge.svg?branch=master 14 :target: https://github.com/votca/votca/actions?query=workflow%3ACI+branch%3Amaster
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/tools-9c102e0/ |
H A D | README.rst | 5 Further information on VOTCA can be found at http://www.votca.org 7 You can contact the VOTCA Development Team at devs@votca.org. 10 …:target: https://www.codacy.com/gh/votca/tools?utm_source=github.com&utm_medium=referral&utm_conte… 11 .. |codecov| image:: https://codecov.io/gh/votca/tools/branch/master/graph/badge.svg 12 :target: https://codecov.io/gh/votca/tools 13 .. |CI| image:: https://github.com/votca/votca/workflows/CI/badge.svg?branch=master 14 :target: https://github.com/votca/votca/actions?query=workflow%3ACI+branch%3Amaster
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