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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/tools/
H A Dcsg_fmatch.h29 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_;
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H A Dcsg_reupdate.cc104 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/tools/
H A Dcsg_fmatch.h29 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 …]
H A Dcsg_reupdate.cc104 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/
H A DREADME.rst17 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
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/src/tests/
H A Dtest_histogramnew.cc33 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()
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H A Dtest_reducedgraph.cc36 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 …]
H A Dtest_reducededge.cc33 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 …]
H A Dtest_graph_base.cc36 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 …]
H A Dtest_graphalgorithm.cc47 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 …]
H A Dtest_table.cc33 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 …]
H A Dtest_thread.cc35 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/tools-9c102e0/src/tests/
H A Dtest_histogramnew.cc33 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 …]
H A Dtest_reducedgraph.cc36 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 …]
H A Dtest_reducededge.cc33 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 …]
H A Dtest_graph_base.cc36 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 …]
H A Dtest_graphalgorithm.cc47 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 …]
H A Dtest_table.cc33 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 …]
H A Dtest_thread.cc35 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/csgapps/part_dist/
H A Dpart_dist.cc33 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/csgapps/part_dist/
H A Dpart_dist.cc33 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_overlap_filter.cc32 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_overlap_filter.cc32 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/
H A DREADME.rst5 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
/dports/science/votca/votca-2021.2-18560-gfbe18d971/tools/tools-9c102e0/
H A DREADME.rst5 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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