View CMakeCache.txt
| # This is the CMakeCache file. | |
| # For build in directory: /home/pbarletta/amber20_src/build | |
| # It was generated by CMake: /usr/bin/cmake | |
| # You can edit this file to change values found and used by cmake. | |
| # If you do not want to change any of the values, simply exit the editor. | |
| # If you do want to change a value, simply edit, save, and exit the editor. | |
| # The syntax for the file is as follows: | |
| # KEY:TYPE=VALUE | |
| # KEY is the name of a variable in the cache. | |
| # TYPE is a hint to GUIs for the type of VALUE, DO NOT EDIT TYPE!. |
View config.h
| # Compatibility config.h generated by the CMake build system | |
| ############################################################################### | |
| # (1) Location of the installation | |
| BASEDIR=/usr/local/amber20_src/build | |
| AMBER_PREFIX=/usr/local/amber20// | |
| BINDIR=$(AMBER_PREFIX)/bin |
pgbarletta
/ nvcc_errors.txt
Created Aug 26, 2018
View nvcc_errors.txt
| /usr/include/CGAL/Triangulation_3.h:2294:1: error: prototype for ‘CGAL::Triangulation_3<GT, Tds, Lock_data_structure>::Triangle CGAL::Triangulation_3<GT, Tds, Lock_data_structure>::triangle(typename CGAL::Default::Get<typename CGAL::Default::Get<Tds_, CGAL::Triangulation_data_structure_3<CGAL::Triangulation_vertex_base_3<GT>, CGAL::Triangulation_cell_base_3<GT> > >::type, CGAL::Triangulation_data_structure_3<CGAL::Triangulation_vertex_base_3<GT>, CGAL::Triangulation_cell_base_3<GT> > >::type::Cell_handle, int) const’ does not match any in class ‘CGAL::Triangulation_3<GT, Tds, Lock_data_structure>’ | |
| triangle(const Cell_handle c, int i) const | |
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | |
| /usr/include/CGAL/Triangulation_3.h:772:10: error: candidates are: CGAL::Triangulation_3<GT, Tds, Lock_data_structure>::Triangle CGAL::Triangulation_3<GT, Tds, Lock_data_structure>::triangle(const Facet&) const | |
| Triangle triangle(const Facet & f) const | |
| ^~~~~~~~ | |
| /usr/include/CGAL/Triangulation_3.h:770:10: error: CG |
pgbarletta
/ 99999_4xcp.pdb
Created Jun 8, 2018
View 99999_4xcp.pdb
| ATOM 1 N PHE 1 36.629 31.298 16.713 1.00 0.00 N | |
| ATOM 2 H1 PHE 1 37.504 31.800 16.668 1.00 0.00 H | |
| ATOM 3 H2 PHE 1 36.681 30.534 16.055 1.00 0.00 H | |
| ATOM 4 H3 PHE 1 35.908 31.927 16.391 1.00 0.00 H | |
| ATOM 5 CA PHE 1 36.256 30.646 17.997 1.00 0.00 C | |
| ATOM 6 HA PHE 1 36.986 29.855 18.172 1.00 0.00 H | |
| ATOM 7 CB PHE 1 36.397 31.604 19.188 1.00 0.00 C | |
| ATOM 8 HB2 PHE 1 37.410 31.821 19.526 1.00 0.00 H | |
| ATOM 9 HB3 PHE 1 35.896 32.527 18.895 1.00 0.00 H | |
| ATOM 10 CG PHE 1 35.788 31.068 20.432 1.00 0.00 C |
pgbarletta
/ piola.cpp
Created Jun 8, 2018
View piola.cpp
| #include <iostream> | |
| #include <chemfiles.hpp> | |
| int main() { | |
| chemfiles::Trajectory in_trj("/home/german/labo/18/lbp/run/4xcp/pca/full_avg_4xcp.pdb"); | |
| std::cout << " " << in_trj.nsteps() << '\n'; |
View gcc_output
| tes.c:6:25: error: initializer element is not constant | |
| CHFL_TRAJECTORY* file = chfl_trajectory_open("1M14.pdb", 'r'); | |
| ^~~~~~~~~~~~~~~~~~~~ | |
| tes.c:7:21: error: initializer element is not constant | |
| CHFL_FRAME* frame = chfl_frame(); | |
| ^~~~~~~~~~ | |
| tes.c:8:1: warning: data definition has no type or storage class | |
| chfl_trajectory_read(file, frame); | |
| ^~~~~~~~~~~~~~~~~~~~ | |
| tes.c:8:1: warning: type defaults to ‘int’ in declaration of ‘chfl_trajectory_read’ [-Wimplicit-int] |
View in.pdb
| CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 | |
| HETATM 1 N LEU X 1 40.926 -6.340 63.315 1.00 0.00 N | |
| HETATM 2 CA LEU X 1 40.484 -7.629 62.734 1.00 0.00 C | |
| HETATM 3 C LEU X 1 39.802 -7.453 61.421 1.00 0.00 C | |
| HETATM 4 O LEU X 1 38.621 -7.113 61.369 1.00 0.00 O | |
| HETATM 5 CB LEU X 1 39.482 -8.330 63.668 1.00 0.00 C | |
| HETATM 6 CG LEU X 1 38.808 -9.558 63.028 1.00 0.00 C | |
| HETATM 7 CD1 LEU X 1 39.815 -10.682 62.752 1.00 0.00 C | |
| HETATM 8 CD2 LEU X 1 37.588 -10.016 63.845 1.00 0.00 C | |
| HETATM 9 N LEU X 2 40.535 -7.673 60.314 1.00 0.00 N |
View 19_1svd_1M14_A.pdb
| ATOM 1 N LEU 1 42.449 -4.318 61.525 1.00120.89 N | |
| ATOM 2 CA LEU 1 42.007 -5.607 60.944 1.00120.89 C | |
| ATOM 3 C LEU 1 41.325 -5.431 59.631 1.00120.89 C | |
| ATOM 4 O LEU 1 40.144 -5.091 59.579 1.00120.89 O | |
| ATOM 5 CB LEU 1 41.005 -6.308 61.878 1.00120.89 C | |
| ATOM 6 CG LEU 1 40.331 -7.536 61.238 1.00120.89 C | |
| ATOM 7 CD1 LEU 1 41.338 -8.660 60.962 1.00120.89 C | |
| ATOM 8 CD2 LEU 1 39.111 -7.994 62.055 1.00120.89 C | |
| ATOM 9 N LEU 2 40.945 -6.290 58.698 1.00 9.79 N | |
| ATOM 10 CA LEU 2 40.287 -6.210 57.386 1.00 9.79 C |
View genesis_public_key
| 04512d75bee7d50d701e93b2f7dea868ea34dd64ab80549b0847ee5a7b279fc097bea214167af80564cbae4d0100540c6e6a2b813b8f9f4a3ed1915abccf9315ed;mrbarletta |
pgbarletta
/ pdb
Created Oct 23, 2017
View pdb
| MODEL 1 | |
| CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 | |
| ATOM 1 N LEU X 1 38.189 -9.860 64.203 1.00 0.00 | |
| ATOM 2 CA LEU X 1 37.378 -8.650 64.228 1.00 0.00 | |
| ATOM 3 CB LEU X 1 38.164 -7.511 64.879 1.00 0.00 | |
| ATOM 4 CG LEU X 1 37.241 -6.305 65.093 1.00 0.00 | |
| ATOM 5 CD1 LEU X 1 35.942 -6.730 65.783 1.00 0.00 | |
| ATOM 6 CD2 LEU X 1 37.977 -5.268 65.928 1.00 0.00 | |
| ATOM 7 C LEU X 1 36.908 -8.246 62.827 1.00 0.00 | |
| ATOM 8 O LEU X 1 35.740 -7.908 62.632 1.00 0.00 |
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