German P. Barletta pgbarletta

## result.jl
struct Result
    profile::Any
    score::Any
end

## gist:360040302c9874dc91b9356366f00c93
     -6.9827E-03      -1.2060E-02      -3.3270E-03       5.5845E-03      -3.2249E-04       4.7521E-03       1.4404E-02       8.0357E-03       9.3137E-03      -9.2654E-03       5.0851E-03      -4.1534E-03       8.0331E-03      -1.8683E-02      -3.0116E-03      -1.7126E-02       4.6249E-03       4.3449E-04       3.4349E-03       4.7597E-03      -1.9952E-02      -1.4510E-02       1.9948E-02      -1.1514E-02       5.2085E-04       1.2077E-02      -2.7057E-03       6.2760E-03      -1.5432E-02       2.1348E-02
     -1.0917E-02      -1.8234E-02      -1.0469E-02       1.2871E-03      -9.4562E-03       1.7884E-02       1.7945E-02       3.8684E-03       1.5073E-02      -6.8396E-03       1.7008E-02       5.2361E-03       7.9040E-03      -3.3773E-03       3.0501E-03       8.9497E-03      -1.7244E-03      -2.3878E-03       2.3819E-03      -1.0553E-02       1.9088E-02      -9.6169E-03      -2.7147E-03      -2.7411E-03      -4.7664E-03       9.2445E-05      -7.8470E-03       3.2568E-03      -1.0433E-02      -1.3052E-02


## gist:4c5d8a540379ce5d321fad3c09470948
  -6.9827E-03   -1.2060E-02   -3.3270E-03    5.5845E-03   -3.2249E-04    4.7521E-03    1.4404E-02    8.0357E-03    9.3137E-03   -9.2654E-03    5.0851E-03   -4.1534E-03    8.0331E-03   -1.8683E-02   -3.0116E-03   -1.7126E-02    4.6249E-03    4.3449E-04    3.4349E-03    4.7597E-03   -1.9952E-02   -1.4510E-02    1.9948E-02   -1.1514E-02    5.2085E-04    1.2077E-02   -2.7057E-03    6.2760E-03   -1.5432E-02    2.1348E-02
  -1.0917E-02   -1.8234E-02   -1.0469E-02    1.2871E-03   -9.4562E-03    1.7884E-02    1.7945E-02    3.8684E-03    1.5073E-02   -6.8396E-03    1.7008E-02    5.2361E-03    7.9040E-03   -3.3773E-03    3.0501E-03    8.9497E-03   -1.7244E-03   -2.3878E-03    2.3819E-03   -1.0553E-02    1.9088E-02   -9.6169E-03   -2.7147E-03   -2.7411E-03   -4.7664E-03    9.2445E-05   -7.8470E-03    3.2568E-03   -1.0433E-02   -1.3052E-02
   6.4556E-03    6.5247E-03    7.8063E-03   -8.7517E-03   -2.4766E-03   -7.2918E-04   -4.7568E-03    1.6271E-02    2.9609E-03   -9.9944E-03    1.6501E-02    3.1646E-03    5.3735E-03

## 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!.

## 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

## 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

## 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

## 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';

## 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]

## 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
	-6.9827E-03 -1.2060E-02 -3.3270E-03 5.5845E-03 -3.2249E-04 4.7521E-03 1.4404E-02 8.0357E-03 9.3137E-03 -9.2654E-03 5.0851E-03 -4.1534E-03 8.0331E-03 -1.8683E-02 -3.0116E-03 -1.7126E-02 4.6249E-03 4.3449E-04 3.4349E-03 4.7597E-03 -1.9952E-02 -1.4510E-02 1.9948E-02 -1.1514E-02 5.2085E-04 1.2077E-02 -2.7057E-03 6.2760E-03 -1.5432E-02 2.1348E-02
	-1.0917E-02 -1.8234E-02 -1.0469E-02 1.2871E-03 -9.4562E-03 1.7884E-02 1.7945E-02 3.8684E-03 1.5073E-02 -6.8396E-03 1.7008E-02 5.2361E-03 7.9040E-03 -3.3773E-03 3.0501E-03 8.9497E-03 -1.7244E-03 -2.3878E-03 2.3819E-03 -1.0553E-02 1.9088E-02 -9.6169E-03 -2.7147E-03 -2.7411E-03 -4.7664E-03 9.2445E-05 -7.8470E-03 3.2568E-03 -1.0433E-02 -1.3052E-02
	-6.9827E-03 -1.2060E-02 -3.3270E-03 5.5845E-03 -3.2249E-04 4.7521E-03 1.4404E-02 8.0357E-03 9.3137E-03 -9.2654E-03 5.0851E-03 -4.1534E-03 8.0331E-03 -1.8683E-02 -3.0116E-03 -1.7126E-02 4.6249E-03 4.3449E-04 3.4349E-03 4.7597E-03 -1.9952E-02 -1.4510E-02 1.9948E-02 -1.1514E-02 5.2085E-04 1.2077E-02 -2.7057E-03 6.2760E-03 -1.5432E-02 2.1348E-02
	-1.0917E-02 -1.8234E-02 -1.0469E-02 1.2871E-03 -9.4562E-03 1.7884E-02 1.7945E-02 3.8684E-03 1.5073E-02 -6.8396E-03 1.7008E-02 5.2361E-03 7.9040E-03 -3.3773E-03 3.0501E-03 8.9497E-03 -1.7244E-03 -2.3878E-03 2.3819E-03 -1.0553E-02 1.9088E-02 -9.6169E-03 -2.7147E-03 -2.7411E-03 -4.7664E-03 9.2445E-05 -7.8470E-03 3.2568E-03 -1.0433E-02 -1.3052E-02
	6.4556E-03 6.5247E-03 7.8063E-03 -8.7517E-03 -2.4766E-03 -7.2918E-04 -4.7568E-03 1.6271E-02 2.9609E-03 -9.9944E-03 1.6501E-02 3.1646E-03 5.3735E-03
	# 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!.

	# 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
	/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
	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
	#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';
	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]
	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