Objects stored in the list ( for complexes ) or in the array ( for trajectory ) More...
Public Attributes | |
real(kind=8), dimension(:), allocatable | real_ocompl |
energy terms, variable number but keep always the order : electrostatic, el desolvation, apolar desol (hydrophobic), repulsive lennard-jones, lennard-jones, image-charge More... | |
integer, dimension(:), allocatable | int_ocompl |
intger to be stored: 1:ntraj, 2:nstep, 3:nprotein, 4: nconf More... | |
real(kind=8), dimension(:), allocatable | other_real_ocompl |
Aditional terms: for trajectory time, for complexes occurence, average energy, deviation of energy terms The standard deviation in only computed when the results are writen to disk, only the sum of the square is updated during the computation. More... | |
integer, dimension(:), allocatable | box |
box info for sdamm, keep trace when a protein change box with PBC. Used only by tools for computing diffusion. More... | |
real(kind=8) | sum_square_energy |
independent variable used during simulation, used for computing the standart deviation, temporary never printed or read More... | |
logical | ibox |
if true, use the box information with PBC, could move into parent as well More... | |
real(kind=8), dimension(3) | position |
coordinates and orientation, it has a fixed size and is mandatory More... | |
real(kind=8), dimension(3) | orient_x |
real(kind=8), dimension(3) | orient_y |
Objects stored in the list ( for complexes ) or in the array ( for trajectory )
Allow variable number of fields :
integer terms ( trajectory number, step number, protein number and conformation) in int_compl
energy terms ( electrostatic, el. desolvation, apolar desol. (hydrophobic), repulsive lennard-jones ) in real_ocompl. They can be sum up ( el1-2 + el2-1 ) or writen separately
other real terms ( occurence, average total energy and standard deviation of the standard energy ) for complexes
or ( time ) for trajectory in other_real_ocompl
Print box informations when periodic boundary conditions are used
Can write the data in binary or ascii format
integer, dimension(:), allocatable mod_onecomplexe::one_complexe::box |
box info for sdamm, keep trace when a protein change box with PBC. Used only by tools for computing diffusion.
logical mod_onecomplexe::one_complexe::ibox |
if true, use the box information with PBC, could move into parent as well
integer, dimension(:), allocatable mod_onecomplexe::one_complexe::int_ocompl |
intger to be stored: 1:ntraj, 2:nstep, 3:nprotein, 4: nconf
real ( kind=8 ), dimension( 3 ) mod_onecomplexe::one_complexe::orient_x |
real ( kind=8 ), dimension( 3 ) mod_onecomplexe::one_complexe::orient_y |
real ( kind=8 ), dimension(:), allocatable mod_onecomplexe::one_complexe::other_real_ocompl |
Aditional terms: for trajectory time, for complexes occurence, average energy, deviation of energy terms
The standard deviation in only computed when the results are writen to disk, only the sum of the square is updated during the computation.
real ( kind=8 ), dimension( 3 ) mod_onecomplexe::one_complexe::position |
coordinates and orientation, it has a fixed size and is mandatory
real ( kind=8 ), dimension(:), allocatable mod_onecomplexe::one_complexe::real_ocompl |
energy terms, variable number but keep always the order : electrostatic, el desolvation, apolar desol (hydrophobic), repulsive lennard-jones, lennard-jones, image-charge
real ( kind=8 ) mod_onecomplexe::one_complexe::sum_square_energy |
independent variable used during simulation, used for computing the standart deviation, temporary never printed or read