mod_onecomplexe::one_complexe Type Reference

Objects stored in the list ( for complexes ) or in the array ( for trajectory ) More...

Collaboration diagram for mod_onecomplexe::one_complexe:

## 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

**Todo:**- check if used, in main array now

The documentation for this type was generated from the following file:

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