Data type and methods dealing with PI calcs in staging coordinates. More...
Functions | |
| subroutine, public | staging_env_create (staging_env, staging_section, p, kT, error) |
| creates the data needed for a staging transformation | |
| subroutine, public | staging_release (staging_env, error) |
| releases the staging environment | |
| subroutine, public | staging_retain (staging_env, error) |
| retains a staging_env | |
| subroutine, public | staging_init_masses (staging_env, mass, mass_beads, mass_fict, Q, error) |
| initializes the masses and fictitious masses compatibly with the staging information | |
| subroutine, public | staging_x2u (staging_env, ux, x, error) |
| Transforms from the x into the u variables using a staging transformation for the positions. | |
| subroutine, public | staging_u2x (staging_env, ux, x, error) |
| transform from the u variable to the x (back staging transformation for the positions) | |
| subroutine, public | staging_f2uf (staging_env, uf, f, error) |
| staging transformation for the forces | |
| subroutine, public | staging_calc_uf_h (staging_env, mass_beads, ux, uf_h, e_h, error) |
| calculates the harmonic force in the staging basis | |
Variables | |
| LOGICAL, parameter, private | debug_this_module = .TRUE. |
| CHARACTER(len=*), parameter, private | moduleN = 'pint_staging' |
| INTEGER, save, private | last_staging_id = 0 |
Detailed Description
Data type and methods dealing with PI calcs in staging coordinates.
- History
- 2006-02 created 2006-11 modified so it might actually work [hforbert] 2009-04-07 moved from pint_types module to a separate file [lwalewski]
Function Documentation
| subroutine,public pint_staging::staging_calc_uf_h | ( | TYPE(staging_env_type),pointer | staging_env, |
| REAL(kind=dp),dimension(:, :),pointer | mass_beads, | ||
| REAL(kind=dp),dimension(:, :),pointer | ux, | ||
| REAL(kind=dp),dimension(:, :),pointer | uf_h, | ||
| REAL(KIND=dp),intent(out) | e_h, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
calculates the harmonic force in the staging basis
- Parameters:
-
staging_env the staging environment mass_beads the masses of the beads ux the positions of the beads in the staging basis uf_h the harmonic forces (not accelerations) error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 391 of file pint_staging.f90.
References CPPostcondition.
Referenced by pint_methods::pint_calc_uf_h().
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| subroutine,public pint_staging::staging_env_create | ( | TYPE(staging_env_type),pointer | staging_env, |
| TYPE(section_vals_type),pointer | staging_section, | ||
| INTEGER,intent(in) | p, | ||
| REAL(kind=dp),intent(in) | kT, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
creates the data needed for a staging transformation
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 42 of file pint_staging.f90.
References CPPostcondition, and last_staging_id.
| subroutine,public pint_staging::staging_f2uf | ( | TYPE(staging_env_type),pointer | staging_env, |
| REAL(kind=dp),dimension(:, :),intent(out) | uf, | ||
| REAL(kind=dp),dimension(:, :),intent(in) | f, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
staging transformation for the forces
- Parameters:
-
staging_env the environment for the staging transformation uf will contain the forces after for the transformed variable f the forces to transform error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 326 of file pint_staging.f90.
References CPPostcondition.
Referenced by pint_transformations::pint_f2uf().
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| subroutine,public pint_staging::staging_init_masses | ( | TYPE(staging_env_type),pointer | staging_env, |
| REAL(kind=dp),dimension(:),intent(in) | mass, | ||
| REAL(kind=dp),dimension(:, :),intent(out),optional | mass_beads, | ||
| REAL(kind=dp),dimension(:, :),intent(out),optional | mass_fict, | ||
| REAL(kind=dp),dimension(:),intent(out),optional | Q, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
initializes the masses and fictitious masses compatibly with the staging information
- Parameters:
-
staging_env the definition of the staging transformation masses *input* the masses of the particles mass_beads masses of the beads mass_fict the fictitious masses Q masses of the nose thermostats error variable to control error logging, stopping,... see module cp_error_handling
- History
- 11.2003 created [fawzi]
Definition at line 155 of file pint_staging.f90.
References CPPostcondition, and error.
| subroutine,public pint_staging::staging_release | ( | TYPE(staging_env_type),pointer | staging_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
releases the staging environment
- Parameters:
-
staging_env the staging_env to release error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 91 of file pint_staging.f90.
References CPPostconditionNoFail.
| subroutine,public pint_staging::staging_retain | ( | TYPE(staging_env_type),pointer | staging_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
retains a staging_env
- Parameters:
-
staging_env the staging_env to retain error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 122 of file pint_staging.f90.
| subroutine,public pint_staging::staging_u2x | ( | TYPE(staging_env_type),pointer | staging_env, |
| REAL(kind=dp),dimension(:, :),intent(in) | ux, | ||
| REAL(kind=dp),dimension(:, :),intent(out) | x, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
transform from the u variable to the x (back staging transformation for the positions)
- Parameters:
-
staging_env the environment for the staging transformation ux the u variable (positions to be backtransformed) x will contain the positions error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 267 of file pint_staging.f90.
References CPPostcondition.
| subroutine,public pint_staging::staging_x2u | ( | TYPE(staging_env_type),pointer | staging_env, |
| REAL(kind=dp),dimension(:, :),intent(out) | ux, | ||
| REAL(kind=dp),dimension(:, :),intent(in) | x, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Transforms from the x into the u variables using a staging transformation for the positions.
- Parameters:
-
staging_env the environment for the staging transformation ux will contain the u variable x the positions to transform error variable to control error logging, stopping,... see module cp_error_handling
Definition at line 225 of file pint_staging.f90.
Variable Documentation
| LOGICAL,parameter,private pint_staging::debug_this_module = .TRUE. |
Definition at line 24 of file pint_staging.f90.
| INTEGER,save,private pint_staging::last_staging_id = 0 |
Definition at line 27 of file pint_staging.f90.
Referenced by staging_env_create().
| CHARACTER(len=*),parameter,private pint_staging::moduleN = 'pint_staging' |
Definition at line 25 of file pint_staging.f90.
