Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F71370652
colvarbias_restraint.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Thu, Jul 11, 08:49
Size
4 KB
Mime Type
text/x-c++
Expires
Sat, Jul 13, 08:49 (2 d)
Engine
blob
Format
Raw Data
Handle
18943209
Attached To
rLAMMPS lammps
colvarbias_restraint.h
View Options
/// -*- c++ -*-
#ifndef COLVARBIAS_RESTRAINT_H
#define COLVARBIAS_RESTRAINT_H
#include "colvarbias.h"
/// \brief Bias restraint, optionally moving towards a target
/// (implementation of \link colvarbias \endlink)
class
colvarbias_restraint
:
public
colvarbias
{
public:
/// Retrieve colvar values and calculate their biasing forces
virtual
cvm
::
real
update
();
/// Load new configuration - force constant and/or centers only
virtual
void
change_configuration
(
std
::
string
const
&
conf
);
/// Calculate change in energy from using alternate configuration
virtual
cvm
::
real
energy_difference
(
std
::
string
const
&
conf
);
/// Read the bias configuration from a restart file
virtual
std
::
istream
&
read_restart
(
std
::
istream
&
is
);
/// Write the bias configuration to a restart file
virtual
std
::
ostream
&
write_restart
(
std
::
ostream
&
os
);
/// Write a label to the trajectory file (comment line)
virtual
std
::
ostream
&
write_traj_label
(
std
::
ostream
&
os
);
/// Output quantities such as the bias energy to the trajectory file
virtual
std
::
ostream
&
write_traj
(
std
::
ostream
&
os
);
/// \brief Constructor
colvarbias_restraint
(
std
::
string
const
&
conf
,
char
const
*
key
);
/// Destructor
virtual
~
colvarbias_restraint
();
protected:
/// \brief Potential function
virtual
cvm
::
real
restraint_potential
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
=
0
;
/// \brief Force function
virtual
colvarvalue
restraint_force
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
=
0
;
///\brief Unit scaling
virtual
cvm
::
real
restraint_convert_k
(
cvm
::
real
k
,
cvm
::
real
dist_measure
)
const
=
0
;
/// \brief Restraint centers
std
::
vector
<
colvarvalue
>
colvar_centers
;
/// \brief Restraint centers without wrapping or constraints applied
std
::
vector
<
colvarvalue
>
colvar_centers_raw
;
/// \brief Moving target?
bool
b_chg_centers
;
/// \brief New restraint centers
std
::
vector
<
colvarvalue
>
target_centers
;
/// \brief Amplitude of the restraint centers' increment at each step
/// (or stage) towards the new values (calculated from target_nsteps)
std
::
vector
<
colvarvalue
>
centers_incr
;
/// Whether to write the current restraint centers to the trajectory file
bool
b_output_centers
;
/// Whether to write the current accumulated work to the trajectory file
bool
b_output_acc_work
;
/// \brief Accumulated work
cvm
::
real
acc_work
;
/// \brief Restraint force constant
cvm
::
real
force_k
;
/// \brief Changing force constant?
bool
b_chg_force_k
;
/// \brief Restraint force constant (target value)
cvm
::
real
target_force_k
;
/// \brief Restraint force constant (starting value)
cvm
::
real
starting_force_k
;
/// \brief Lambda-schedule for custom varying force constant
std
::
vector
<
cvm
::
real
>
lambda_schedule
;
/// \brief Exponent for varying the force constant
cvm
::
real
force_k_exp
;
/// \brief Intermediate quantity to compute the restraint free energy
/// (in TI, would be the accumulating FE derivative)
cvm
::
real
restraint_FE
;
/// \brief Equilibration steps for restraint FE calculation through TI
cvm
::
real
target_equil_steps
;
/// \brief Number of stages over which to perform the change
/// If zero, perform a continuous change
int
target_nstages
;
/// \brief Number of current stage of the perturbation
int
stage
;
/// \brief Number of steps required to reach the target force constant
/// or restraint centers
long
target_nsteps
;
};
/// \brief Harmonic bias restraint
/// (implementation of \link colvarbias_restraint \endlink)
class
colvarbias_restraint_harmonic
:
public
colvarbias_restraint
{
public:
colvarbias_restraint_harmonic
(
std
::
string
const
&
conf
,
char
const
*
key
);
protected:
/// \brief Potential function
virtual
cvm
::
real
restraint_potential
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
;
/// \brief Force function
virtual
colvarvalue
restraint_force
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
;
///\brief Unit scaling
virtual
cvm
::
real
restraint_convert_k
(
cvm
::
real
k
,
cvm
::
real
dist_measure
)
const
;
};
/// \brief Linear bias restraint
/// (implementation of \link colvarbias_restraint \endlink)
class
colvarbias_restraint_linear
:
public
colvarbias_restraint
{
public:
colvarbias_restraint_linear
(
std
::
string
const
&
conf
,
char
const
*
key
);
protected:
/// \brief Potential function
virtual
cvm
::
real
restraint_potential
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
;
/// \brief Force function
virtual
colvarvalue
restraint_force
(
cvm
::
real
k
,
colvar
*
x
,
const
colvarvalue
&
xcenter
)
const
;
///\brief Unit scaling
virtual
cvm
::
real
restraint_convert_k
(
cvm
::
real
k
,
cvm
::
real
dist_measure
)
const
;
};
#endif
Event Timeline
Log In to Comment