Gromacs
2022.2

Enforced rotation data for a single rotation group.
Public Attributes  
const t_rotgrp *  rotg = nullptr 
Input parameters for this group.  
int  groupIndex 
Index of this group within the set of groups.  
real  degangle 
Rotation angle in degrees.  
matrix  rotmat 
Rotation matrix.  
std::unique_ptr < gmx::LocalAtomSet >  atomSet 
The atoms subject to enforced rotation.  
rvec  vec 
The normalized rotation vector.  
real  V 
Rotation potential for this rotation group.  
rvec *  f_rot_loc 
Array to store the forces on the local atoms resulting from enforced rotation potential.  
real *  xc_ref_length 
Length of each x_rotref vector after x_rotref has been put into origin.  
rvec  xc_center 
Center of the rotation group positions, may be mass weighted.  
rvec  xc_ref_center 
Center of the rotation group reference positions.  
rvec *  xc 
Current (collective) positions.  
ivec *  xc_shifts 
Current (collective) shifts.  
ivec *  xc_eshifts 
Extra shifts since last DD step.  
rvec *  xc_old 
Old (collective) positions.  
rvec *  xc_norm 
Normalized form of the current positions.  
rvec *  xc_ref_sorted 
Reference positions (sorted in the same order as xc when sorted)  
int *  xc_sortind 
Where is a position found after sorting?  
real *  mc 
Collective masses.  
real *  mc_sorted 
Collective masses sorted.  
real  invmass 
one over the total mass of the rotation group  
real  torque_v 
Torque in the direction of rotation vector.  
real  angle_v 
Actual angle of the whole rotation group.  
real  weight_v 
Weights for angle determination.  
rvec *  xr_loc 
Local reference coords, correctly rotated.  
rvec *  x_loc_pbc 
Local current coords, correct PBC image.  
real *  m_loc 
Masses of the current local atoms.  
int  nslabs_alloc 
For this many slabs memory is allocated.  
int  slab_first 
Lowermost slab for that the calculation needs to be performed at a given time step.  
int  slab_last 
Uppermost slab ...  
int  slab_first_ref 
First slab for which ref. center is stored.  
int  slab_last_ref 
Last ...  
int  slab_buffer 
Slab buffer region around reference slabs.  
int *  firstatom 
First relevant atom for a slab.  
int *  lastatom 
Last relevant atom for a slab.  
rvec *  slab_center 
Gaussianweighted slab center.  
rvec *  slab_center_ref 
Gaussianweighted slab center for the reference positions.  
real *  slab_weights 
Sum of gaussian weights in a slab.  
real *  slab_torque_v 
Torque T = r x f for each slab. torque_v = m.v = angular momentum in the direction of v.  
real  max_beta 
min_gaussian from t_rotgrp is the minimum value the gaussian must have so that the force is actually evaluated. max_beta is just another way to put it  
real *  gn_atom 
Precalculated gaussians for a single atom.  
int *  gn_slabind 
Tells to which slab each precalculated gaussian belongs.  
rvec *  slab_innersumvec 
Inner sum of the flexible2 potential per slab; this is precalculated for optimization reasons.  
gmx_slabdata *  slab_data 
Holds atom positions and gaussian weights of atoms belonging to a slab.  
gmx_potfit *  PotAngleFit 
Used for fit type 'potential'.  