structure, which contains CubicSpline object with related parameters More...
#include <csg_fmatch.h>
Public Member Functions | |
| SplineInfo (votca::Index index, bool bonded_interaction, votca::Index matr_pos_col, votca::tools::Property *options) | |
| constructor | |
Public Attributes | |
| votca::Index | num_splinefun |
| number of spline functions | |
| votca::Index | num_gridpoints |
| number of spline grid points | |
| votca::Index | num_outgrid |
| number of grid points for output | |
| votca::Index | splineIndex |
| interaction index | |
| bool | bonded |
| true for bonded interactions, false for non-bonded | |
| bool | periodic |
| true if tabulated forces are periodic (e.g. for dihedral interactions) | |
| bool | threebody |
| true if non-bonded interaction is threebody interaction | |
| double | a |
| additional variables for treating cutoff of | |
| double | sigma |
| double | gamma |
| votca::tools::CubicSpline | Spline |
| CubicSpline object. | |
| votca::Index | matr_pos |
| position in the A_ matrix (first coloumn which is occupied with this particular spline) | |
| double | dx_out |
| dx for output. Calculated in the code | |
| pair< votca::Index, votca::Index > | beadTypes |
| only for non-bonded interactions (seems like it is not used?) | |
| Eigen::VectorXd | block_res_f |
| Result of 1 block calculation for f. | |
| Eigen::VectorXd | block_res_f2 |
| Result of 1 block calculation for f''. | |
| Eigen::VectorXd | result |
| Final result: average over all blocks. | |
| Eigen::VectorXd | error |
| accuracy of the final result | |
| Eigen::VectorXd | resSum |
| sum of all block_res (used to calculate error) | |
| Eigen::VectorXd | resSum2 |
| sum of all squares of block_res (used to calculate error) | |
| Eigen::VectorXd | resultDer |
| Final result of derivatives: average over all blocks. | |
| Eigen::VectorXd | errorDer |
| accuracy of the final result | |
| Eigen::VectorXd | resSumDer |
| sum of all block_res | |
| Eigen::VectorXd | resSumDer2 |
| sum of all squares of block_res (used to calculate error) | |
| string | splineName |
| Spline Name. | |
| string | type1 |
| for non-bonded interactions: types of beads involved (type3 only used if threebody interaction) | |
| string | type2 |
| string | type3 |
| votca::tools::Property * | options_ |
| pointer to Property object to handle input options | |
Detailed Description
structure, which contains CubicSpline object with related parameters
Definition at line 69 of file csg_fmatch.h.
Constructor & Destructor Documentation
◆ SplineInfo()
| CGForceMatching::SplineInfo::SplineInfo | ( | votca::Index | index, |
| bool | bonded_interaction, | ||
| votca::Index | matr_pos_col, | ||
| votca::tools::Property * | options | ||
| ) |
constructor
Definition at line 173 of file csg_fmatch.cc.
Member Data Documentation
◆ a
| double CGForceMatching::SplineInfo::a |
additional variables for treating cutoff of
Definition at line 89 of file csg_fmatch.h.
◆ beadTypes
| pair<votca::Index, votca::Index> CGForceMatching::SplineInfo::beadTypes |
only for non-bonded interactions (seems like it is not used?)
Definition at line 100 of file csg_fmatch.h.
◆ block_res_f
| Eigen::VectorXd CGForceMatching::SplineInfo::block_res_f |
Result of 1 block calculation for f.
Definition at line 103 of file csg_fmatch.h.
◆ block_res_f2
| Eigen::VectorXd CGForceMatching::SplineInfo::block_res_f2 |
Result of 1 block calculation for f''.
Definition at line 105 of file csg_fmatch.h.
◆ bonded
| bool CGForceMatching::SplineInfo::bonded |
true for bonded interactions, false for non-bonded
Definition at line 82 of file csg_fmatch.h.
◆ dx_out
| double CGForceMatching::SplineInfo::dx_out |
dx for output. Calculated in the code
Definition at line 98 of file csg_fmatch.h.
◆ error
| Eigen::VectorXd CGForceMatching::SplineInfo::error |
accuracy of the final result
Definition at line 109 of file csg_fmatch.h.
◆ errorDer
| Eigen::VectorXd CGForceMatching::SplineInfo::errorDer |
accuracy of the final result
Definition at line 120 of file csg_fmatch.h.
◆ gamma
| double CGForceMatching::SplineInfo::gamma |
Definition at line 91 of file csg_fmatch.h.
◆ matr_pos
| votca::Index CGForceMatching::SplineInfo::matr_pos |
position in the A_ matrix (first coloumn which is occupied with this particular spline)
Definition at line 96 of file csg_fmatch.h.
◆ num_gridpoints
| votca::Index CGForceMatching::SplineInfo::num_gridpoints |
number of spline grid points
Definition at line 76 of file csg_fmatch.h.
◆ num_outgrid
| votca::Index CGForceMatching::SplineInfo::num_outgrid |
number of grid points for output
Definition at line 78 of file csg_fmatch.h.
◆ num_splinefun
| votca::Index CGForceMatching::SplineInfo::num_splinefun |
number of spline functions
Definition at line 74 of file csg_fmatch.h.
◆ options_
| votca::tools::Property* CGForceMatching::SplineInfo::options_ |
pointer to Property object to handle input options
Definition at line 133 of file csg_fmatch.h.
◆ periodic
| bool CGForceMatching::SplineInfo::periodic |
true if tabulated forces are periodic (e.g. for dihedral interactions)
Definition at line 85 of file csg_fmatch.h.
◆ resSum
| Eigen::VectorXd CGForceMatching::SplineInfo::resSum |
sum of all block_res (used to calculate error)
Definition at line 111 of file csg_fmatch.h.
◆ resSum2
| Eigen::VectorXd CGForceMatching::SplineInfo::resSum2 |
sum of all squares of block_res (used to calculate error)
Definition at line 113 of file csg_fmatch.h.
◆ resSumDer
| Eigen::VectorXd CGForceMatching::SplineInfo::resSumDer |
sum of all block_res
Definition at line 122 of file csg_fmatch.h.
◆ resSumDer2
| Eigen::VectorXd CGForceMatching::SplineInfo::resSumDer2 |
sum of all squares of block_res (used to calculate error)
Definition at line 124 of file csg_fmatch.h.
◆ result
| Eigen::VectorXd CGForceMatching::SplineInfo::result |
Final result: average over all blocks.
Definition at line 107 of file csg_fmatch.h.
◆ resultDer
| Eigen::VectorXd CGForceMatching::SplineInfo::resultDer |
Final result of derivatives: average over all blocks.
Definition at line 118 of file csg_fmatch.h.
◆ sigma
| double CGForceMatching::SplineInfo::sigma |
Definition at line 90 of file csg_fmatch.h.
◆ Spline
| votca::tools::CubicSpline CGForceMatching::SplineInfo::Spline |
CubicSpline object.
Definition at line 93 of file csg_fmatch.h.
◆ splineIndex
| votca::Index CGForceMatching::SplineInfo::splineIndex |
interaction index
Definition at line 80 of file csg_fmatch.h.
◆ splineName
| string CGForceMatching::SplineInfo::splineName |
Spline Name.
Definition at line 127 of file csg_fmatch.h.
◆ threebody
| bool CGForceMatching::SplineInfo::threebody |
true if non-bonded interaction is threebody interaction
Definition at line 87 of file csg_fmatch.h.
◆ type1
| string CGForceMatching::SplineInfo::type1 |
for non-bonded interactions: types of beads involved (type3 only used if threebody interaction)
Definition at line 130 of file csg_fmatch.h.
◆ type2
| string CGForceMatching::SplineInfo::type2 |
Definition at line 130 of file csg_fmatch.h.
◆ type3
| string CGForceMatching::SplineInfo::type3 |
Definition at line 130 of file csg_fmatch.h.
The documentation for this struct was generated from the following files:
- csg/src/tools/csg_fmatch.h
- csg/src/tools/csg_fmatch.cc
