Gromacs  2020.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Functions
#include <memory>
#include <string>
#include "dimparams.h"
+ Include dependency graph for grid.h:
+ This graph shows which files directly or indirectly include this file:


This file contains datatypes and function declarations necessary for AWH to interface with the grid code.

The grid organizes spatial properties of the AWH coordinate points. This includes traversing points in a specific order, locating neighboring points and calculating distances. Multiple dimensions as well as periodic dimensions are supported.

: Replace this by a more generic grid class once that is available.
Viveca Lindahl
Berk Hess


class  gmx::GridAxis
 An axis, i.e. dimension, of the grid. More...
struct  gmx::GridPoint
 A point in the grid. More...
class  gmx::Grid
 The grid, generally multidimensional and periodic. More...


int gmx::multiDimGridIndexToLinear (const Grid &grid, const awh_ivec indexMulti)
 Convert a multidimensional grid point index to a linear one. More...
int gmx::multiDimArrayIndexToLinear (const awh_ivec indexMulti, int numDim, const awh_ivec numPointsDim)
 Convert multidimensional array index to a linear one. More...
void gmx::linearGridindexToMultiDim (const Grid &grid, int indexLinear, awh_ivec indexMulti)
 Convert a linear grid point index to a multidimensional one. More...
void gmx::linearArrayIndexToMultiDim (int indexLinear, int ndim, const awh_ivec numPointsDim, awh_ivec indexMulti)
 Convert a linear array index to a multidimensional one. More...
bool gmx::advancePointInSubgrid (const Grid &grid, const awh_ivec subgridOrigin, const awh_ivec subgridNpoints, int *gridPointIndex)
 Find the next grid point in the sub-part of the grid given a starting point. More...
void gmx::mapGridToDataGrid (std::vector< int > *gridpointToDatapoint, const double *const *data, int numDataPoints, const std::string &dataFilename, const Grid &grid, const std::string &correctFormatMessage)
 Maps each point in the grid to a point in the data grid. More...
double gmx::getDeviationFromPointAlongGridAxis (const Grid &grid, int dimIndex, int pointIndex, double value)
 Get the deviation along one dimension from the given value to a point in the grid. More...