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Martin Kurečka
Plumed AlphaFold
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c73de181
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c73de181
authored
8 years ago
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Gareth Tribello
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Added documentation to DistanceFromContour
[makedoc]
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src/multicolvar/DistanceFromContour.cpp
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@@ -26,6 +26,46 @@
#include
"tools/RootFindingBase.h"
#include
"vesselbase/ValueVessel.h"
//+PLUMEDOC COLVAR DISTANCE_FROM_CONTOUR
/*
Calculate the perpendicular distance from a Willard-Chandler dividing surface.
Suppose that you have calculated a multicolvar. By doing so you have calculated a
set of colvars, \f$s_i\f$, and each of these colvars has a well defined position in
space \f$(x_i,y_i,z_i)\f$. You can use this information to calculate a phase-field
model of the colvar density using:
\f[
p(x,y,x) = \sum_{i} s_i K\left[\frac{x-x_i}{\sigma_x},\frac{y-y_i}{\sigma_y},\frac{z-z_i}{\sigma_z} \right]
\f]
In this expression \f$\sigma_x, \sigma_y\f$ and \f$\sigma_z\f$ are bandwidth parameters and
\f$K\f$ is one of the \ref kernelfunctions. This is what is done within \ref MULTICOLVARDENS
The Willard-Chandler surface is a surface of constant density in the above phase field \f$p(x,y,z)\f$.
In other words, it is a set of points, \f$(x',y',z')\f$, in your box which have:
\f[
p(x',y',z') = \rho
\f]
where \f$\rho\f$ is some target density. This action caculates the distance projected on the \f$x, y\f$ or
\f$z\f$ axis between the position of some test particle and this surface of constant field density.
\par Examples
In this example atoms 2-100 are assumed to be concentraed along some part of the \f$z\f$ axis so that you
an interface between a liquid/solid and the vapour. The quantity dc measures the distance between the
surface at which the density of 2-100 atoms is equal to 0.2 and the position of the test particle atom 1.
\verbatim
dens: DENSITY SPECIES=2-100
dc: DISTANCE_FROM_CONTOUR DATA=dens ATOM=1 BANDWIDTH=0.5,0.5,0.5 DIR=z CONTOUR=0.2
\endverbatim
*/
//+ENDPLUMEDOC
namespace
PLMD
{
namespace
multicolvar
{
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