Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
3b4dca22
Commit
3b4dca22
authored
Aug 14, 2015
by
peastman
Browse files
Removed obsolete reference multipole code
parent
bfc34052
Changes
2
Expand all
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
3 additions
and
1270 deletions
+3
-1270
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
...ence/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
+3
-1261
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
...erence/src/SimTKReference/AmoebaReferenceMultipoleForce.h
+0
-9
No files found.
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @
3b4dca22
This diff is collapsed.
Click to expand it.
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @
3b4dca22
...
...
@@ -24,9 +24,6 @@
#ifndef __AmoebaReferenceMultipoleForce_H__
#define __AmoebaReferenceMultipoleForce_H__
#define SPHERICAL_MULTIPOLES 1
#define DEBUG_MULTIPOLES 0
#include "RealVec.h"
#include "openmm/AmoebaMultipoleForce.h"
#include "AmoebaReferenceGeneralizedKirkwoodForce.h"
...
...
@@ -41,7 +38,6 @@ typedef MapIntRealOpenMM::iterator MapIntRealOpenMMI;
typedef
MapIntRealOpenMM
::
const_iterator
MapIntRealOpenMMCI
;
#if SPHERICAL_MULTIPOLES
// A few useful constants for the spherical harmonic multipole code.
const
RealOpenMM
oneThird
=
1.0
/
3.0
;
const
RealOpenMM
twoThirds
=
2.0
/
3.0
;
...
...
@@ -53,7 +49,6 @@ const RealOpenMM sqrtThree = sqrt(3.0);
const
RealOpenMM
oneNinth
=
1.0
/
9.0
;
const
RealOpenMM
fourOverFortyFive
=
4.0
/
45.0
;
const
RealOpenMM
fourOverFifteen
=
4.0
/
15.0
;
#endif // SPHERICAL_MULTIPOLES
/**
...
...
@@ -608,10 +603,8 @@ protected:
RealOpenMM
charge
;
RealVec
dipole
;
RealOpenMM
quadrupole
[
6
];
#if SPHERICAL_MULTIPOLES
RealVec
sphericalDipole
;
RealOpenMM
sphericalQuadrupole
[
5
];
#endif
RealOpenMM
thole
;
RealOpenMM
dampingFactor
;
RealOpenMM
polarity
;
...
...
@@ -818,7 +811,6 @@ protected:
const
MultipoleParticleData
&
particleX
,
MultipoleParticleData
*
particleY
,
int
axisType
)
const
;
#if SPHERICAL_MULTIPOLES
/**
* Forms the rotation matrix for the quasi-internal coordinate system,
* which is the rotation matrix that describes the orientation of the
...
...
@@ -853,7 +845,6 @@ protected:
* @param D2 The output spherical harmonic quadrupole rotation matrix
*/
void
buildPartialSphericalQuadrupoleRotationMatrix
(
const
RealOpenMM
(
&
D1
)[
3
][
3
],
RealOpenMM
(
&
D2
)[
3
][
5
])
const
;
#endif
/**
* Apply rotation matrix to molecular dipole/quadrupoles to get corresponding lab frame values.
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment