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tsoc
openmm
Commits
e0821a82
Commit
e0821a82
authored
Feb 10, 2010
by
Peter Eastman
Browse files
Removed some obsolete code
parent
70099528
Changes
2
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2 changed files
with
3 additions
and
87 deletions
+3
-87
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
...ms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
+3
-5
platforms/reference/src/SimTKUtilities/RealTypeSimTk.h
platforms/reference/src/SimTKUtilities/RealTypeSimTk.h
+0
-82
No files found.
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @
e0821a82
...
@@ -180,8 +180,6 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
...
@@ -180,8 +180,6 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
RealOpenMM
**
atomParameters
,
int
**
exclusions
,
RealOpenMM
**
atomParameters
,
int
**
exclusions
,
RealOpenMM
*
fixedParameters
,
RealOpenMM
**
forces
,
RealOpenMM
*
fixedParameters
,
RealOpenMM
**
forces
,
RealOpenMM
*
energyByAtom
,
RealOpenMM
*
totalEnergy
)
const
{
RealOpenMM
*
energyByAtom
,
RealOpenMM
*
totalEnergy
)
const
{
#include "../SimTKUtilities/RealTypeSimTk.h"
typedef
std
::
complex
<
RealOpenMM
>
d_complex
;
typedef
std
::
complex
<
RealOpenMM
>
d_complex
;
static
const
RealOpenMM
epsilon
=
1.0
;
static
const
RealOpenMM
epsilon
=
1.0
;
...
@@ -191,9 +189,9 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
...
@@ -191,9 +189,9 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
int
kmax
=
(
ewald
?
std
::
max
(
numRx
,
std
::
max
(
numRy
,
numRz
))
:
0
);
int
kmax
=
(
ewald
?
std
::
max
(
numRx
,
std
::
max
(
numRy
,
numRz
))
:
0
);
RealOpenMM
factorEwald
=
-
1
/
(
4
*
alphaEwald
*
alphaEwald
);
RealOpenMM
factorEwald
=
-
1
/
(
4
*
alphaEwald
*
alphaEwald
);
RealOpenMM
SQRT_PI
=
sqrt
(
PI
);
RealOpenMM
SQRT_PI
=
sqrt
(
PI
_M
);
RealOpenMM
TWO_PI
=
2.0
*
PI
;
RealOpenMM
TWO_PI
=
2.0
*
PI
_M
;
RealOpenMM
recipCoeff
=
(
RealOpenMM
)(
ONE_4PI_EPS0
*
4
*
PI
/
(
periodicBoxSize
[
0
]
*
periodicBoxSize
[
1
]
*
periodicBoxSize
[
2
])
/
epsilon
);
RealOpenMM
recipCoeff
=
(
RealOpenMM
)(
ONE_4PI_EPS0
*
4
*
PI
_M
/
(
periodicBoxSize
[
0
]
*
periodicBoxSize
[
1
]
*
periodicBoxSize
[
2
])
/
epsilon
);
RealOpenMM
totalSelfEwaldEnergy
=
0.0
;
RealOpenMM
totalSelfEwaldEnergy
=
0.0
;
RealOpenMM
realSpaceEwaldEnergy
=
0.0
;
RealOpenMM
realSpaceEwaldEnergy
=
0.0
;
...
...
platforms/reference/src/SimTKUtilities/RealTypeSimTk.h
deleted
100755 → 0
View file @
70099528
/* Portions copyright (c) 2006 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to deal in the Software without restriction, including
* without limitation the rights to use, copy, modify, merge, publish,
* distribute, sublicense, and/or sell copies of the Software, and to
* permit persons to whom the Software is furnished to do so, subject
* to the following conditions:
*
* The above copyright notice and this permission notice shall be included
* in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#ifndef __RealSimTk_H_
#define __RealSimTk_H__
#ifndef RealType
#define RealType 1
#endif
#if RealType == 1
#define Real float
#define SQRT sqrtf
#define POW powf
#define SIN sinf
#define COS cosf
#define TAN tanf
// LOG is used in Vishal's gpu code; modifying LOG -> LN
#define LN logf
#define EXP expf
#define FABS fabsf
#define ACOS acosf
#define ASIN asinf
#define ATAN atanf
#else
#define Real double
#define SQRT sqrt
#define POW pow
#define SIN sin
#define COS cos
#define TAN tan
// LOG is used in Vishal's gpu code; modifying LOG -> LN
#define LN log
#define EXP exp
#define FABS fabs
#define ACOS acos
#define ASIN asin
#define ATAN atan
#endif
#define DOT3(u,v) ((u[0])*(v[0]) + (u[1])*(v[1]) + (u[2])*(v[2]))
#define MATRIXDOT3(u,v) u[0]*v[0] + u[1]*v[1] + u[2]*v[2] + \
u[3]*v[3] + u[4]*v[4] + u[5]*v[5] + \
u[6]*v[6] + u[7]*v[7] + u[8]*v[8]
#define PI 3.141592653589f
#define TWO_SIX 1.122462048309372981f
#define RADIAN 57.29577951308f
#define RADIAN_TO_DEGREE 57.29577951308f
#define LOG_TEN 2.302585092994045684f
#define SQRT_TWO 1.41421356237309504f
#define RADIAN_INVERSE 0.01745329252f
#define DEGREE_TO_RADIAN 0.01745329252f
#endif // __RealSimTk_H__
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