Commit e0821a82 authored by Peter Eastman's avatar Peter Eastman
Browse files

Removed some obsolete code

parent 70099528
...@@ -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;
......
/* 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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