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Commit 9e56b300 authored by Mark Friedrichs's avatar Mark Friedrichs
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Bug fix got GBVI force

parent db8b58e3
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Showing with 2 additions and 5 deletions
platforms/reference/src/gbsa/CpuGBVI.cpp
View file @ 9e56b300
...@@ -357,8 +357,6 @@ RealOpenMM CpuGBVI::dL_dr( RealOpenMM r, RealOpenMM x, RealOpenMM S ){ ...@@ -357,8 +357,6 @@ RealOpenMM CpuGBVI::dL_dr( RealOpenMM r, RealOpenMM x, RealOpenMM S ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
// static const char* methodName = "\nCpuGBVI::dL_dr";
static const RealOpenMM one = static_cast<RealOpenMM>( 1.0 ); static const RealOpenMM one = static_cast<RealOpenMM>( 1.0 );
static const RealOpenMM threeHalves = static_cast<RealOpenMM>( 1.5 ); static const RealOpenMM threeHalves = static_cast<RealOpenMM>( 1.5 );
static const RealOpenMM threeEights = static_cast<RealOpenMM>( 0.375 ); static const RealOpenMM threeEights = static_cast<RealOpenMM>( 0.375 );
...@@ -396,8 +394,6 @@ RealOpenMM CpuGBVI::dL_dx( RealOpenMM r, RealOpenMM x, RealOpenMM S ){ ...@@ -396,8 +394,6 @@ RealOpenMM CpuGBVI::dL_dx( RealOpenMM r, RealOpenMM x, RealOpenMM S ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
// static const char* methodName = "CpuGBVI::dL_dx";
static const RealOpenMM one = static_cast<RealOpenMM>( 1.0 ); static const RealOpenMM one = static_cast<RealOpenMM>( 1.0 );
static const RealOpenMM half = static_cast<RealOpenMM>( 0.5 ); static const RealOpenMM half = static_cast<RealOpenMM>( 0.5 );
static const RealOpenMM threeHalvesM = static_cast<RealOpenMM>( -1.5 ); static const RealOpenMM threeHalvesM = static_cast<RealOpenMM>( -1.5 );
...@@ -693,14 +689,15 @@ void CpuGBVI::computeBornForces( std::vector<RealVec>& atomCoordinates, const Re ...@@ -693,14 +689,15 @@ void CpuGBVI::computeBornForces( std::vector<RealVec>& atomCoordinates, const Re
// find dRb/dr, where Rb is the Born radius // find dRb/dr, where Rb is the Born radius
de = CpuGBVI::dL_dr( r, r+S, S ) + CpuGBVI::dL_dx( r, r+S, S );
if( FABS( diff ) < r ){ if( FABS( diff ) < r ){
de = CpuGBVI::dL_dr( r, r+S, S ) + CpuGBVI::dL_dx( r, r+S, S );
if( R > (r - S) ){ if( R > (r - S) ){
de -= CpuGBVI::dL_dr( r, R, S ); de -= CpuGBVI::dL_dr( r, R, S );
} else { } else {
de -= ( CpuGBVI::dL_dr( r, (r-S), S ) + CpuGBVI::dL_dx( r, (r-S), S ) ); de -= ( CpuGBVI::dL_dr( r, (r-S), S ) + CpuGBVI::dL_dx( r, (r-S), S ) );
} }
} else if( r < (S - R) ){ } else if( r < (S - R) ){
de = CpuGBVI::dL_dr( r, r+S, S ) + CpuGBVI::dL_dx( r, r+S, S );
de -= ( CpuGBVI::dL_dr( r, r-S, S ) + CpuGBVI::dL_dx( r, r-S, S ) ); de -= ( CpuGBVI::dL_dr( r, r-S, S ) + CpuGBVI::dL_dx( r, r-S, S ) );
} }
......
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