#include <MShakeKernel.h>

Public Member Functions
	isWater (const float rigidBondLength, const int hydrogenGroupSize, const int *atomFixed)

__forceinline__ __device__ bool	operator() (const int x)

Public Attributes
const float *	rigidBondLength

const int *	hydrogenGroupSize

const int *	atomFixed

Detailed Description

template<bool doFixed>
class isWater< doFixed >

Definition at line 68 of file MShakeKernel.h.

Constructor & Destructor Documentation

◆ isWater()

template<bool doFixed>

isWater< doFixed >::isWater	(	const float *	rigidBondLength,
		const int *	hydrogenGroupSize,
		const int *	atomFixed
	)

inline

Definition at line 74 of file MShakeKernel.h.

References isWater< doFixed >::atomFixed, isWater< doFixed >::hydrogenGroupSize, and isWater< doFixed >::rigidBondLength.

                            {
     this->rigidBondLength   = rigidBondLength;
     this->hydrogenGroupSize = hydrogenGroupSize;
     this->atomFixed = atomFixed;
   }

Member Function Documentation

◆ operator()()

template<bool doFixed>

__forceinline__ __device__ bool isWater< doFixed >::operator() ( const int x )

inline

Definition at line 81 of file MShakeKernel.h.

References isWater< doFixed >::atomFixed, isWater< doFixed >::hydrogenGroupSize, and isWater< doFixed >::rigidBondLength.

                               {
     if (rigidBondLength[x] > 0){
       if (doFixed) {
         int hgs = hydrogenGroupSize[x];
         for(int i = 0; i <hgs; i++){
           if(atomFixed[x+i]) return false;
         }
       }
       return true;
     } 
     else return false;
   }