namd/doxygen/ComputeNonbondedUtil_8h_source.html

 /*

    Common operations for ComputeNonbonded classes

 */


 #ifndef COMPUTENONBONDEDUTIL_H

 #define COMPUTENONBONDEDUTIL_H


 #include "NamdTypes.h"

 #include "ReductionMgr.h"

 #include "Molecule.h"


 class LJTable;

 class Molecule;

 class Random;


 #if defined(NAMD_CUDA) || defined(NAMD_HIP)

 void register_cuda_compute_self(ComputeID c, PatchID pid);

 void register_cuda_compute_pair(ComputeID c, PatchID pid[], int t[]);

 void unregister_cuda_compute(ComputeID c);

 #endif

 #ifdef NAMD_MIC

 void register_mic_compute_self(ComputeID c, PatchID pid, int part, int numParts);

 void register_mic_compute_pair(ComputeID c, PatchID pid[], int t[], int part, int numParts);

 void unregister_mic_compute(ComputeID c);

 #endif


 typedef unsigned short plint;


 class Pairlists {

   enum {initsize = 10};

   plint *data;

   int curpos;

   int size;

   Pairlists(const Pairlists&) { ; }

   Pairlists& operator=(const Pairlists&) { return *this; }

 public:

   Pairlists() : size(initsize) { data = new plint[initsize]; }

   ~Pairlists() { delete [] data; }

   plint *newlist(int max_size) {  // get a new list w/ room for max_size

     int reqnewsize = curpos + max_size + 1;

     int newsize = size;

     while ( newsize < reqnewsize ) { newsize += newsize >> 1; }

     if ( newsize > size ) {

       plint *newdata = new plint[newsize];

       CmiMemcpy(newdata,data,curpos*sizeof(plint));

       delete [] data;

       data = newdata;

       size = newsize;

     }

     return &data[curpos+1];

   }


   // don't specify size if previous allocation should have extra space

   plint *newlist() {  // get a new list assuming already allocated

     return &data[curpos+1];

   }


   void newsize(int list_size) {  // set the size of the last list gotten

     data[curpos] = list_size;

     curpos += list_size + 1;

   }

   void reset() { curpos = 0; }  // go back to the beginning

   void nextlist(plint **list, int *list_size) {  // get next list and size

     *list = &data[curpos+1];

     curpos += ( *list_size = data[curpos] ) + 1;

   }

   int getSize() { return size; }


   void addIndex() {  // assume space for index already allocated

     curpos++;

   }

   void setIndexValue(plint i) {  // assume no newsize since addIndex

     data[curpos-1] = i;

   }


   plint getIndexValue() {

     return data[curpos++];

   }


 };


 #define NBWORKARRAYSINIT(ARRAYS) \

   ComputeNonbondedWorkArrays* const computeNonbondedWorkArrays = ARRAYS;


 #ifdef __INTEL_COMPILER

 #define NBWORKARRAY(TYPE,NAME,SIZE) \

   computeNonbondedWorkArrays->NAME.resize(SIZE); \

   TYPE * const NAME = computeNonbondedWorkArrays->NAME.begin(); \

   __assume_aligned(NAME,64);

 #else

 #define NBWORKARRAY(TYPE,NAME,SIZE) \

   computeNonbondedWorkArrays->NAME.resize(SIZE); \

   TYPE * const NAME = computeNonbondedWorkArrays->NAME.begin();

 #endif


 class ComputeNonbondedWorkArrays {

 public:

   ResizeArray<int> pairlisti;

   ResizeArray<BigReal> r2list;

 #ifdef NAMD_KNL

   ResizeArray<float> r2list_f;

   ResizeArray<float> xlist;

   ResizeArray<float> ylist;

   ResizeArray<float> zlist;

 #endif


   // DMK - Atom Sort

   // NOTE : TODO : For pair nonbonded compute objects, these arrays are needed

   //   for the atom sorting code.  However, grouplist and fixglist will not be

   //   used if these arrays are so they could overlap in memory.  TODO: Find a

   //   way to allow them to use the same memory.  For now, it's not much memory

   //   so just keep them separate because of the type differences.  I haven't

   //   looked through all the details yet, but could probably just use the

   //   larger type and cast the pointer type as needed for the other one to

   //   ensure there is enough memory in both cases.

   #if NAMD_ComputeNonbonded_SortAtoms != 0

     ResizeArray<SortEntry> atomSort_0_sortValues__;

     ResizeArray<SortEntry> atomSort_1_sortValues__;

     ResizeArray<BigReal> p_0_sortValues;

   #endif


   ResizeArray<int> grouplist;

   ResizeArray<int> fixglist;

   ResizeArray<int> goodglist;

   ResizeArray<plint> pairlistx;

   ResizeArray<plint> pairlistm;


   // n = normal, x = excluded, m = modified

   // A[1-4] = alchemical partition 1-4

   ResizeArray<plint> pairlistnAlch;

   ResizeArray<plint> pairlistnA0;

   ResizeArray<plint> pairlistnA1;

   ResizeArray<plint> pairlistxA1;

   ResizeArray<plint> pairlistmA1;

   ResizeArray<plint> pairlistnA2;

   ResizeArray<plint> pairlistxA2;

   ResizeArray<plint> pairlistmA2;

   ResizeArray<plint> pairlistnA3;

   ResizeArray<plint> pairlistxA3;

   ResizeArray<plint> pairlistmA3;

   ResizeArray<plint> pairlistnA4;

   ResizeArray<plint> pairlistxA4;

   ResizeArray<plint> pairlistmA4;


   ResizeArray<int> pairlist;

   ResizeArray<int> pairlist2;

   ResizeArray<Force> f_0;

   ResizeArray<Force> fullf_0;

 };


 //struct sent to CalcGBIS

 struct GBISParamStruct {

   int cid;

   int patchID[2];

   int sequence;

   int doSmoothing;

   int doGBIS;

   int numPatches;

   int gbisPhase;

   Real *intRad[2];

   GBReal *psiSum[2];

   Real *bornRad[2];

   GBReal *dEdaSum[2];

   Real *dHdrPrefix[2];

   BigReal epsilon_s;

   BigReal epsilon_p;

   BigReal rho_0;

   BigReal kappa;

   BigReal cutoff;

   BigReal a_cut;

   BigReal fsMax;

   BigReal delta;

   BigReal beta;

   BigReal gamma;

   BigReal alpha_max;

   BigReal gbSelfEnergy;

   BigReal gbInterEnergy;

   int doFullElectrostatics;

   int doEnergy;

   Pairlists *gbisStepPairlists[4];

   BigReal maxGroupRadius;

 };


 // function arguments

 struct nonbonded {

   CompAtom* p[2];

 #ifdef NAMD_KNL

   CompAtomFlt *pFlt[2];

 #endif

   CompAtomExt *pExt[2];

   // BEGIN LA

   CompAtom* v[2];

   // END LA

   Force* ff[2];

   // for full electrostatics

   Force* fullf [2];


   int numAtoms[2];


   Vector offset;

   Vector offset_f;


   // DMK - Atom Separation (water vs. non-water)

   #if NAMD_SeparateWaters != 0

     int numWaterAtoms[2];

   #endif


   BigReal *reduction;

   BigReal *pressureProfileReduction;


   Parameters *parameters;

   SimParameters *simParameters;

   Random *random;


   ComputeNonbondedWorkArrays *workArrays;


   Pairlists *pairlists;

   int savePairlists;

   int usePairlists;

   BigReal plcutoff;

   BigReal groupplcutoff;


   // BEGIN LA

   int doLoweAndersen;

   // END LA


   int minPart;

   int maxPart;

   int numParts;

   int step;


   #if NAMD_ComputeNonbonded_SortAtoms != 0

     Vector projLineVec;

   #endif

 };


 class ComputeNonbondedUtil {


 public:


   ComputeNonbondedUtil() {}

   ~ComputeNonbondedUtil() {}

   static void select(void);


   static void (*calcPair)(nonbonded *);

   static void (*calcPairEnergy)(nonbonded *);

   static void (*calcSelf)(nonbonded *);

   static void (*calcSelfEnergy)(nonbonded *);


   static void (*calcFullPair)(nonbonded *);

   static void (*calcFullPairEnergy)(nonbonded *);

   static void (*calcFullSelf)(nonbonded *);

   static void (*calcFullSelfEnergy)(nonbonded *);


   static void (*calcMergePair)(nonbonded *);

   static void (*calcMergePairEnergy)(nonbonded *);

   static void (*calcMergeSelf)(nonbonded *);

   static void (*calcMergeSelfEnergy)(nonbonded *);


   static void (*calcSlowPair)(nonbonded *);

   static void (*calcSlowPairEnergy)(nonbonded *);

   static void (*calcSlowSelf)(nonbonded *);

   static void (*calcSlowSelfEnergy)(nonbonded *);


   // Below modified by JLai -- Look at bottom 3rd line

   enum { exclChecksumIndex, pairlistWarningIndex,

          electEnergyIndex, fullElectEnergyIndex, vdwEnergyIndex,

          goNativeEnergyIndex, goNonnativeEnergyIndex, groLJEnergyIndex, groGaussEnergyIndex,

 //sd-db

          electEnergyIndex_s, fullElectEnergyIndex_s, vdwEnergyIndex_s,

          electEnergyIndex_ti_1, fullElectEnergyIndex_ti_1, vdwEnergyIndex_ti_1,

          electEnergyIndex_ti_2, fullElectEnergyIndex_ti_2, vdwEnergyIndex_ti_2,

 //sd-de

          TENSOR(virialIndex), TENSOR(fullElectVirialIndex),

          VECTOR(pairVDWForceIndex), VECTOR(pairElectForceIndex),

          reductionDataSize };

   static void submitReductionData(BigReal*,SubmitReduction*);

   static void submitPressureProfileData(BigReal*,SubmitReduction*);


   static Bool commOnly;

   static Bool fixedAtomsOn;

   static Bool qmForcesOn ;

   static BigReal cutoff;

   static BigReal cutoff2;

   static float cutoff2_f;

   static BigReal dielectric_1;

   static const LJTable* ljTable;

   static const Molecule* mol;

   static BigReal r2_delta, r2_delta_1;

   static int rowsize;

   static int columnsize;

   static int r2_delta_exp;

   static BigReal *table_alloc;

   static BigReal *table_ener;

   static BigReal *table_short;

   static BigReal *table_noshort;

   static BigReal *fast_table;

   static BigReal *scor_table;

   static BigReal *slow_table;

   static BigReal *corr_table;

   static BigReal *full_table;

   static BigReal *vdwa_table;

   static BigReal *vdwb_table;

   static BigReal *r2_table;

   static int table_length;

   #if defined(NAMD_MIC)

     static BigReal *mic_table_base_ptr; // DMK - NOTE : Duplicate but, use so that nothing breaks if the ordering of sub-arrays changes

     static int mic_table_n;

     static int mic_table_n_16;

   #endif


   #ifdef NAMD_AVXTILES

   // 0 - Tiles mode disabled

   // 1 - C1 switching, arithmetic LJ w/ no user specified mix values

   // 2 - C1 switching with LJTable lookup for parameters

   // 3 - Interpolation supporting any switch options (including none)

   static int avxTilesMode;

   // Additional tiles data structures for explicit LJ mixing in force calc

   static float *avx_tiles_eps4_sigma;

   static float *avx_tiles_eps4_sigma_14;

   #endif


   #if defined(NAMD_KNL) || defined(NAMD_AVXTILES)

   // Table interpolation is truncated at 1/r > KNL_TABLE_MAX_R_1

   // KNL_TABLE_MAX_R_1 must be at least 1.f

   // KNL_TABLE_FACTOR = floor(KNL_TABLE_SIZE / KNL_TABLE_MAX_R_1)

   // Sanity checks for preprocessor defines are in ComputeNonbondedUtil.C

   // For Tiles build, increase KNL_TABLE_MAX_R_1 for excluded/modified

   #define KNL_TABLE_SIZE (4693+2)

   #define KNL_TABLE_MAX_R_1 1.15f

   #define KNL_TABLE_FACTOR (4080+2)

   static float *knl_table_alloc;

   static float *knl_fast_ener_table;

   static float *knl_fast_grad_table;

   static float *knl_scor_ener_table;

   static float *knl_scor_grad_table;

   static float *knl_slow_ener_table;

   static float *knl_slow_grad_table;

   static float *knl_excl_ener_table;

   static float *knl_excl_grad_table;

   #ifdef NAMD_KNL

   static float *knl_corr_ener_table;

   static float *knl_corr_grad_table;

   #endif

   #endif

   static BigReal scaling;

   static BigReal scale14;

   static BigReal switchOn;

   static BigReal switchOn_1;

   static BigReal switchOn2;

   static BigReal v_vdwa;

   static BigReal v_vdwb;

   static BigReal k_vdwa;

   static BigReal k_vdwb;

   static BigReal cutoff_3;

   static BigReal cutoff_6;

   static float   v_vdwa_f;

   static float   v_vdwb_f;

   static float   k_vdwa_f;

   static float   k_vdwb_f;

   static float   cutoff_3_f;

   static float   cutoff_6_f;

   static float   switchOn_f;

   static float   A6_f;

   static float   B6_f;

   static float   C6_f;

   static float   A12_f;

   static float   B12_f;

   static float   C12_f;

   static BigReal c0;

   static BigReal c1;

   static BigReal c3;

   static BigReal c5;

   static BigReal c6;

   static BigReal c7;

   static BigReal c8;

   // static BigReal d0;

 //sd-db

   static Bool alchFepOn;

   static Bool alchThermIntOn;

   static Bool alchWCAOn;

   static BigReal alchVdwShiftCoeff;

   static Bool vdwForceSwitching;

   static Bool alchDecouple;

 //sd-de

   static Bool lesOn;

   static int lesFactor;

   static BigReal lesScaling;


   static BigReal *lambda_table;


   static Bool pairInteractionOn;

   static Bool pairInteractionSelf;


   static Bool pressureProfileOn;

   static int pressureProfileSlabs;

   static int pressureProfileAtomTypes;

   static BigReal pressureProfileThickness;

   static BigReal pressureProfileMin;


   static Bool accelMDOn;


   static Bool drudeNbthole;


   // for particle mesh Ewald

   static BigReal ewaldcof;

   static BigReal pi_ewaldcof;


   // need macros for preprocessor

   #define VDW_SWITCH_MODE_ENERGY  0

   #define VDW_SWITCH_MODE_MARTINI 1

   #define VDW_SWITCH_MODE_FORCE   2

   static int vdw_switch_mode;


   // Ported by JLai -- JE - Go

   static Bool goGroPair;

   static Bool goForcesOn;

   static int goMethod; //6.3.11

   // End of port -- JL


   // for simplifying some common functions

   inline static BigReal square( const BigReal &x,

                                 const BigReal &y,

                                 const BigReal &z)

         {

         return(x*x+y*y+z*z);

         }


   static void calc_error(nonbonded *);


   static void calc_pair(nonbonded *);

   static void calc_pair_energy(nonbonded *);

   static void calc_pair_fullelect(nonbonded *);

   static void calc_pair_energy_fullelect(nonbonded *);

   static void calc_pair_merge_fullelect(nonbonded *);

   static void calc_pair_energy_merge_fullelect(nonbonded *);

   static void calc_pair_slow_fullelect(nonbonded *);

   static void calc_pair_energy_slow_fullelect(nonbonded *);


   static void calc_self(nonbonded *);

   static void calc_self_energy(nonbonded *);

   static void calc_self_fullelect(nonbonded *);

   static void calc_self_energy_fullelect(nonbonded *);

   static void calc_self_merge_fullelect(nonbonded *);

   static void calc_self_energy_merge_fullelect(nonbonded *);

   static void calc_self_slow_fullelect(nonbonded *);

   static void calc_self_energy_slow_fullelect(nonbonded *);


 //alchemical fep calcualtion

   static void calc_pair_energy_fep(nonbonded *);

   static void calc_pair_energy_fullelect_fep (nonbonded *);

   static void calc_pair_energy_merge_fullelect_fep (nonbonded *);

   static void calc_pair_energy_slow_fullelect_fep (nonbonded *);

   static void calc_self_energy_fep (nonbonded *);

   static void calc_self_energy_fullelect_fep (nonbonded *);

   static void calc_self_energy_merge_fullelect_fep (nonbonded *);

   static void calc_self_energy_slow_fullelect_fep (nonbonded *);


   static void calc_pair_energy_ti(nonbonded *);

   static void calc_pair_ti(nonbonded *);

   static void calc_pair_energy_fullelect_ti (nonbonded *);

   static void calc_pair_fullelect_ti (nonbonded *);

   static void calc_pair_energy_merge_fullelect_ti (nonbonded *);

   static void calc_pair_merge_fullelect_ti (nonbonded *);

   static void calc_pair_energy_slow_fullelect_ti (nonbonded *);

   static void calc_pair_slow_fullelect_ti (nonbonded *);

   static void calc_self_energy_ti (nonbonded *);

   static void calc_self_ti (nonbonded *);

   static void calc_self_energy_fullelect_ti (nonbonded *);

   static void calc_self_fullelect_ti (nonbonded *);

   static void calc_self_energy_merge_fullelect_ti (nonbonded *);

   static void calc_self_merge_fullelect_ti (nonbonded *);

   static void calc_self_energy_slow_fullelect_ti (nonbonded *);

   static void calc_self_slow_fullelect_ti (nonbonded *);


 //locally enhanced sampling calcualtion

   static void calc_pair_les(nonbonded *);

   static void calc_pair_energy_les(nonbonded *);

   static void calc_pair_fullelect_les (nonbonded *);

   static void calc_pair_energy_fullelect_les (nonbonded *);

   static void calc_pair_merge_fullelect_les (nonbonded *);

   static void calc_pair_energy_merge_fullelect_les (nonbonded *);

   static void calc_pair_slow_fullelect_les (nonbonded *);

   static void calc_pair_energy_slow_fullelect_les (nonbonded *);

   static void calc_self_les (nonbonded *);

   static void calc_self_energy_les (nonbonded *);

   static void calc_self_fullelect_les (nonbonded *);

   static void calc_self_energy_fullelect_les (nonbonded *);

   static void calc_self_merge_fullelect_les (nonbonded *);

   static void calc_self_energy_merge_fullelect_les (nonbonded *);

   static void calc_self_slow_fullelect_les (nonbonded *);

   static void calc_self_energy_slow_fullelect_les (nonbonded *);


 //pair interaction calcualtion

   static void calc_pair_energy_int(nonbonded *);

   static void calc_pair_energy_fullelect_int(nonbonded *);

   static void calc_pair_energy_merge_fullelect_int(nonbonded *);

   static void calc_self_energy_int (nonbonded *);

   static void calc_self_energy_fullelect_int(nonbonded *);

   static void calc_self_energy_merge_fullelect_int(nonbonded *);


 //pressure profile calcualtion

   static void calc_pair_pprof(nonbonded *);

   static void calc_pair_energy_pprof(nonbonded *);

   static void calc_pair_fullelect_pprof(nonbonded *);

   static void calc_pair_energy_fullelect_pprof(nonbonded *);

   static void calc_pair_merge_fullelect_pprof(nonbonded *);

   static void calc_pair_energy_merge_fullelect_pprof(nonbonded *);

   static void calc_pair_slow_fullelect_pprof(nonbonded *);

   static void calc_pair_energy_slow_fullelect_pprof(nonbonded *);

   static void calc_self_pprof(nonbonded *);

   static void calc_self_energy_pprof(nonbonded *);

   static void calc_self_fullelect_pprof (nonbonded *);

   static void calc_self_energy_fullelect_pprof (nonbonded *);

   static void calc_self_merge_fullelect_pprof (nonbonded *);

   static void calc_self_energy_merge_fullelect_pprof (nonbonded *);

   static void calc_self_slow_fullelect_pprof (nonbonded *);

   static void calc_self_energy_slow_fullelect_pprof (nonbonded *);


   //tabulated potential nonbonded calcs

   static void calc_pair_tabener(nonbonded *);

   static void calc_pair_energy_tabener(nonbonded *);

   static void calc_pair_fullelect_tabener(nonbonded *);

   static void calc_pair_energy_fullelect_tabener(nonbonded *);

   static void calc_pair_merge_fullelect_tabener(nonbonded *);

   static void calc_pair_energy_merge_fullelect_tabener(nonbonded *);

   static void calc_pair_slow_fullelect_tabener(nonbonded *);

   static void calc_pair_energy_slow_fullelect_tabener(nonbonded *);

   static void calc_self_tabener(nonbonded *);

   static void calc_self_energy_tabener(nonbonded *);

   static void calc_self_fullelect_tabener (nonbonded *);

   static void calc_self_energy_fullelect_tabener (nonbonded *);

   static void calc_self_merge_fullelect_tabener (nonbonded *);

   static void calc_self_energy_merge_fullelect_tabener (nonbonded *);

   static void calc_self_slow_fullelect_tabener (nonbonded *);

   static void calc_self_energy_slow_fullelect_tabener (nonbonded *);


   //Go forces nonbonded calcs

   static void calc_pair_go(nonbonded *);

   static void calc_pair_energy_go(nonbonded *);

   static void calc_pair_fullelect_go(nonbonded *);

   static void calc_pair_energy_fullelect_go(nonbonded *);

   static void calc_pair_merge_fullelect_go(nonbonded *);

   static void calc_pair_energy_merge_fullelect_go(nonbonded *);

   static void calc_pair_slow_fullelect_go(nonbonded *);

   static void calc_pair_energy_slow_fullelect_go(nonbonded *);

   static void calc_self_go(nonbonded *);

   static void calc_self_energy_go(nonbonded *);

   static void calc_self_fullelect_go(nonbonded *);

   static void calc_self_energy_fullelect_go(nonbonded *);

   static void calc_self_merge_fullelect_go(nonbonded *);

   static void calc_self_energy_merge_fullelect_go(nonbonded *);

   static void calc_self_slow_fullelect_go(nonbonded *);

   static void calc_self_energy_slow_fullelect_go(nonbonded *);


   void calcGBIS(nonbonded *params, GBISParamStruct *gbisParams);

 };


 #endif


ComputeNonbondedUtil::c3
static BigReal c3
Definition: ComputeNonbondedUtil.h:378

Pairlists::getSize
int getSize()
Definition: ComputeNonbondedUtil.h:73

ComputeNonbondedUtil::goForcesOn
static Bool goForcesOn
Definition: ComputeNonbondedUtil.h:423

ComputeNonbondedWorkArrays::pairlistmA3
ResizeArray< plint > pairlistmA3
Definition: ComputeNonbondedUtil.h:146

ComputeNonbondedWorkArrays::p_0_sortValues
ResizeArray< BigReal > p_0_sortValues
Definition: ComputeNonbondedUtil.h:125

nonbonded::pairlists
Pairlists * pairlists
Definition: ComputeNonbondedUtil.h:223

ComputeNonbondedUtil::vdwEnergyIndex_ti_1
Definition: ComputeNonbondedUtil.h:277

ComputeNonbondedUtil::calc_pair_fullelect_pprof
static void calc_pair_fullelect_pprof(nonbonded *)

ComputeNonbondedUtil::k_vdwa_f
static float k_vdwa_f
Definition: ComputeNonbondedUtil.h:365

ComputeNonbondedUtil::fast_table
static BigReal * fast_table
Definition: ComputeNonbondedUtil.h:303

ComputeNonbondedUtil::pressureProfileSlabs
static int pressureProfileSlabs
Definition: ComputeNonbondedUtil.h:402

ComputeNonbondedUtil::calc_pair_energy_merge_fullelect_tabener
static void calc_pair_energy_merge_fullelect_tabener(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_go
static void calc_self_energy_go(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_merge_fullelect_ti
static void calc_self_energy_merge_fullelect_ti(nonbonded *)

ComputeNonbondedUtil::scor_table
static BigReal * scor_table
Definition: ComputeNonbondedUtil.h:304

GBISParamStruct::dHdrPrefix
Real * dHdrPrefix[2]
Definition: ComputeNonbondedUtil.h:170

ComputeNonbondedUtil::accelMDOn
static Bool accelMDOn
Definition: ComputeNonbondedUtil.h:407

ComputeNonbondedUtil::calc_pair_les
static void calc_pair_les(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_slow_fullelect_fep
static void calc_self_energy_slow_fullelect_fep(nonbonded *)

ComputeNonbondedUtil::calc_pair_merge_fullelect
static void calc_pair_merge_fullelect(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_merge_fullelect_int
static void calc_self_energy_merge_fullelect_int(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_slow_fullelect
static void calc_self_energy_slow_fullelect(nonbonded *)

ComputeNonbondedWorkArrays::atomSort_0_sortValues__
ResizeArray< SortEntry > atomSort_0_sortValues__
Definition: ComputeNonbondedUtil.h:123

GBISParamStruct::numPatches
int numPatches
Definition: ComputeNonbondedUtil.h:164

unregister_cuda_compute
void unregister_cuda_compute(ComputeID c)
Definition: ComputeNonbondedCUDA.C:421

ComputeNonbondedUtil::calc_self_energy_merge_fullelect_tabener
static void calc_self_energy_merge_fullelect_tabener(nonbonded *)

ComputeNonbondedUtil::calc_self_energy_slow_fullelect_ti
static void calc_self_energy_slow_fullelect_ti(nonbonded *)

Pairlists::Pairlists
Pairlists()
Definition: ComputeNonbondedUtil.h:43

ComputeNonbondedUtil::cutoff2
static BigReal cutoff2
Definition: ComputeNonbondedUtil.h:290

ComputeNonbondedUtil::calc_self_energy_fullelect_int
static void calc_self_energy_fullelect_int(nonbonded *)

ComputeNonbondedUtil::submitReductionData
static void submitReductionData(BigReal *, SubmitReduction *)
Definition: ComputeNonbondedUtil.C:186

nonbonded::parameters
Parameters * parameters
Definition: ComputeNonbondedUtil.h:217

ComputeNonbondedUtil::c6
static BigReal c6
Definition: ComputeNonbondedUtil.h:380

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Definition: ComputeNonbondedUtil.h:428

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Definition: Parameters.h:218

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Definition: ComputeNonbondedUtil.h:263

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Definition: ComputeNonbondedUtil.h:298

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Definition: ComputeNonbondedUtil.h:259

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Definition: ComputeNonbondedUtil.h:377

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