Public Member Functions
	AtomSigInfo ()

	AtomSigInfo (const AtomSigInfo &sig)

	~AtomSigInfo ()

void	sortTupleSigIndices ()

CkHashCode	hash () const

Public Attributes
vector< SigIndex >	bondSigIndices

vector< SigIndex >	angleSigIndices

vector< SigIndex >	dihedralSigIndices

vector< SigIndex >	improperSigIndices

vector< SigIndex >	crosstermSigIndices

Detailed Description

Definition at line 56 of file CompressPsf.C.

Constructor & Destructor Documentation

◆ AtomSigInfo() [1/2]

AtomSigInfo::AtomSigInfo ( )

inline

Definition at line 64 of file CompressPsf.C.

65 {}

◆ AtomSigInfo() [2/2]

AtomSigInfo::AtomSigInfo ( const AtomSigInfo & sig )

inline

Definition at line 66 of file CompressPsf.C.

References angleSigIndices, bondSigIndices, crosstermSigIndices, dihedralSigIndices, and improperSigIndices.

     {
         bondSigIndices.clear();
         for(int i=0; i<sig.bondSigIndices.size(); i++)
             bondSigIndices.push_back(sig.bondSigIndices[i]);
 
         angleSigIndices.clear();
         for(int i=0; i<sig.angleSigIndices.size(); i++)
             angleSigIndices.push_back(sig.angleSigIndices[i]);
 
         dihedralSigIndices.clear();
         for(int i=0; i<sig.dihedralSigIndices.size(); i++)
             dihedralSigIndices.push_back(sig.dihedralSigIndices[i]);
 
         improperSigIndices.clear();
         for(int i=0; i<sig.improperSigIndices.size(); i++)
             improperSigIndices.push_back(sig.improperSigIndices[i]);
 
         crosstermSigIndices.clear();
         for(int i=0; i<sig.crosstermSigIndices.size(); i++)
             crosstermSigIndices.push_back(sig.crosstermSigIndices[i]);
     }

◆ ~AtomSigInfo()

AtomSigInfo::~AtomSigInfo ( )

inline

Definition at line 89 of file CompressPsf.C.

     {
         bondSigIndices.clear();
         angleSigIndices.clear();
         dihedralSigIndices.clear();
         improperSigIndices.clear();
         crosstermSigIndices.clear();
     }

Member Function Documentation

◆ hash()

CkHashCode AtomSigInfo::hash ( ) const

inline

Definition at line 107 of file CompressPsf.C.

                                    {
       // What's a good hash function for this? Lets make something up
       // Concatenate all the index lists into a list of chars, then hash that
       // string using Charm's string hash function
 
       // To keep memory allocation cheap, we'll just use a 32-byte buffer
       // and wrap around if we have more sigs
       const int maxlen = 32;
       unsigned char keydata[maxlen+1];
       const int maxchar = 256;
       int i,j;
       for(j=0;j<=maxlen;j++) keydata[j] = 0;
       j=0;
       for(i=0; i<bondSigIndices.size(); i++,j++) {
         keydata[j % maxlen] ^= (bondSigIndices[i] % maxchar);
       }
       for(i=0; i<angleSigIndices.size(); i++,j++) {
         keydata[j % maxlen] ^= (angleSigIndices[i] % maxchar);
       }
       for(i=0; i<dihedralSigIndices.size(); i++,j++) {
         keydata[j % maxlen] ^= (dihedralSigIndices[i] % maxchar);
       }
       for(i=0; i<improperSigIndices.size(); i++,j++) {
         keydata[j % maxlen] ^= (improperSigIndices[i] % maxchar);
       }
       for(i=0; i<crosstermSigIndices.size(); i++,j++) {
         keydata[j % maxlen] ^= (crosstermSigIndices[i] % maxchar);
       }
 //      CmiPrintf("Computed hash string len %d,%d\n",j,maxlen);
       if (j > maxlen) j = maxlen;
 //      for(i=0; i < j; i++) {
 //        if (keydata[i] == 0)
 //          keydata[i] = 255;
 //        CmiPrintf("key[%d]=%d %p\n",i,keydata[i],keydata);
 //      }
       return CkHashFunction_default((const void*)keydata,(size_t)j);
     }

◆ sortTupleSigIndices()

void AtomSigInfo::sortTupleSigIndices ( )

inline

Definition at line 98 of file CompressPsf.C.

Referenced by integrateAllAtomSigs().

     {
         sort(bondSigIndices.begin(), bondSigIndices.end());
         sort(angleSigIndices.begin(), angleSigIndices.end());
         sort(dihedralSigIndices.begin(), dihedralSigIndices.end());
         sort(improperSigIndices.begin(), improperSigIndices.end());
         sort(crosstermSigIndices.begin(), crosstermSigIndices.end());
     }