| 48 |
|
|
| 49 |
|
RadialDistrFunc:: RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
| 50 |
|
: info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), |
| 51 |
< |
selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), seleMan1_(info), seleMan2_(info){ |
| 51 |
> |
selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), |
| 52 |
> |
seleMan1_(info), seleMan2_(info), common_(info), sele1_minus_common_(info), sele2_minus_common_(info){ |
| 53 |
|
|
| 54 |
|
evaluator1_.loadScriptString(sele1); |
| 55 |
|
evaluator2_.loadScriptString(sele2); |
| 56 |
|
|
| 57 |
|
if (!evaluator1_.isDynamic()) { |
| 58 |
< |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 58 |
> |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 59 |
> |
validateSelection1(seleMan1_); |
| 60 |
|
} |
| 61 |
|
if (!evaluator2_.isDynamic()) { |
| 62 |
< |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 62 |
> |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 63 |
> |
validateSelection2(seleMan2_); |
| 64 |
|
} |
| 65 |
|
|
| 66 |
|
if (!evaluator1_.isDynamic() && !evaluator2_.isDynamic()) { |
| 67 |
|
//if all selections are static, we can precompute the number of real pairs |
| 68 |
+ |
common_ = seleMan1_ & seleMan2_; |
| 69 |
+ |
sele1_minus_common_ = seleMan1_ - common_; |
| 70 |
+ |
sele2_minus_common_ = seleMan2_ - common_; |
| 71 |
|
|
| 72 |
|
int nSelected1 = seleMan1_.getSelectionCount(); |
| 73 |
|
int nSelected2 = seleMan2_.getSelectionCount(); |
| 74 |
< |
|
| 75 |
< |
BitSet bs = seleMan1_.getSelectionSet(); |
| 76 |
< |
bs &= seleMan2_.getSelectionSet(); |
| 71 |
< |
int nIntersect = bs.countBits(); |
| 72 |
< |
|
| 73 |
< |
nRealPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; |
| 74 |
> |
int nIntersect = common_.getSelectionCount(); |
| 75 |
> |
|
| 76 |
> |
nPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; |
| 77 |
|
} |
| 78 |
|
|
| 79 |
|
} |
| 96 |
|
|
| 97 |
|
if (evaluator1_.isDynamic()) { |
| 98 |
|
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
| 99 |
+ |
validateSelection1(seleMan1_); |
| 100 |
|
} |
| 101 |
|
if (evaluator2_.isDynamic()) { |
| 102 |
|
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 103 |
+ |
validateSelection2(seleMan2_); |
| 104 |
|
} |
| 105 |
|
|
| 106 |
|
for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) { |
| 113 |
|
|
| 114 |
|
initalizeHistogram(); |
| 115 |
|
|
| 111 |
– |
StuntDouble* sd1; |
| 112 |
– |
int j; |
| 113 |
– |
for (sd1 = seleMan1_.beginSelected(j); sd1 != NULL; sd1 = seleMan1_.nextSelected(j)) { |
| 116 |
|
|
| 117 |
< |
StuntDouble* sd2; |
| 118 |
< |
int k; |
| 119 |
< |
for (sd2 = seleMan2_.beginSelected(k); sd2 != NULL; sd2 = seleMan2_.nextSelected(k)) { |
| 120 |
< |
if (sd1 != sd2) { |
| 121 |
< |
collectHistogram(sd1, sd2); |
| 122 |
< |
} |
| 123 |
< |
} |
| 117 |
> |
|
| 118 |
> |
//selections may overlap. |
| 119 |
> |
// |
| 120 |
> |
// |s1 -c | c | |
| 121 |
> |
// | c |s2 - c| |
| 122 |
> |
// |
| 123 |
> |
// s1 : number of selected stuntdoubles in selection1 |
| 124 |
> |
// s2 : number of selected stuntdoubles in selection2 |
| 125 |
> |
// c : number of intersect stuntdouble between selection1 and selection2 |
| 126 |
> |
//when loop over the pairs, we can divide the looping into 3 stages |
| 127 |
> |
//stage 1 : [s1-c] [s2] |
| 128 |
> |
//stage 2 : [c] [s2 - c] |
| 129 |
> |
//stage 3 : [c] [c] |
| 130 |
> |
//stage 1 and stage 2 are completly non-overlapping |
| 131 |
> |
//stage 3 are completely overlapping |
| 132 |
> |
|
| 133 |
> |
if (evaluator1_.isDynamic() || evaluator2_.isDynamic()) { |
| 134 |
> |
|
| 135 |
> |
common_ = seleMan1_ & seleMan2_; |
| 136 |
> |
sele1_minus_common_ = seleMan1_ - common_; |
| 137 |
> |
sele2_minus_common_ = seleMan2_ - common_; |
| 138 |
> |
int nSelected1 = seleMan1_.getSelectionCount(); |
| 139 |
> |
int nSelected2 = seleMan2_.getSelectionCount(); |
| 140 |
> |
int nIntersect = common_.getSelectionCount(); |
| 141 |
> |
|
| 142 |
> |
nPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; |
| 143 |
|
} |
| 144 |
|
|
| 145 |
+ |
processNonOverlapping(sele1_minus_common_, seleMan2_); |
| 146 |
+ |
processNonOverlapping(common_, sele2_minus_common_); |
| 147 |
+ |
processOverlapping(common_); |
| 148 |
+ |
|
| 149 |
+ |
|
| 150 |
|
processHistogram(); |
| 151 |
|
|
| 152 |
|
} |
| 156 |
|
writeRdf(); |
| 157 |
|
} |
| 158 |
|
|
| 159 |
< |
int RadialDistrFunc::getNRealPairs() { |
| 160 |
< |
if (evaluator1_.isDynamic() || evaluator2_.isDynamic()) { |
| 161 |
< |
//if one of the selection is dynamic, need to recompute it |
| 159 |
> |
void RadialDistrFunc::processNonOverlapping( SelectionManager& sman1, SelectionManager& sman2) { |
| 160 |
> |
StuntDouble* sd1; |
| 161 |
> |
StuntDouble* sd2; |
| 162 |
> |
int i; |
| 163 |
> |
int j; |
| 164 |
> |
|
| 165 |
> |
for (sd1 = sman1.beginSelected(i); sd1 != NULL; sd1 = sman1.nextSelected(i)) { |
| 166 |
|
|
| 167 |
< |
int nSelected1 = seleMan1_.getSelectionCount(); |
| 168 |
< |
int nSelected2 = seleMan2_.getSelectionCount(); |
| 167 |
> |
for (sd2 = sman2.beginSelected(j); sd2 != NULL; sd2 = sman2.nextSelected(j)) { |
| 168 |
> |
collectHistogram(sd1, sd2); |
| 169 |
> |
} |
| 170 |
> |
} |
| 171 |
|
|
| 172 |
< |
BitSet bs = seleMan1_.getSelectionSet(); |
| 141 |
< |
bs &= seleMan2_.getSelectionSet(); |
| 142 |
< |
int nIntersect = bs.countBits(); |
| 172 |
> |
} |
| 173 |
|
|
| 174 |
< |
nRealPairs_ = nSelected1 * nSelected2 - (nIntersect +1) * nIntersect/2; |
| 174 |
> |
void RadialDistrFunc::processOverlapping( SelectionManager& sman) { |
| 175 |
> |
StuntDouble* sd1; |
| 176 |
> |
StuntDouble* sd2; |
| 177 |
> |
int i; |
| 178 |
> |
int j; |
| 179 |
> |
|
| 180 |
> |
//basically, it is the same as below loop |
| 181 |
> |
//for (int i = 0; i < n; ++i ) |
| 182 |
> |
// for (int j = i + 1; j < n; ++j) {} |
| 183 |
> |
|
| 184 |
> |
for (sd1 = sman.beginSelected(i); sd1 != NULL; sd1 = sman.nextSelected(i)) { |
| 185 |
> |
for (j = i, sd2 = sman.nextSelected(j); sd2 != NULL; sd2 = sman.nextSelected(j)) { |
| 186 |
> |
collectHistogram(sd1, sd2); |
| 187 |
> |
} |
| 188 |
|
} |
| 189 |
|
|
| 147 |
– |
return nRealPairs_; |
| 190 |
|
} |
| 191 |
|
|
| 192 |
|
} |
