48 |
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|
49 |
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RadialDistrFunc:: RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
50 |
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: 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 |
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|
54 |
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evaluator1_.loadScriptString(sele1); |
55 |
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evaluator2_.loadScriptString(sele2); |
56 |
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|
57 |
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if (!evaluator1_.isDynamic()) { |
58 |
< |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
58 |
> |
seleMan1_.setSelectionSet(evaluator1_.evaluate()); |
59 |
> |
validateSelection1(seleMan1_); |
60 |
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} |
61 |
|
if (!evaluator2_.isDynamic()) { |
62 |
< |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
62 |
> |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
63 |
> |
validateSelection2(seleMan2_); |
64 |
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} |
65 |
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|
66 |
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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 |
|
} |