Extracts all the loop regions (by numbers) from a given spacer.
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| | LoopExtractor () |
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| | LoopExtractor (Spacer *s) |
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| void | calcPropPercent (vector< double > &result, multiset< ranking_helper2 > &rmsh, multiset< ranking_helper > &rhs) |
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| void | calcVdwPercent (vector< double > &result, multiset< ranking_helper2 > &rmsh, multiset< ranking_helper2 > &rhs) |
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| double | givePercentProp (multiset< ranking_helper > s, int count) |
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| double | givePercentVdw (multiset< ranking_helper2 > s, int count) |
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| void | nextLoop (int &start, int &end) |
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| void | setSpacer (Spacer *s) |
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| void | writeFile (vector< double > prop_percent, vector< double > vdw_percent, multiset< ranking_helper2 > &rmsh, ofstream &statOut) |
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Extracts all the loop regions (by numbers) from a given spacer.
constructor based in a spacer pointer to the Spacer
Calculates the rank (seen as percent) of the top RMS solutions in the rhs set (which contains the ranking of the solutions by propensities).The rank of each of the top solutions regarded to the propensities is put into the result vector.
- Parameters
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| reference | to the resulting data(vector<double>), reference to the set of RMS(multiset<ranking_helper2> &), reference to the set of RMS(multiset<ranking_helper> &) |
- Returns
- changes are made internally(void)
Calculates the rank (seen as percent) of the top RMS solutions in the rhs set (which contains the ranking of the solutions by rms).The rank of each of the top solutions regarded to the rms is put into the result vector.
- Parameters
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| reference | to the resulting data(vector<double>), reference to the set of RMS(multiset<ranking_helper2> &), reference to the set of RMS(multiset<ranking_helper> &) |
- Returns
- changes are made internally(void)
This function calculates for the solution in the given vector with the entry index, what position it has in the given sorted set.
- Parameters
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| reference | to the set of RMS(multiset<ranking_helper> &), index(int) |
- Returns
- corresponding propensity percentage(double)
This function calculates for the solution in the given vector with the entry index, what position it has in the given sorted set.
Uses the function getPositionVdw()
- Parameters
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| reference | to the set of RMS(multiset<ranking_helper2> &), index(int) |
- Returns
- corresponding Van der Wals percentage (double)
| void nextLoop |
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int & |
start, |
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int & |
end |
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This routine extracts the next loop out of the spacer and returns the indices of the loop in the two variables.The indices start and end contain (counting starts with 0!) the first and last of the loop: [start, end] is the loop!.If no loop is found, start and end are set to -1
- Parameters
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| reference | to the start and to the end position(int&,int&) |
- Returns
- changes are made internally(void)
sets the spacer in the object
- Parameters
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| pointer | to the Spacer to set(Spacer*) |
- Returns
- changes are made internally(void)
| void writeFile |
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vector< double > |
prop_percent, |
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vector< double > |
vdw_percent, |
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multiset< ranking_helper2 > & |
rmsh, |
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ofstream & |
statOut |
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The rms, the ranking of the solution regarded to the propensity and the VDW-forces is written to the file specified as a parameter.
- Parameters
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| vector | containing the propensity percentages and van der whals percentages(vector<double>, vector<double>), reference to the set of RMS(multiset<ranking_helper2> &), the reference to the output file(ofstream &) |
- Returns
- changes are made internally(void)
The documentation for this class was generated from the following files:
1.8.6 
