| 39 |
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* such damages. |
| 40 |
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*/ |
| 41 |
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|
| 42 |
< |
#include "applications/staticProps/P2OrderParameter.hpp" |
| 42 |
> |
#include "applications/staticProps/BondOrderParameter.hpp" |
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#include "utils/simError.h" |
| 44 |
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#include "io/DumpReader.hpp" |
| 45 |
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#include "primitives/Molecule.hpp" |
| 47 |
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namespace oopse { |
| 48 |
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| 49 |
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| 50 |
< |
P2OrderParameter::P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) |
| 50 |
> |
BondOrderParameter::BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, |
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> |
const std::string& sele2, double rCut, int lNumber) |
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: StaticAnalyser(info, filename), |
| 53 |
< |
selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), |
| 54 |
< |
seleMan1_(info), seleMan2_(info){ |
| 53 |
> |
selectionScript1_(sele1), evaluator1_(info), |
| 54 |
> |
seleMan1_(info){ |
| 55 |
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|
| 56 |
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setOutputName(getPrefix(filename) + ".p2"); |
| 57 |
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|
| 68 |
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simError(); |
| 69 |
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} |
| 70 |
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|
| 70 |
– |
if (!evaluator2_.isDynamic()) { |
| 71 |
– |
seleMan2_.setSelectionSet(evaluator2_.evaluate()); |
| 72 |
– |
}else { |
| 73 |
– |
sprintf( painCave.errMsg, |
| 74 |
– |
"--sele2 must be static selection\n"); |
| 75 |
– |
painCave.severity = OOPSE_ERROR; |
| 76 |
– |
painCave.isFatal = 1; |
| 77 |
– |
simError(); |
| 78 |
– |
} |
| 71 |
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|
| 80 |
– |
if (seleMan1_.getSelectionCount() != seleMan2_.getSelectionCount() ) { |
| 81 |
– |
sprintf( painCave.errMsg, |
| 82 |
– |
"The number of selected Stuntdoubles are not the same in --sele1 and sele2\n"); |
| 83 |
– |
painCave.severity = OOPSE_ERROR; |
| 84 |
– |
painCave.isFatal = 1; |
| 85 |
– |
simError(); |
| 86 |
– |
|
| 87 |
– |
} |
| 88 |
– |
|
| 72 |
|
int i; |
| 73 |
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int j; |
| 74 |
|
StuntDouble* sd1; |
| 75 |
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StuntDouble* sd2; |
| 76 |
< |
for (sd1 = seleMan1_.beginSelected(i), sd2 = seleMan2_.beginSelected(j); |
| 76 |
> |
for (sd1 = seleMan1_.beginSelected(i), sd2 = seleMan1_.beginSelected(j); |
| 77 |
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sd1 != NULL && sd2 != NULL; |
| 78 |
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sd1 = seleMan1_.nextSelected(i), sd2 = seleMan2_.nextSelected(j)) { |
| 79 |
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|
| 83 |
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| 84 |
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} |
| 85 |
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|
| 86 |
< |
void P2OrderParameter::process() { |
| 86 |
> |
void BondOrderParameter::process() { |
| 87 |
|
Molecule* mol; |
| 88 |
|
RigidBody* rb; |
| 89 |
|
SimInfo::MoleculeIterator mi; |
| 159 |
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|
| 160 |
|
} |
| 161 |
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|
| 162 |
< |
void P2OrderParameter::writeP2() { |
| 162 |
> |
void BondOrderParameter::writeOrderParameter() { |
| 163 |
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|
| 164 |
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std::ofstream os(getOutputFileName().c_str()); |
| 165 |
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os << "#radial distribution function\n"; |
