| 51 |
|
#include "math/Eigenvalue.hpp" |
| 52 |
|
|
| 53 |
|
namespace OpenMD { |
| 54 |
< |
|
| 54 |
> |
|
| 55 |
|
ContactAngle2::ContactAngle2(SimInfo* info, const std::string& filename, |
| 56 |
|
const std::string& sele, RealType solidZ, |
| 57 |
< |
RealType threshDens, int nrbins, int nzbins) |
| 58 |
< |
: SequentialAnalyzer(info, filename), selectionScript_(sele), |
| 59 |
< |
evaluator_(info), seleMan_(info), solidZ_(solidZ), |
| 60 |
< |
threshDens_(threshDens), nRBins_(nrbins), nZBins_(nzbins) { |
| 61 |
< |
|
| 57 |
> |
RealType threshDens, RealType bufferLength, |
| 58 |
> |
int nrbins, int nzbins) |
| 59 |
> |
: SequentialAnalyzer(info, filename), solidZ_(solidZ), |
| 60 |
> |
threshDens_(threshDens), bufferLength_(bufferLength), nRBins_(nrbins), |
| 61 |
> |
nZBins_(nzbins), selectionScript_(sele), seleMan_(info), |
| 62 |
> |
evaluator_(info) { |
| 63 |
> |
|
| 64 |
|
setOutputName(getPrefix(filename) + ".ca2"); |
| 65 |
|
|
| 66 |
|
evaluator_.loadScriptString(sele); |
| 122 |
|
// z is possibly symmetric around 0 |
| 123 |
|
z = pos.z(); |
| 124 |
|
|
| 125 |
< |
int whichRBin = int(r / dr); |
| 126 |
< |
int whichZBin = int( (zLen/2.0 + z) / dz); |
| 125 |
> |
std::size_t whichRBin = int(r / dr); |
| 126 |
> |
std::size_t whichZBin = int( (zLen/2.0 + z) / dz); |
| 127 |
|
|
| 128 |
|
if ((whichRBin < nRBins_) && (whichZBin >= 0) && (whichZBin < nZBins_)) |
| 129 |
|
histo[whichRBin][whichZBin] += sd->getMass(); |
| 156 |
|
bool foundThresh = false; |
| 157 |
|
int rloc = 0; |
| 158 |
|
|
| 159 |
< |
for (unsigned int i = 0; i < nRBins_; ++i) { |
| 160 |
< |
RealType ther = dr * (i + 0.5); |
| 159 |
> |
for (std::size_t i = 0; i < nRBins_; ++i) { |
| 160 |
> |
|
| 161 |
|
if (histo[i][j] >= threshDens_) aboveThresh = true; |
| 162 |
|
|
| 163 |
|
if (aboveThresh && (histo[i][j] <= threshDens_)) { |
| 171 |
|
Vector<RealType,2> point; |
| 172 |
|
point[0] = dr*(rloc+0.5); |
| 173 |
|
point[1] = thez; |
| 174 |
< |
points.push_back( point ); |
| 174 |
> |
|
| 175 |
> |
if (thez > bufferLength_) { |
| 176 |
> |
points.push_back( point ); |
| 177 |
> |
} |
| 178 |
|
} |
| 179 |
|
} |
| 180 |
|
|
| 251 |
|
center[1] = -((RealType)0.5)*coeff[2]; |
| 252 |
|
RealType radius = sqrt(fabs(center[0]*center[0] + center[1]*center[1] |
| 253 |
|
- coeff[0])); |
| 249 |
– |
RealType ev0 = fabs(evals[0]); |
| 254 |
|
|
| 255 |
|
int i1; |
| 256 |
|
for (i1 = 0; i1 < 100; ++i1) { |
| 288 |
|
if (fabs(zCen) > rDrop) { |
| 289 |
|
ca = 180.0; |
| 290 |
|
} else { |
| 291 |
< |
|
| 288 |
< |
if (zCen >= 0.0) { |
| 289 |
< |
ca = 90.0 + asin(zCen/rDrop)*(180.0/M_PI); |
| 290 |
< |
} else { |
| 291 |
< |
ca = 90 - asin(zCen/rDrop)*(180.0/M_PI); |
| 292 |
< |
} |
| 291 |
> |
ca = 90.0 + asin(zCen/rDrop)*(180.0/M_PI); |
| 292 |
|
} |
| 293 |
|
|
| 294 |
|
values_.push_back( ca ); |
