143 |
|
painCave.isFatal = 1; |
144 |
|
simError(); |
145 |
|
} |
146 |
+ |
RealType centroidX(0.0); |
147 |
+ |
if (args_info.centroidX_given) |
148 |
+ |
centroidX = args_info.centroidX_arg; |
149 |
+ |
else { |
150 |
+ |
sprintf( painCave.errMsg, |
151 |
+ |
"--centroidX must be set if --ca2 is used\n"); |
152 |
+ |
painCave.severity = OPENMD_ERROR; |
153 |
+ |
painCave.isFatal = 1; |
154 |
+ |
simError(); |
155 |
+ |
} |
156 |
+ |
RealType centroidY(0.0); |
157 |
+ |
if (args_info.centroidY_given) |
158 |
+ |
centroidY = args_info.centroidY_arg; |
159 |
+ |
else { |
160 |
+ |
sprintf( painCave.errMsg, |
161 |
+ |
"--centroidY must be set if --ca2 is used\n"); |
162 |
+ |
painCave.severity = OPENMD_ERROR; |
163 |
+ |
painCave.isFatal = 1; |
164 |
+ |
simError(); |
165 |
+ |
} |
166 |
|
RealType threshDens(0.0); |
167 |
|
if (args_info.threshDens_given) |
168 |
|
threshDens = args_info.threshDens_arg; |
184 |
|
simError(); |
185 |
|
} |
186 |
|
|
187 |
< |
analyzer = new ContactAngle2(info, dumpFileName, sele1, solidZ, |
187 |
> |
analyzer = new ContactAngle2(info, dumpFileName, sele1, solidZ, centroidX, centroidY, |
188 |
|
threshDens, bufferLength, args_info.nbins_arg, |
189 |
|
args_info.nbins_z_arg); |
190 |
|
} |