119 |
|
} else { |
120 |
|
Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
121 |
|
maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
122 |
< |
} |
123 |
< |
|
122 |
> |
} |
123 |
|
|
124 |
|
RadialDistrFunc* rdf; |
125 |
|
if (args_info.gofr_given){ |
126 |
< |
GofR* r = new GofR(info, dumpFileName, sele1, sele2); |
128 |
< |
|
129 |
< |
r->setNRBins(args_info.nrbins_arg); |
130 |
< |
r->setLength(maxLen); |
131 |
< |
|
132 |
< |
rdf = r; |
126 |
> |
rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
127 |
|
} else if (args_info.r_theta_given) { |
128 |
< |
GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2); |
129 |
< |
|
130 |
< |
rTheta->setNRBins(args_info.nrbins_arg); |
137 |
< |
rTheta->setLength(maxLen); |
138 |
< |
rTheta->setNAngleBins(args_info.nanglebins_arg); |
139 |
< |
|
140 |
< |
|
141 |
< |
rdf = rTheta; |
142 |
< |
} |
143 |
< |
else if (args_info.r_omega_given) { |
144 |
< |
GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2); |
145 |
< |
|
146 |
< |
|
147 |
< |
rOmega->setNRBins(args_info.nrbins_arg); |
148 |
< |
rOmega->setLength(maxLen); |
149 |
< |
rOmega->setNAngleBins(args_info.nanglebins_arg); |
150 |
< |
|
151 |
< |
rdf = rOmega; |
128 |
> |
rdf = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
129 |
> |
} else if (args_info.r_omega_given) { |
130 |
> |
rdf = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
131 |
|
} else if (args_info.theta_omega_given) { |
132 |
< |
GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2); |
154 |
< |
rAngle2->setNAngleBins(args_info.nanglebins_arg); |
155 |
< |
|
156 |
< |
rdf = rAngle2; |
132 |
> |
rdf = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
133 |
|
} else if (args_info.xyz_given) { |
134 |
< |
|
159 |
< |
GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2); |
160 |
< |
|
161 |
< |
xyz->setNRBins(args_info.nrbins_arg); |
162 |
< |
xyz->setLength(maxLen); |
163 |
< |
|
164 |
< |
|
165 |
< |
rdf = xyz; |
134 |
> |
rdf= new GofXyz(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
135 |
|
} |
136 |
|
|
168 |
– |
|
137 |
|
if (args_info.output_given) { |
138 |
|
rdf->setOutputName(args_info.output_arg); |
139 |
|
} |
172 |
– |
|
140 |
|
if (args_info.step_given) { |
141 |
|
rdf->setStep(args_info.step_arg); |
142 |
|
} |