# | Line 1 | Line 1 | |
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1 | < | /* |
1 | > | /* |
2 | * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. | |
3 | * | |
4 | * The University of Notre Dame grants you ("Licensee") a | |
# | Line 43 | Line 43 | |
43 | #include <fstream> | |
44 | #include <string> | |
45 | ||
46 | – | #include "applications/staticProps/StaticPropsCmd.h" |
46 | #include "brains/Register.hpp" | |
47 | #include "brains/SimCreator.hpp" | |
48 | #include "brains/SimInfo.hpp" | |
49 | #include "io/DumpReader.hpp" | |
50 | #include "utils/simError.h" | |
51 | ||
52 | + | #include "applications/staticProps/StaticPropsCmd.h" |
53 | + | #include "applications/staticProps/StaticAnalyser.hpp" |
54 | + | #include "applications/staticProps/GofR.hpp" |
55 | + | #include "applications/staticProps/GofRAngle.hpp" |
56 | + | #include "applications/staticProps/GofAngle2.hpp" |
57 | + | #include "applications/staticProps/GofXyz.hpp" |
58 | + | #include "applications/staticProps/P2OrderParameter.hpp" |
59 | + | #include "applications/staticProps/RippleOP.hpp" |
60 | + | #include "applications/staticProps/SCDOrderParameter.hpp" |
61 | + | #include "applications/staticProps/DensityPlot.hpp" |
62 | + | #include "applications/staticProps/RhoZ.hpp" |
63 | + | #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
64 | + | #include "applications/staticProps/Hxy.hpp" |
65 | + | #endif |
66 | + | |
67 | using namespace oopse; | |
68 | ||
69 | int main(int argc, char* argv[]){ | |
70 | ||
71 | < | //register force fields |
72 | < | registerForceFields(); |
71 | > | //register force fields |
72 | > | registerForceFields(); |
73 | ||
74 | < | gengetopt_args_info args_info; |
74 | > | gengetopt_args_info args_info; |
75 | ||
76 | < | //parse the command line option |
77 | < | if (cmdline_parser (argc, argv, &args_info) != 0) { |
78 | < | exit(1) ; |
79 | < | } |
76 | > | //parse the command line option |
77 | > | if (cmdline_parser (argc, argv, &args_info) != 0) { |
78 | > | exit(1) ; |
79 | > | } |
80 | ||
81 | ||
82 | < | //get the dumpfile name and meta-data file name |
83 | < | std::string dumpFileName = args_info.input_arg; |
82 | > | //get the dumpfile name and meta-data file name |
83 | > | std::string dumpFileName = args_info.input_arg; |
84 | ||
85 | < | std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
85 | > | std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
86 | ||
87 | ||
88 | < | //parse md file and set up the system |
89 | < | SimCreator creator; |
76 | < | SimInfo* info = creator.createSim(mdFileName, false); |
88 | > | std::string sele1; |
89 | > | std::string sele2; |
90 | ||
91 | + | if (args_info.sele1_given) { |
92 | + | sele1 = args_info.sele1_arg; |
93 | + | }else { |
94 | + | char* sele1Env= getenv("OOPSE_SELE1"); |
95 | + | if (sele1Env) { |
96 | + | sele1 = sele1Env; |
97 | + | }else if (!args_info.scd_given) { |
98 | + | sprintf( painCave.errMsg, |
99 | + | "neither --sele1 option nor $OOPSE_SELE1 is set"); |
100 | + | painCave.severity = OOPSE_ERROR; |
101 | + | painCave.isFatal = 1; |
102 | + | simError(); |
103 | + | } |
104 | + | } |
105 | + | |
106 | + | if (args_info.sele2_given) { |
107 | + | sele2 = args_info.sele2_arg; |
108 | + | }else { |
109 | + | char* sele2Env = getenv("OOPSE_SELE2"); |
110 | + | if (sele2Env) { |
111 | + | sele2 = sele2Env; |
112 | + | } else if (args_info.density_given) { |
113 | + | sele2 = "select all"; |
114 | + | } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) { |
115 | + | sprintf( painCave.errMsg, |
116 | + | "neither --sele2 option nor $OOPSE_SELE2 is set"); |
117 | + | painCave.severity = OOPSE_ERROR; |
118 | + | painCave.isFatal = 1; |
119 | + | simError(); |
120 | + | } |
121 | + | } |
122 | ||
123 | < | std::string sele1; |
124 | < | std::string sele2; |
123 | > | bool batchMode; |
124 | > | if (args_info.scd_given){ |
125 | > | if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) { |
126 | > | batchMode = false; |
127 | > | } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) { |
128 | > | if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) { |
129 | > | sprintf( painCave.errMsg, |
130 | > | "below conditions are not satisfied:\n" |
131 | > | "0 <= begin && 0<= end && begin <= end-2\n"); |
132 | > | painCave.severity = OOPSE_ERROR; |
133 | > | painCave.isFatal = 1; |
134 | > | simError(); |
135 | > | } |
136 | > | batchMode = true; |
137 | > | } else{ |
138 | > | sprintf( painCave.errMsg, |
139 | > | "either --sele1, --sele2, --sele3 are specified," |
140 | > | " or --molname, --begin, --end are specified\n"); |
141 | > | painCave.severity = OOPSE_ERROR; |
142 | > | painCave.isFatal = 1; |
143 | > | simError(); |
144 | > | |
145 | > | } |
146 | > | } |
147 | ||
148 | < | if (args_info.sele1_given) { |
149 | < | sele1 = args_info.sele1_arg; |
150 | < | }else { |
148 | > | //parse md file and set up the system |
149 | > | SimCreator creator; |
150 | > | SimInfo* info = creator.createSim(mdFileName); |
151 | ||
152 | < | } |
153 | < | if (args_info.sele1_given) { |
154 | < | sele1 = args_info.sele1_arg; |
155 | < | }else { |
152 | > | RealType maxLen; |
153 | > | if (args_info.length_given) { |
154 | > | maxLen = args_info.length_arg; |
155 | > | } else { |
156 | > | Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
157 | > | maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0; |
158 | > | } |
159 | ||
160 | + | StaticAnalyser* analyser; |
161 | + | if (args_info.gofr_given){ |
162 | + | analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
163 | + | } else if (args_info.r_theta_given) { |
164 | + | analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
165 | + | } else if (args_info.r_omega_given) { |
166 | + | analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg); |
167 | + | } else if (args_info.theta_omega_given) { |
168 | + | analyser = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg); |
169 | + | } else if (args_info.gxyz_given) { |
170 | + | if (args_info.refsele_given) { |
171 | + | analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg); |
172 | + | } else { |
173 | + | sprintf( painCave.errMsg, |
174 | + | "--refsele must set when --gxyz is used"); |
175 | + | painCave.severity = OOPSE_ERROR; |
176 | + | painCave.isFatal = 1; |
177 | + | simError(); |
178 | } | |
179 | + | } else if (args_info.p2_given) { |
180 | + | analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
181 | + | } else if (args_info.rp2_given){ |
182 | + | analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
183 | + | }else if (args_info.scd_given) { |
184 | + | if (batchMode) { |
185 | + | analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
186 | + | args_info.begin_arg, args_info.end_arg); |
187 | + | } else{ |
188 | + | std::string sele3 = args_info.sele3_arg; |
189 | + | analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3); |
190 | + | } |
191 | + | }else if (args_info.density_given) { |
192 | + | analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
193 | + | } else if (args_info.slab_density_given) { |
194 | + | Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
195 | + | analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); |
196 | + | #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
197 | + | }else if (args_info.hxy_given) { |
198 | + | analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); |
199 | + | #endif |
200 | + | } |
201 | ||
202 | < | GofR rdf(info, dumpFileName, sele1, sele2, args_info.length_arg); |
202 | > | if (args_info.output_given) { |
203 | > | analyser->setOutputName(args_info.output_arg); |
204 | > | } |
205 | > | if (args_info.step_given) { |
206 | > | analyser->setStep(args_info.step_arg); |
207 | > | } |
208 | ||
209 | < | if (args_info.nbins_given) { |
96 | < | rdf.setNBins(args_info.nbins_arg); |
97 | < | } |
209 | > | analyser->process(); |
210 | ||
211 | < | rdf.process(); |
212 | < | |
101 | < | delete info; |
211 | > | delete analyser; |
212 | > | delete info; |
213 | ||
214 | < | return 0; |
214 | > | return 0; |
215 | } | |
216 |
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> | Changed lines |