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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 311 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 980 by xsun, Thu Jun 1 18:06:33 2006 UTC

# Line 1 | Line 1
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 50 | Line 50
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 <    std::string sele1;
89 <    std::string sele2;
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 {
98 <            sprintf( painCave.errMsg,
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();
94 <        }
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 {
113 <            sprintf( painCave.errMsg,
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 +  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();        
134 >            simError();                    
135          }
136 <    }
137 <
138 <    //parse md file and set up the system
139 <    SimCreator creator;
140 <    SimInfo* info = creator.createSim(mdFileName);
141 <
142 <    double maxLen;
143 <    if (args_info.length_given) {
118 <        maxLen = args_info.length_arg;
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 ;
122 <    }
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      
124 –
125 –    RadialDistrFunc* rdf;
126 –    if (args_info.gofr_given){
127 –        GofR* r = new GofR(info, dumpFileName, sele1, sele2);
128 –        
129 –        r->setNRBins(args_info.nrbins_arg);            
130 –        r->setLength(maxLen);
131 –        
132 –        rdf = r;
133 –    } else if (args_info.r_theta_given) {
134 –        GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2);
135 –          
136 –        rTheta->setNRBins(args_info.nrbins_arg);            
137 –        rTheta->setLength(maxLen);      
138 –        rTheta->setNAngleBins(args_info.nanglebins_arg);
139 –
140 –        
141 –        rdf = rTheta;
145      }
146 <    else if (args_info.r_omega_given) {
144 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
146 >  }
147  
148 <      
149 <        rOmega->setNRBins(args_info.nrbins_arg);            
150 <        rOmega->setLength(maxLen);
149 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
148 >  //parse md file and set up the system
149 >  SimCreator creator;
150 >  SimInfo* info = creator.createSim(mdFileName);
151  
152 <        rdf = rOmega;    
153 <    } else if (args_info.theta_omega_given) {
154 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
155 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
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 <        rdf = rAngle2;  
161 <    } else if (args_info.xyz_given) {
162 <
163 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
164 <          
165 <        xyz->setNRBins(args_info.nrbins_arg);            
166 <        xyz->setLength(maxLen);
167 <
168 <        
169 <        rdf = xyz;
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 +  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.output_given) {
170 <        rdf->setOutputName(args_info.output_arg);
171 <    }
209 >  analyser->process();
210  
211 <    if (args_info.step_given) {
212 <        rdf->setStep(args_info.step_arg);
175 <    }
211 >  delete analyser;    
212 >  delete info;
213  
214 <    rdf->process();
178 <
179 <    delete rdf;    
180 <    delete info;
181 <
182 <    return 0;  
214 >  return 0;  
215   }
216  

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