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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 2010 by tim, Sun Feb 13 20:05:42 2005 UTC vs.
Revision 2984 by gezelter, Wed Aug 30 21:04:04 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  
76 –    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77 –
85      
86 <    std::string sele1;
87 <    std::string sele2;
86 >  std::string sele1;
87 >  std::string sele2;
88  
89 <    if (args_info.sele1_given) {
90 <        sele1 = args_info.sele1_arg;
91 <    }else {
92 <        char*  sele1Env= getenv("OOPSE_SELE1");
93 <        if (sele1Env) {
94 <            sele1 = sele1Env;
95 <        }else {
96 <            sprintf( painCave.errMsg,
89 >  if (args_info.sele1_given) {
90 >    sele1 = args_info.sele1_arg;
91 >  }else {
92 >    char*  sele1Env= getenv("OOPSE_SELE1");
93 >    if (sele1Env) {
94 >      sele1 = sele1Env;
95 >    }else if (!args_info.scd_given) {
96 >      sprintf( painCave.errMsg,
97                 "neither --sele1 option nor $OOPSE_SELE1 is set");
98 <            painCave.severity = OOPSE_ERROR;
99 <            painCave.isFatal = 1;
100 <            simError();
94 <        }
98 >      painCave.severity = OOPSE_ERROR;
99 >      painCave.isFatal = 1;
100 >      simError();
101      }
102 +  }
103      
104 <    if (args_info.sele2_given) {
105 <        sele2 = args_info.sele2_arg;
106 <    }else {
107 <        char* sele2Env = getenv("OOPSE_SELE2");
108 <        if (sele2Env) {
109 <            sele2 = sele2Env;            
110 <        } else {
111 <            sprintf( painCave.errMsg,
104 >  if (args_info.sele2_given) {
105 >    sele2 = args_info.sele2_arg;
106 >  }else {
107 >    char* sele2Env = getenv("OOPSE_SELE2");
108 >    if (sele2Env) {
109 >      sele2 = sele2Env;            
110 >    } else if (args_info.density_given) {
111 >      sele2 = "select all";
112 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
113 >      sprintf( painCave.errMsg,
114                 "neither --sele2 option nor $OOPSE_SELE2 is set");
115 +      painCave.severity = OOPSE_ERROR;
116 +      painCave.isFatal = 1;
117 +      simError();        
118 +    }
119 +  }
120 +
121 +  bool batchMode;
122 +  if (args_info.scd_given){
123 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
124 +        batchMode = false;
125 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
126 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
127 +            sprintf( painCave.errMsg,
128 +                     "below conditions are not satisfied:\n"
129 +                     "0 <= begin && 0<= end && begin <= end-2\n");
130              painCave.severity = OOPSE_ERROR;
131              painCave.isFatal = 1;
132 <            simError();        
132 >            simError();                    
133          }
134 <    }
135 <
136 <    //parse md file and set up the system
137 <    SimCreator creator;
138 <    SimInfo* info = creator.createSim(mdFileName, false);
139 <
140 <    double maxLen;
141 <    if (args_info.length_given) {
118 <        maxLen = args_info.length_arg;
119 <    } else {
120 <        double rcut;
121 <        double rsw;
122 <        info->getCutoff(rcut, rsw);
123 <        maxLen = rcut + rsw;        
124 <    }
134 >        batchMode = true;        
135 >    } else{
136 >        sprintf( painCave.errMsg,
137 >                 "either --sele1, --sele2, --sele3 are specified,"
138 >                 " or --molname, --begin, --end are specified\n");
139 >        painCave.severity = OOPSE_ERROR;
140 >        painCave.isFatal = 1;
141 >        simError();        
142      
126 –
127 –    RadialDistrFunc* rdf;
128 –    if (args_info.gofr_given){
129 –        GofR* r = new GofR(info, dumpFileName, sele1, sele2);
130 –        
131 –        r->setNRBins(args_info.nrbins_arg);            
132 –        r->setLength(maxLen);
133 –        
134 –        rdf = r;
135 –    } else if (args_info.r_theta_given) {
136 –        GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2);
137 –          
138 –        rTheta->setNRBins(args_info.nrbins_arg);            
139 –        rTheta->setLength(maxLen);      
140 –        rTheta->setNAngleBins(args_info.nanglebins_arg);
141 –
142 –        
143 –        rdf = rTheta;
143      }
144 <    else if (args_info.r_omega_given) {
146 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
144 >  }
145  
146 <      
147 <        rOmega->setNRBins(args_info.nrbins_arg);            
148 <        rOmega->setLength(maxLen);
151 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
146 >  //parse md file and set up the system
147 >  SimCreator creator;
148 >  SimInfo* info = creator.createSim(dumpFileName);
149  
150 <        rdf = rOmega;    
151 <    } else if (args_info.theta_omega_given) {
152 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
153 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
150 >  RealType maxLen;
151 >  if (args_info.length_given) {
152 >    maxLen = args_info.length_arg;
153 >  } else {
154 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
155 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
156 >  }    
157  
158 <        rdf = rAngle2;  
159 <    } else if (args_info.xyz_given) {
160 <
161 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
162 <          
163 <        xyz->setNRBins(args_info.nrbins_arg);            
164 <        xyz->setLength(maxLen);
165 <
166 <        
167 <        rdf = xyz;
158 >  StaticAnalyser* analyser;
159 >  if (args_info.gofr_given){
160 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
161 >  } else if (args_info.r_theta_given) {
162 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
163 >  } else if (args_info.r_omega_given) {
164 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
165 >  } else if (args_info.theta_omega_given) {
166 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
167 >  } else if (args_info.gxyz_given) {
168 >    if (args_info.refsele_given) {
169 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
170 >    } else {
171 >      sprintf( painCave.errMsg,
172 >               "--refsele must set when --gxyz is used");
173 >      painCave.severity = OOPSE_ERROR;
174 >      painCave.isFatal = 1;
175 >      simError();  
176      }
177 +  } else if (args_info.p2_given) {
178 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
179 +  }    else if (args_info.rp2_given){
180 +      analyser = new RippleOP(info, dumpFileName, sele1, sele2);
181 + }else if (args_info.scd_given) {
182 +      if (batchMode) {
183 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
184 +            args_info.begin_arg, args_info.end_arg);
185 +      } else{
186 +          std::string sele3 = args_info.sele3_arg;
187 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
188 +      }
189 +  }else if (args_info.density_given) {
190 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
191 +  } else if (args_info.slab_density_given) {
192 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
193 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
194 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
195 +  }else if (args_info.hxy_given) {
196 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
197 + #endif
198 +  }
199      
200 +  if (args_info.output_given) {
201 +    analyser->setOutputName(args_info.output_arg);
202 +  }
203 +  if (args_info.step_given) {
204 +    analyser->setStep(args_info.step_arg);
205 +  }
206  
207 <    if (args_info.output_given) {
172 <        rdf->setOutputName(args_info.output_arg);
173 <    }
207 >  analyser->process();
208  
209 <    if (args_info.step_given) {
210 <        rdf->setStep(args_info.step_arg);
177 <    }
209 >  delete analyser;    
210 >  delete info;
211  
212 <    rdf->process();
180 <
181 <    delete rdf;    
182 <    delete info;
183 <
184 <    return 0;  
212 >  return 0;  
213   }
214  

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