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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 2759 by tim, Wed May 17 21:51:42 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/SCDOrderParameter.hpp"
60 + #include "applications/staticProps/DensityPlot.hpp"
61 + #include "applications/staticProps/RhoZ.hpp"
62 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
63 + #include "applications/staticProps/Hxy.hpp"
64 + #endif
65  
66   using namespace oopse;
67  
68   int main(int argc, char* argv[]){
69    
70 <    //register force fields
71 <    registerForceFields();
70 >  //register force fields
71 >  registerForceFields();
72  
73 <    gengetopt_args_info args_info;
73 >  gengetopt_args_info args_info;
74  
75 <    //parse the command line option
76 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
77 <        exit(1) ;
78 <    }
75 >  //parse the command line option
76 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
77 >    exit(1) ;
78 >  }
79  
80  
81 <    //get the dumpfile name and meta-data file name
82 <    std::string dumpFileName = args_info.input_arg;
81 >  //get the dumpfile name and meta-data file name
82 >  std::string dumpFileName = args_info.input_arg;
83  
84 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
84 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
85  
86      
87 <    std::string sele1;
88 <    std::string sele2;
87 >  std::string sele1;
88 >  std::string sele2;
89  
90 <    if (args_info.sele1_given) {
91 <        sele1 = args_info.sele1_arg;
92 <    }else {
93 <        char*  sele1Env= getenv("OOPSE_SELE1");
94 <        if (sele1Env) {
95 <            sele1 = sele1Env;
96 <        }else {
97 <            sprintf( painCave.errMsg,
90 >  if (args_info.sele1_given) {
91 >    sele1 = args_info.sele1_arg;
92 >  }else {
93 >    char*  sele1Env= getenv("OOPSE_SELE1");
94 >    if (sele1Env) {
95 >      sele1 = sele1Env;
96 >    }else if (!args_info.scd_given) {
97 >      sprintf( painCave.errMsg,
98                 "neither --sele1 option nor $OOPSE_SELE1 is set");
99 <            painCave.severity = OOPSE_ERROR;
100 <            painCave.isFatal = 1;
101 <            simError();
94 <        }
99 >      painCave.severity = OOPSE_ERROR;
100 >      painCave.isFatal = 1;
101 >      simError();
102      }
103 +  }
104      
105 <    if (args_info.sele2_given) {
106 <        sele2 = args_info.sele2_arg;
107 <    }else {
108 <        char* sele2Env = getenv("OOPSE_SELE2");
109 <        if (sele2Env) {
110 <            sele2 = sele2Env;            
111 <        } else {
112 <            sprintf( painCave.errMsg,
105 >  if (args_info.sele2_given) {
106 >    sele2 = args_info.sele2_arg;
107 >  }else {
108 >    char* sele2Env = getenv("OOPSE_SELE2");
109 >    if (sele2Env) {
110 >      sele2 = sele2Env;            
111 >    } else if (args_info.density_given) {
112 >      sele2 = "select all";
113 >    } else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
114 >      sprintf( painCave.errMsg,
115                 "neither --sele2 option nor $OOPSE_SELE2 is set");
116 +      painCave.severity = OOPSE_ERROR;
117 +      painCave.isFatal = 1;
118 +      simError();        
119 +    }
120 +  }
121 +
122 +  bool batchMode;
123 +  if (args_info.scd_given){
124 +    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
125 +        batchMode = false;
126 +    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
127 +        if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
128 +            sprintf( painCave.errMsg,
129 +                     "below conditions are not satisfied:\n"
130 +                     "0 <= begin && 0<= end && begin <= end-2\n");
131              painCave.severity = OOPSE_ERROR;
132              painCave.isFatal = 1;
133 <            simError();        
133 >            simError();                    
134          }
135 <    }
136 <
137 <    //parse md file and set up the system
138 <    SimCreator creator;
139 <    SimInfo* info = creator.createSim(mdFileName, false);
140 <
141 <    double maxLen;
142 <    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 <    }
135 >        batchMode = true;        
136 >    } else{
137 >        sprintf( painCave.errMsg,
138 >                 "either --sele1, --sele2, --sele3 are specified,"
139 >                 " or --molname, --begin, --end are specified\n");
140 >        painCave.severity = OOPSE_ERROR;
141 >        painCave.isFatal = 1;
142 >        simError();        
143      
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;
144      }
145 <    else if (args_info.r_omega_given) {
146 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
145 >  }
146  
147 <      
148 <        rOmega->setNRBins(args_info.nrbins_arg);            
149 <        rOmega->setLength(maxLen);
151 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
147 >  //parse md file and set up the system
148 >  SimCreator creator;
149 >  SimInfo* info = creator.createSim(mdFileName);
150  
151 <        rdf = rOmega;    
152 <    } else if (args_info.theta_omega_given) {
153 <        GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
154 <        rAngle2->setNAngleBins(args_info.nanglebins_arg);
151 >  RealType maxLen;
152 >  if (args_info.length_given) {
153 >    maxLen = args_info.length_arg;
154 >  } else {
155 >    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
156 >    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
157 >  }    
158  
159 <        rdf = rAngle2;  
160 <    } else if (args_info.xyz_given) {
161 <
162 <        GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
163 <          
164 <        xyz->setNRBins(args_info.nrbins_arg);            
165 <        xyz->setLength(maxLen);
166 <
167 <        
168 <        rdf = xyz;
159 >  StaticAnalyser* analyser;
160 >  if (args_info.gofr_given){
161 >    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
162 >  } else if (args_info.r_theta_given) {
163 >    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
164 >  } else if (args_info.r_omega_given) {
165 >    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
166 >  } else if (args_info.theta_omega_given) {
167 >    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
168 >  } else if (args_info.gxyz_given) {
169 >    if (args_info.refsele_given) {
170 >      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
171 >    } else {
172 >      sprintf( painCave.errMsg,
173 >               "--refsele must set when --gxyz is used");
174 >      painCave.severity = OOPSE_ERROR;
175 >      painCave.isFatal = 1;
176 >      simError();  
177      }
178 +  } else if (args_info.p2_given) {
179 +      analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
180 +  } else if (args_info.scd_given) {
181 +      if (batchMode) {
182 +          analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
183 +            args_info.begin_arg, args_info.end_arg);
184 +      } else{
185 +          std::string sele3 = args_info.sele3_arg;
186 +          analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
187 +      }
188 +  }else if (args_info.density_given) {
189 +      analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);  
190 +  } else if (args_info.slab_density_given) {
191 +      Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
192 +      analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg);
193 + #if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
194 +  }else if (args_info.hxy_given) {
195 +    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg);
196 + #endif
197 +  }
198      
199 +  if (args_info.output_given) {
200 +    analyser->setOutputName(args_info.output_arg);
201 +  }
202 +  if (args_info.step_given) {
203 +    analyser->setStep(args_info.step_arg);
204 +  }
205  
206 <    if (args_info.output_given) {
172 <        rdf->setOutputName(args_info.output_arg);
173 <    }
206 >  analyser->process();
207  
208 <    if (args_info.step_given) {
209 <        rdf->setStep(args_info.step_arg);
177 <    }
208 >  delete analyser;    
209 >  delete info;
210  
211 <    rdf->process();
180 <
181 <    delete rdf;    
182 <    delete info;
183 <
184 <    return 0;  
211 >  return 0;  
212   }
213  

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