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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 507 by gezelter, Fri Apr 15 22:04:00 2005 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 59 | Line 59 | int main(int argc, char* argv[]){
59  
60   int main(int argc, char* argv[]){
61    
62 <    //register force fields
63 <    registerForceFields();
62 >  //register force fields
63 >  registerForceFields();
64  
65 <    gengetopt_args_info args_info;
65 >  gengetopt_args_info args_info;
66  
67 <    //parse the command line option
68 <    if (cmdline_parser (argc, argv, &args_info) != 0) {
69 <        exit(1) ;
70 <    }
67 >  //parse the command line option
68 >  if (cmdline_parser (argc, argv, &args_info) != 0) {
69 >    exit(1) ;
70 >  }
71  
72  
73 <    //get the dumpfile name and meta-data file name
74 <    std::string dumpFileName = args_info.input_arg;
73 >  //get the dumpfile name and meta-data file name
74 >  std::string dumpFileName = args_info.input_arg;
75  
76 <    std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
76 >  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77  
78      
79 <    std::string sele1;
80 <    std::string sele2;
79 >  std::string sele1;
80 >  std::string sele2;
81  
82 <    if (args_info.sele1_given) {
83 <        sele1 = args_info.sele1_arg;
82 >  if (args_info.sele1_given) {
83 >    sele1 = args_info.sele1_arg;
84 >  }else {
85 >    char*  sele1Env= getenv("OOPSE_SELE1");
86 >    if (sele1Env) {
87 >      sele1 = sele1Env;
88      }else {
89 <        char*  sele1Env= getenv("OOPSE_SELE1");
86 <        if (sele1Env) {
87 <            sele1 = sele1Env;
88 <        }else {
89 <            sprintf( painCave.errMsg,
89 >      sprintf( painCave.errMsg,
90                 "neither --sele1 option nor $OOPSE_SELE1 is set");
91 <            painCave.severity = OOPSE_ERROR;
92 <            painCave.isFatal = 1;
93 <            simError();
94 <        }
91 >      painCave.severity = OOPSE_ERROR;
92 >      painCave.isFatal = 1;
93 >      simError();
94      }
95 +  }
96      
97 <    if (args_info.sele2_given) {
98 <        sele2 = args_info.sele2_arg;
99 <    }else {
100 <        char* sele2Env = getenv("OOPSE_SELE2");
101 <        if (sele2Env) {
102 <            sele2 = sele2Env;            
103 <        } else {
104 <            sprintf( painCave.errMsg,
97 >  if (args_info.sele2_given) {
98 >    sele2 = args_info.sele2_arg;
99 >  }else {
100 >    char* sele2Env = getenv("OOPSE_SELE2");
101 >    if (sele2Env) {
102 >      sele2 = sele2Env;            
103 >    } else {
104 >      sprintf( painCave.errMsg,
105                 "neither --sele2 option nor $OOPSE_SELE2 is set");
106 <            painCave.severity = OOPSE_ERROR;
107 <            painCave.isFatal = 1;
108 <            simError();        
109 <        }
106 >      painCave.severity = OOPSE_ERROR;
107 >      painCave.isFatal = 1;
108 >      simError();        
109      }
110 +  }
111  
112 <    //parse md file and set up the system
113 <    SimCreator creator;
114 <    SimInfo* info = creator.createSim(mdFileName);
112 >  //parse md file and set up the system
113 >  SimCreator creator;
114 >  SimInfo* info = creator.createSim(mdFileName);
115  
116 <    double maxLen;
117 <    if (args_info.length_given) {
118 <        maxLen = args_info.length_arg;
116 >  double maxLen;
117 >  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)) /2.0;        
122 >  }    
123 >
124 >  RadialDistrFunc* rdf;
125 >  if (args_info.gofr_given){
126 >    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
127 >  } else if (args_info.r_theta_given) {
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 >    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
133 >  } else if (args_info.gxyz_given) {
134 >    if (args_info.refsele_given) {
135 >      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
136      } else {
137 <        Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
138 <        maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2 ;
137 >      sprintf( painCave.errMsg,
138 >               "--refsele must set when --gxyz is used");
139 >      painCave.severity = OOPSE_ERROR;
140 >      painCave.isFatal = 1;
141 >      simError();  
142      }
143 +  }
144      
145 +  if (args_info.output_given) {
146 +    rdf->setOutputName(args_info.output_arg);
147 +  }
148 +  if (args_info.step_given) {
149 +    rdf->setStep(args_info.step_arg);
150 +  }
151  
152 <    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);
152 >  rdf->process();
153  
154 <        
155 <        rdf = rTheta;
142 <    }
143 <    else if (args_info.r_omega_given) {
144 <        GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
154 >  delete rdf;    
155 >  delete info;
156  
157 <      
147 <        rOmega->setNRBins(args_info.nrbins_arg);            
148 <        rOmega->setLength(maxLen);
149 <        rOmega->setNAngleBins(args_info.nanglebins_arg);
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);
155 <
156 <        rdf = rAngle2;  
157 <    } else if (args_info.xyz_given) {
158 <
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;
166 <    }
167 <    
168 <
169 <    if (args_info.output_given) {
170 <        rdf->setOutputName(args_info.output_arg);
171 <    }
172 <
173 <    if (args_info.step_given) {
174 <        rdf->setStep(args_info.step_arg);
175 <    }
176 <
177 <    rdf->process();
178 <
179 <    delete rdf;    
180 <    delete info;
181 <
182 <    return 0;  
157 >  return 0;  
158   }
159  

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