applications/staticProps/StaticProps.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include <iostream>
#include <fstream>
#include <string>

#include "brains/Register.hpp"
#include "brains/SimCreator.hpp"
#include "brains/SimInfo.hpp"
#include "io/DumpReader.hpp"
#include "utils/simError.h"

#include "applications/staticProps/StaticPropsCmd.h"
#include "applications/staticProps/StaticAnalyser.hpp"
#include "applications/staticProps/GofR.hpp"
#include "applications/staticProps/GofZ.hpp"
#include "applications/staticProps/GofRAngle.hpp"
#include "applications/staticProps/GofAngle2.hpp"
#include "applications/staticProps/GofXyz.hpp"
#include "applications/staticProps/P2OrderParameter.hpp"
#include "applications/staticProps/BondOrderParameter.hpp"
#include "applications/staticProps/BOPofR.hpp"
#include "applications/staticProps/RippleOP.hpp"
#include "applications/staticProps/SCDOrderParameter.hpp"
#include "applications/staticProps/DensityPlot.hpp"
#include "applications/staticProps/RhoZ.hpp"
#include "applications/staticProps/BondAngleDistribution.hpp"
#include "applications/staticProps/NanoVolume.hpp"
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
#include "applications/staticProps/Hxy.hpp"
#endif
#include "applications/staticProps/RhoR.hpp"

using namespace OpenMD;

int main(int argc, char* argv[]){
  
  //register force fields
  registerForceFields();

  gengetopt_args_info args_info;

  //parse the command line option
  if (cmdline_parser (argc, argv, &args_info) != 0) {
    exit(1) ;
  }

  //get the dumpfile name
  std::string dumpFileName = args_info.input_arg;
  std::string sele1;
  std::string sele2;
  bool userSpecifiedSelect1;
  bool userSpecifiedSelect2;

  // check the first selection argument, or set it to the environment
  // variable, or failing that, set it to "select all"

  if (args_info.sele1_given) {
    sele1 = args_info.sele1_arg;
  } else {
    char*  sele1Env= getenv("SELECTION1");
    if (sele1Env) {
      sele1 = sele1Env;
    } else {
      sele1 = "select all";
    }
  }

  // check the second selection argument, or set it to the environment
  // variable, or failing that, set it to "select all"
  
  if (args_info.sele2_given) {
    sele2 = args_info.sele2_arg;
  } else {
    char* sele2Env = getenv("SELECTION1");
    if (sele2Env) {
      sele2 = sele2Env;            
    } else { 
      sele2 = "select all";
    }
  }


  // Problems if sele1 wasn't specified, but 
// if (!args_info.scd_given) {
//       sprintf( painCave.errMsg,
//                "neither --sele1 option nor $SELECTION1 is set");
//       painCave.severity = OPENMD_ERROR;
//       painCave.isFatal = 1;
//       simError();
//     }
//   }

  // Problems if sele1 wasn't specified

//     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
//       sprintf( painCave.errMsg,
//                "neither --sele2 option nor $SELECTION1 is set");
//       painCave.severity = OPENMD_ERROR;
//       painCave.isFatal = 1;
//       simError();        
//     }
//   }

  bool batchMode;
  if (args_info.scd_given){
    if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
      batchMode = false;
    } else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
      if (args_info.begin_arg < 0 || args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
        sprintf( painCave.errMsg,
                 "below conditions are not satisfied:\n"
                 "0 <= begin && 0<= end && begin <= end-2\n");
        painCave.severity = OPENMD_ERROR;
        painCave.isFatal = 1;
        simError();                    
      }
      batchMode = true;        
    } else{
      sprintf( painCave.errMsg,
               "either --sele1, --sele2, --sele3 are specified,"
               " or --molname, --begin, --end are specified\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();        
    
    }
  }

  //parse md file and set up the system
  SimCreator creator;
  std::cout << "dumpFile = " << dumpFileName << "\n";
  SimInfo* info = creator.createSim(dumpFileName);

  RealType maxLen;
  if (args_info.length_given) {
    maxLen = args_info.length_arg;
  } else {
    Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
    maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;        
  }    

  StaticAnalyser* analyser;
  if (args_info.gofr_given){
    analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen, 
                       args_info.nbins_arg);        
  } else if (args_info.gofz_given) {
    analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
                       args_info.nbins_arg);
  } else if (args_info.r_theta_given) {
    analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, 
                              args_info.nbins_arg, args_info.nanglebins_arg);
  } else if (args_info.r_omega_given) {
    analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, 
                              args_info.nbins_arg, args_info.nanglebins_arg);
  } else if (args_info.theta_omega_given) {
    analyser  = new GofAngle2(info, dumpFileName, sele1, sele2, 
                              args_info.nanglebins_arg);
  } else if (args_info.gxyz_given) {
    if (args_info.refsele_given) {
      analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, 
                           maxLen, args_info.nbins_arg);        
    } else {
      sprintf( painCave.errMsg,
               "--refsele must set when --gxyz is used");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();  
    }
  } else if (args_info.p2_given) {
    analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
  } else if (args_info.rp2_given){
    analyser = new RippleOP(info, dumpFileName, sele1, sele2);
  } else if (args_info.bo_given){
    if (args_info.rcut_given) {
      analyser = new BondOrderParameter(info, dumpFileName, sele1, 
                                        args_info.rcut_arg, 
                                        args_info.nbins_arg);
    } else {
      sprintf( painCave.errMsg,
               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
  } else if (args_info.bor_given){
    if (args_info.rcut_given) {
      analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
                            args_info.nbins_arg, maxLen);
    } else {
      sprintf( painCave.errMsg,
               "A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
  } else if (args_info.bad_given){
    if (args_info.rcut_given) {
      analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
                            args_info.nbins_arg);
    } else {
      sprintf( painCave.errMsg,
               "A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
  } else if (args_info.scd_given) {
    if (batchMode) {
      analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, 
                                        args_info.begin_arg, args_info.end_arg);
    } else{
      std::string sele3 = args_info.sele3_arg;
      analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
    }
  }else if (args_info.density_given) {
    analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
                              args_info.nbins_arg);  
  } else if (args_info.slab_density_given) {
    analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
  }else if (args_info.hxy_given) {
    analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, 
                       args_info.nbins_y_arg, args_info.nbins_arg);
#endif
  }else if (args_info.rho_r_given) {
    if (args_info.radius_given){
      analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
    }else{
      sprintf( painCave.errMsg,
               "A particle radius (radius) must be specified when calculating Rho(r)");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
        }else if (args_info.hullvol_given) {
    analyser = new NanoVolume(info, dumpFileName, sele1);
  }
  
  if (args_info.output_given) {
    analyser->setOutputName(args_info.output_arg);
  }
  if (args_info.step_given) {
    analyser->setStep(args_info.step_arg);
  }

  analyser->process();

  delete analyser;    
  delete info;

  return 0;   
}

Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File size:	10965 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	507	/*
2	tim	310	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	310	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	310	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	tim	310	*/
41
42			#include <iostream>
43			#include <fstream>
44			#include <string>
45
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	tim	311	#include "applications/staticProps/StaticPropsCmd.h"
53	tim	543	#include "applications/staticProps/StaticAnalyser.hpp"
54	tim	311	#include "applications/staticProps/GofR.hpp"
55	xsun	1213	#include "applications/staticProps/GofZ.hpp"
56	tim	311	#include "applications/staticProps/GofRAngle.hpp"
57			#include "applications/staticProps/GofAngle2.hpp"
58			#include "applications/staticProps/GofXyz.hpp"
59	tim	543	#include "applications/staticProps/P2OrderParameter.hpp"
60	gezelter	1039	#include "applications/staticProps/BondOrderParameter.hpp"
61	chuckv	1128	#include "applications/staticProps/BOPofR.hpp"
62	xsun	980	#include "applications/staticProps/RippleOP.hpp"
63	tim	544	#include "applications/staticProps/SCDOrderParameter.hpp"
64	tim	545	#include "applications/staticProps/DensityPlot.hpp"
65	tim	840	#include "applications/staticProps/RhoZ.hpp"
66	chuckv	1180	#include "applications/staticProps/BondAngleDistribution.hpp"
67			#include "applications/staticProps/NanoVolume.hpp"
68	gezelter	957	#if defined(HAVE_FFTW_H) \|\| defined(HAVE_DFFTW_H) \|\| defined(HAVE_FFTW3_H)
69	xsun	955	#include "applications/staticProps/Hxy.hpp"
70	gezelter	956	#endif
71	chuckv	1091	#include "applications/staticProps/RhoR.hpp"
72	tim	311
73	gezelter	1390	using namespace OpenMD;
74	tim	310
75			int main(int argc, char* argv[]){
76
77	gezelter	507	//register force fields
78			registerForceFields();
79	tim	310
80	gezelter	507	gengetopt_args_info args_info;
81	tim	310
82	gezelter	507	//parse the command line option
83			if (cmdline_parser (argc, argv, &args_info) != 0) {
84			exit(1) ;
85			}
86	tim	310
87	gezelter	1039	//get the dumpfile name
88	gezelter	507	std::string dumpFileName = args_info.input_arg;
89			std::string sele1;
90			std::string sele2;
91	gezelter	1039	bool userSpecifiedSelect1;
92			bool userSpecifiedSelect2;
93	tim	310
94	gezelter	1039	// check the first selection argument, or set it to the environment
95			// variable, or failing that, set it to "select all"
96
97	gezelter	507	if (args_info.sele1_given) {
98			sele1 = args_info.sele1_arg;
99	gezelter	1039	} else {
100	gezelter	1390	char* sele1Env= getenv("SELECTION1");
101	gezelter	507	if (sele1Env) {
102			sele1 = sele1Env;
103	gezelter	1039	} else {
104			sele1 = "select all";
105	tim	310	}
106	gezelter	507	}
107	gezelter	1039
108			// check the second selection argument, or set it to the environment
109			// variable, or failing that, set it to "select all"
110
111	gezelter	507	if (args_info.sele2_given) {
112			sele2 = args_info.sele2_arg;
113	gezelter	1039	} else {
114	gezelter	1390	char* sele2Env = getenv("SELECTION1");
115	gezelter	507	if (sele2Env) {
116			sele2 = sele2Env;
117	gezelter	1039	} else {
118	tim	558	sele2 = "select all";
119	tim	311	}
120	gezelter	507	}
121	tim	310
122	gezelter	1039
123			// Problems if sele1 wasn't specified, but
124			// if (!args_info.scd_given) {
125			// sprintf( painCave.errMsg,
126	gezelter	1390	// "neither --sele1 option nor $SELECTION1 is set");
127			// painCave.severity = OPENMD_ERROR;
128	gezelter	1039	// painCave.isFatal = 1;
129			// simError();
130			// }
131			// }
132
133			// Problems if sele1 wasn't specified
134
135			// if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) {
136			// sprintf( painCave.errMsg,
137	gezelter	1390	// "neither --sele2 option nor $SELECTION1 is set");
138			// painCave.severity = OPENMD_ERROR;
139	gezelter	1039	// painCave.isFatal = 1;
140			// simError();
141			// }
142			// }
143
144	tim	544	bool batchMode;
145			if (args_info.scd_given){
146			if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
147	gezelter	1039	batchMode = false;
148	tim	544	} else if (args_info.molname_given && args_info.begin_given && args_info.end_given) {
149	gezelter	1039	if (args_info.begin_arg < 0 \|\| args_info.end_arg < 0 \|\| args_info.begin_arg > args_info.end_arg-2) {
150	tim	544	sprintf( painCave.errMsg,
151	gezelter	1039	"below conditions are not satisfied:\n"
152			"0 <= begin && 0<= end && begin <= end-2\n");
153	gezelter	1390	painCave.severity = OPENMD_ERROR;
154	tim	544	painCave.isFatal = 1;
155	gezelter	1039	simError();
156			}
157			batchMode = true;
158			} else{
159			sprintf( painCave.errMsg,
160			"either --sele1, --sele2, --sele3 are specified,"
161			" or --molname, --begin, --end are specified\n");
162	gezelter	1390	painCave.severity = OPENMD_ERROR;
163	gezelter	1039	painCave.isFatal = 1;
164			simError();
165	tim	544
166			}
167			}
168
169	gezelter	507	//parse md file and set up the system
170			SimCreator creator;
171	gezelter	1051	std::cout << "dumpFile = " << dumpFileName << "\n";
172	gezelter	1026	SimInfo* info = creator.createSim(dumpFileName);
173	tim	311
174	tim	963	RealType maxLen;
175	gezelter	507	if (args_info.length_given) {
176			maxLen = args_info.length_arg;
177			} else {
178			Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
179			maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;
180			}
181
182	tim	543	StaticAnalyser* analyser;
183	gezelter	507	if (args_info.gofr_given){
184	gezelter	1041	analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
185			args_info.nbins_arg);
186	xsun	1213	} else if (args_info.gofz_given) {
187	gpuliti	1267	analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
188	gezelter	1222	args_info.nbins_arg);
189	gezelter	507	} else if (args_info.r_theta_given) {
190	gezelter	1041	analyser = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
191			args_info.nbins_arg, args_info.nanglebins_arg);
192	gezelter	507	} else if (args_info.r_omega_given) {
193	gezelter	1041	analyser = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
194			args_info.nbins_arg, args_info.nanglebins_arg);
195	gezelter	507	} else if (args_info.theta_omega_given) {
196	gezelter	1041	analyser = new GofAngle2(info, dumpFileName, sele1, sele2,
197			args_info.nanglebins_arg);
198	gezelter	507	} else if (args_info.gxyz_given) {
199			if (args_info.refsele_given) {
200	gezelter	1041	analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
201			maxLen, args_info.nbins_arg);
202	tim	311	} else {
203	gezelter	507	sprintf( painCave.errMsg,
204	tim	369	"--refsele must set when --gxyz is used");
205	gezelter	1390	painCave.severity = OPENMD_ERROR;
206	gezelter	507	painCave.isFatal = 1;
207			simError();
208	tim	311	}
209	tim	543	} else if (args_info.p2_given) {
210	gezelter	1039	analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2);
211			} else if (args_info.rp2_given){
212			analyser = new RippleOP(info, dumpFileName, sele1, sele2);
213			} else if (args_info.bo_given){
214	gezelter	1052	if (args_info.rcut_given) {
215	gezelter	1039	analyser = new BondOrderParameter(info, dumpFileName, sele1,
216			args_info.rcut_arg,
217	gezelter	1041	args_info.nbins_arg);
218	gezelter	1039	} else {
219			sprintf( painCave.errMsg,
220	gezelter	1052	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
221	gezelter	1390	painCave.severity = OPENMD_ERROR;
222	gezelter	1039	painCave.isFatal = 1;
223			simError();
224			}
225	chuckv	1128	} else if (args_info.bor_given){
226			if (args_info.rcut_given) {
227			analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
228			args_info.nbins_arg, maxLen);
229			} else {
230			sprintf( painCave.errMsg,
231			"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
232	gezelter	1390	painCave.severity = OPENMD_ERROR;
233	chuckv	1128	painCave.isFatal = 1;
234			simError();
235			}
236	chuckv	1180	} else if (args_info.bad_given){
237			if (args_info.rcut_given) {
238			analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
239			args_info.nbins_arg);
240			} else {
241			sprintf( painCave.errMsg,
242			"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
243	gezelter	1390	painCave.severity = OPENMD_ERROR;
244	chuckv	1180	painCave.isFatal = 1;
245			simError();
246			}
247	gezelter	1039	} else if (args_info.scd_given) {
248			if (batchMode) {
249			analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
250			args_info.begin_arg, args_info.end_arg);
251			} else{
252			std::string sele3 = args_info.sele3_arg;
253			analyser = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
254			}
255	tim	545	}else if (args_info.density_given) {
256	gpuliti	1267	analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
257	gezelter	1041	args_info.nbins_arg);
258	tim	840	} else if (args_info.slab_density_given) {
259	gpuliti	1267	analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
260	gezelter	957	#if defined(HAVE_FFTW_H) \|\| defined(HAVE_DFFTW_H) \|\| defined(HAVE_FFTW3_H)
261	xsun	955	}else if (args_info.hxy_given) {
262	gezelter	1041	analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
263			args_info.nbins_y_arg, args_info.nbins_arg);
264	gezelter	956	#endif
265	chuckv	1091	}else if (args_info.rho_r_given) {
266			if (args_info.radius_given){
267			analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
268			}else{
269			sprintf( painCave.errMsg,
270			"A particle radius (radius) must be specified when calculating Rho(r)");
271	gezelter	1390	painCave.severity = OPENMD_ERROR;
272	chuckv	1091	painCave.isFatal = 1;
273			simError();
274			}
275	chuckv	1180	}else if (args_info.hullvol_given) {
276			analyser = new NanoVolume(info, dumpFileName, sele1);
277	gezelter	507	}
278	gezelter	1039
279	gezelter	507	if (args_info.output_given) {
280	tim	543	analyser->setOutputName(args_info.output_arg);
281	gezelter	507	}
282			if (args_info.step_given) {
283	tim	543	analyser->setStep(args_info.step_arg);
284	gezelter	507	}
285	tim	311
286	tim	543	analyser->process();
287	tim	311
288	tim	543	delete analyser;
289	gezelter	507	delete info;
290	tim	310
291	gezelter	507	return 0;
292	tim	310	}
293