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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#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/GofR.hpp"
#include "applications/staticProps/GofRAngle.hpp"
#include "applications/staticProps/GofAngle2.hpp"
#include "applications/staticProps/GofXyz.hpp"

using namespace oopse;

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 and meta-data file name
  std::string dumpFileName = args_info.input_arg;

  std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";

    
  std::string sele1;
  std::string sele2;

  if (args_info.sele1_given) {
    sele1 = args_info.sele1_arg;
  }else {
    char*  sele1Env= getenv("OOPSE_SELE1");
    if (sele1Env) {
      sele1 = sele1Env;
    }else {
      sprintf( painCave.errMsg,
               "neither --sele1 option nor $OOPSE_SELE1 is set");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();
    }
  }
    
  if (args_info.sele2_given) {
    sele2 = args_info.sele2_arg;
  }else {
    char* sele2Env = getenv("OOPSE_SELE2");
    if (sele2Env) {
      sele2 = sele2Env;            
    } else {
      sprintf( painCave.errMsg,
               "neither --sele2 option nor $OOPSE_SELE2 is set");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();        
    }
  }

  //parse md file and set up the system
  SimCreator creator;
  SimInfo* info = creator.createSim(mdFileName);

  double 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;        
  }    

  RadialDistrFunc* rdf;
  if (args_info.gofr_given){
    rdf= new GofR(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg);        
  } else if (args_info.r_theta_given) {
    rdf  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
  } else if (args_info.r_omega_given) {
    rdf  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg, args_info.nanglebins_arg);
  } else if (args_info.theta_omega_given) {
    rdf  = new GofAngle2(info, dumpFileName, sele1, sele2, args_info.nanglebins_arg);
  } else if (args_info.gxyz_given) {
    if (args_info.refsele_given) {
      rdf= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg, maxLen, args_info.nrbins_arg);        
    } else {
      sprintf( painCave.errMsg,
               "--refsele must set when --gxyz is used");
      painCave.severity = OOPSE_ERROR;
      painCave.isFatal = 1;
      simError();  
    }
  }
    
  if (args_info.output_given) {
    rdf->setOutputName(args_info.output_arg);
  }
  if (args_info.step_given) {
    rdf->setStep(args_info.step_arg);
  }

  rdf->process();

  delete rdf;    
  delete info;

  return 0;   
}

Revision:	507
Committed:	Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
File size:	5366 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	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			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
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			#include "applications/staticProps/GofR.hpp"
54			#include "applications/staticProps/GofRAngle.hpp"
55			#include "applications/staticProps/GofAngle2.hpp"
56			#include "applications/staticProps/GofXyz.hpp"
57
58	tim	310	using namespace oopse;
59
60			int main(int argc, char* argv[]){
61
62	gezelter	507	//register force fields
63			registerForceFields();
64	tim	310
65	gezelter	507	gengetopt_args_info args_info;
66	tim	310
67	gezelter	507	//parse the command line option
68			if (cmdline_parser (argc, argv, &args_info) != 0) {
69			exit(1) ;
70			}
71	tim	310
72
73	gezelter	507	//get the dumpfile name and meta-data file name
74			std::string dumpFileName = args_info.input_arg;
75	tim	310
76	gezelter	507	std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
77	tim	310
78
79	gezelter	507	std::string sele1;
80			std::string sele2;
81	tim	310
82	gezelter	507	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	tim	310	}else {
89	gezelter	507	sprintf( painCave.errMsg,
90	tim	311	"neither --sele1 option nor $OOPSE_SELE1 is set");
91	gezelter	507	painCave.severity = OOPSE_ERROR;
92			painCave.isFatal = 1;
93			simError();
94	tim	310	}
95	gezelter	507	}
96	tim	311
97	gezelter	507	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	tim	311	"neither --sele2 option nor $OOPSE_SELE2 is set");
106	gezelter	507	painCave.severity = OOPSE_ERROR;
107			painCave.isFatal = 1;
108			simError();
109	tim	311	}
110	gezelter	507	}
111	tim	310
112	gezelter	507	//parse md file and set up the system
113			SimCreator creator;
114			SimInfo* info = creator.createSim(mdFileName);
115	tim	311
116	gezelter	507	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	tim	311	} else {
137	gezelter	507	sprintf( painCave.errMsg,
138	tim	369	"--refsele must set when --gxyz is used");
139	gezelter	507	painCave.severity = OOPSE_ERROR;
140			painCave.isFatal = 1;
141			simError();
142	tim	311	}
143	gezelter	507	}
144	tim	310
145	gezelter	507	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	tim	311
152	gezelter	507	rdf->process();
153	tim	311
154	gezelter	507	delete rdf;
155			delete info;
156	tim	310
157	gezelter	507	return 0;
158	tim	310	}
159