applications/dynamicProps/DynamicProps.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include <iostream>
#include <fstream>
#include <string>

#include "brains/SimCreator.hpp"
#include "brains/SimInfo.hpp"
#include "utils/StringUtils.hpp"
#include "utils/simError.h"

#include "applications/dynamicProps/DynamicPropsCmd.h"
#include "applications/dynamicProps/SelectionCorrFunc.hpp"
#include "applications/dynamicProps/DipoleCorrFunc.hpp"
#include "applications/dynamicProps/RCorrFunc.hpp"
#include "applications/dynamicProps/VCorrFunc.hpp"
#include "applications/dynamicProps/LegendreCorrFunc.hpp"
#include "applications/dynamicProps/LegendreCorrFuncZ.hpp"
#include "applications/dynamicProps/RadialRCorrFunc.hpp"
#include "applications/dynamicProps/ThetaCorrFunc.hpp"
#include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
#include "applications/dynamicProps/EnergyCorrFunc.hpp"
#include "applications/dynamicProps/StressCorrFunc.hpp"
#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
#include "applications/dynamicProps/MomentumCorrFunc.hpp"
#include "applications/dynamicProps/cOHz.hpp"
#include "applications/dynamicProps/BondCorrFunc.hpp"
#include "applications/dynamicProps/FreqFlucCorrFunc.hpp"

using namespace OpenMD;

int main(int argc, char* argv[]){
  
  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 sele1;
  std::string sele2;
  
  // 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 the first selection
  
  if (args_info.sele2_given) {
    sele2 = args_info.sele2_arg;
  } else {
    char* sele2Env = getenv("SELECTION2");
    if (sele2Env) {
      sele2 = sele2Env;            
    } else { 
      //If sele2 is not specified, then the default behavior
      //should be what is already intended for sele1
      sele2 = sele1;
    }
  }

  // use the memory string to figure out how much memory we can use:
  char *end;
  long long int memSize = memparse(args_info.memory_arg, &end);
  sprintf( painCave.errMsg,
           "Amount of memory being used: %llu bytes\n", memSize);
  painCave.severity = OPENMD_INFO;
  painCave.isFatal = 0;
  simError();     

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

  TimeCorrFunc* corrFunc;
  if(args_info.sdcorr_given){
    corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.selecorr_given){
    corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.dcorr_given){
    corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.rcorr_given) {
    corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.r_rcorr_given) {
    corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.thetacorr_given) {
    corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.drcorr_given) {
    corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.vcorr_given) {
    corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize); 
  } else if (args_info.vcorrZ_given) {
    corrFunc = new VCorrFuncZ(info, dumpFileName, sele1, sele2, memSize); 
  } else if (args_info.vcorrR_given) {
    corrFunc = new VCorrFuncR(info, dumpFileName, sele1, sele2, memSize); 
  } else if (args_info.bondcorr_given) {
    corrFunc = new BondCorrFunc(info, dumpFileName, sele1, memSize); 
  } else if (args_info.helfandEcorr_given){
    corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.stresscorr_given){
    corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.momentum_given){
    corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.freqfluccorr_given){
    corrFunc = new FreqFlucCorrFunc(info, dumpFileName, sele1, sele2, memSize);
  } else if (args_info.lcorr_given) {
    int order;
    if (args_info.order_given)
        order = args_info.order_arg;
    else {
      sprintf( painCave.errMsg,
               "--order must be set if --lcorr is set\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
        
    corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize); 
  } else if (args_info.lcorrZ_given) {
    int order;
    if (args_info.order_given)
        order = args_info.order_arg;
    else {
      sprintf( painCave.errMsg,
               "--order must be set if --lcorrZ is set\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
        
    corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); 

  } else if (args_info.cohZ_given) {
    int order;
    if (args_info.order_given)
        order = args_info.order_arg;
    else {
      sprintf( painCave.errMsg,
               "--order must be set if --cohZ is set\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
        
    corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); 

  }


  if (args_info.output_given) {
    corrFunc->setOutputName(args_info.output_arg);
  }


  corrFunc->doCorrelate();

  delete corrFunc;    
  delete info;

  return 0;   
}


Revision:	2024
Committed:	Thu Oct 16 19:13:51 2014 UTC (10 years, 6 months ago) by gezelter
File size:	8165 byte(s)
Log Message:	Added Radial and Z-projected velocity autocorrelation functions Started to add SequentialProps program Mucking about with angular restraint potentials
#	User	Rev	Content
1	gezelter	507	/*
2	tim	321	* 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	321	* 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	321	* 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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	321	*/
42
43			#include <iostream>
44			#include <fstream>
45			#include <string>
46
47			#include "brains/SimCreator.hpp"
48			#include "brains/SimInfo.hpp"
49	gezelter	1596	#include "utils/StringUtils.hpp"
50	tim	321	#include "utils/simError.h"
51
52			#include "applications/dynamicProps/DynamicPropsCmd.h"
53	gezelter	1811	#include "applications/dynamicProps/SelectionCorrFunc.hpp"
54	tim	324	#include "applications/dynamicProps/DipoleCorrFunc.hpp"
55	tim	321	#include "applications/dynamicProps/RCorrFunc.hpp"
56			#include "applications/dynamicProps/VCorrFunc.hpp"
57	tim	876	#include "applications/dynamicProps/LegendreCorrFunc.hpp"
58	gezelter	1915	#include "applications/dynamicProps/LegendreCorrFuncZ.hpp"
59	chuckv	1098	#include "applications/dynamicProps/RadialRCorrFunc.hpp"
60	chuckv	1112	#include "applications/dynamicProps/ThetaCorrFunc.hpp"
61	xsun	1183	#include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
62	chuckv	1245	#include "applications/dynamicProps/EnergyCorrFunc.hpp"
63	chuckv	1565	#include "applications/dynamicProps/StressCorrFunc.hpp"
64	jmichalk	1604	#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
65	gezelter	1615	#include "applications/dynamicProps/MomentumCorrFunc.hpp"
66	gezelter	1934	#include "applications/dynamicProps/cOHz.hpp"
67	gezelter	1953	#include "applications/dynamicProps/BondCorrFunc.hpp"
68	gezelter	2003	#include "applications/dynamicProps/FreqFlucCorrFunc.hpp"
69	tim	321
70	gezelter	1390	using namespace OpenMD;
71	tim	321
72			int main(int argc, char* argv[]){
73
74	gezelter	507	gengetopt_args_info args_info;
75	tim	321
76	gezelter	507	//parse the command line option
77			if (cmdline_parser (argc, argv, &args_info) != 0) {
78			exit(1) ;
79			}
80	tim	321
81	gezelter	507	//get the dumpfile name and meta-data file name
82			std::string dumpFileName = args_info.input_arg;
83	tim	321
84	gezelter	507	std::string sele1;
85			std::string sele2;
86	gezelter	1937
87			// check the first selection argument, or set it to the environment
88			// variable, or failing that, set it to "select all"
89
90	gezelter	507	if (args_info.sele1_given) {
91			sele1 = args_info.sele1_arg;
92	gezelter	1937	} else {
93	gezelter	1390	char* sele1Env= getenv("SELECTION1");
94	gezelter	507	if (sele1Env) {
95			sele1 = sele1Env;
96	gezelter	1937	} else {
97			sele1 = "select all";
98	tim	321	}
99	gezelter	507	}
100	gezelter	1937
101			// check the second selection argument, or set it to the environment
102			// variable, or failing that, set it to the first selection
103
104	gezelter	507	if (args_info.sele2_given) {
105			sele2 = args_info.sele2_arg;
106	gezelter	1811	} else {
107	gezelter	1390	char* sele2Env = getenv("SELECTION2");
108	gezelter	507	if (sele2Env) {
109			sele2 = sele2Env;
110	gezelter	1937	} else {
111			//If sele2 is not specified, then the default behavior
112			//should be what is already intended for sele1
113	gezelter	507	sele2 = sele1;
114	tim	321	}
115	gezelter	507	}
116	tim	321
117	gezelter	1596	// use the memory string to figure out how much memory we can use:
118			char *end;
119			long long int memSize = memparse(args_info.memory_arg, &end);
120			sprintf( painCave.errMsg,
121			"Amount of memory being used: %llu bytes\n", memSize);
122			painCave.severity = OPENMD_INFO;
123			painCave.isFatal = 0;
124	gezelter	1782	simError();
125
126	gezelter	507	//parse md file and set up the system
127			SimCreator creator;
128	gezelter	1026	SimInfo* info = creator.createSim(dumpFileName, false);
129	tim	321
130	gezelter	507	TimeCorrFunc* corrFunc;
131	jmichalk	1604	if(args_info.sdcorr_given){
132			corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
133	gezelter	1811	} else if (args_info.selecorr_given){
134			corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize);
135	jmichalk	1604	} else if (args_info.dcorr_given){
136	gezelter	1596	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
137	gezelter	507	} else if (args_info.rcorr_given) {
138	gezelter	1596	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
139	chuckv	1098	} else if (args_info.r_rcorr_given) {
140	gezelter	1596	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
141	chuckv	1112	} else if (args_info.thetacorr_given) {
142	gezelter	1596	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
143	xsun	1183	} else if (args_info.drcorr_given) {
144	gezelter	1596	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
145	chuckv	1245	} else if (args_info.vcorr_given) {
146	gezelter	1596	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
147	gezelter	2024	} else if (args_info.vcorrZ_given) {
148			corrFunc = new VCorrFuncZ(info, dumpFileName, sele1, sele2, memSize);
149			} else if (args_info.vcorrR_given) {
150			corrFunc = new VCorrFuncR(info, dumpFileName, sele1, sele2, memSize);
151	gezelter	1953	} else if (args_info.bondcorr_given) {
152			corrFunc = new BondCorrFunc(info, dumpFileName, sele1, memSize);
153	chuckv	1245	} else if (args_info.helfandEcorr_given){
154	gezelter	1596	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
155	chuckv	1566	} else if (args_info.stresscorr_given){
156	gezelter	1596	corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
157	gezelter	1615	} else if (args_info.momentum_given){
158			corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
159	gezelter	2003	} else if (args_info.freqfluccorr_given){
160			corrFunc = new FreqFlucCorrFunc(info, dumpFileName, sele1, sele2, memSize);
161	tim	876	} else if (args_info.lcorr_given) {
162			int order;
163			if (args_info.order_given)
164			order = args_info.order_arg;
165			else {
166			sprintf( painCave.errMsg,
167	gezelter	1915	"--order must be set if --lcorr is set\n");
168	gezelter	1390	painCave.severity = OPENMD_ERROR;
169	tim	876	painCave.isFatal = 1;
170			simError();
171			}
172
173	gezelter	1596	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
174	gezelter	1915	} else if (args_info.lcorrZ_given) {
175			int order;
176			if (args_info.order_given)
177			order = args_info.order_arg;
178			else {
179			sprintf( painCave.errMsg,
180			"--order must be set if --lcorrZ is set\n");
181			painCave.severity = OPENMD_ERROR;
182			painCave.isFatal = 1;
183			simError();
184			}
185
186			corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize);
187
188	gezelter	1934	} else if (args_info.cohZ_given) {
189			int order;
190			if (args_info.order_given)
191			order = args_info.order_arg;
192			else {
193			sprintf( painCave.errMsg,
194			"--order must be set if --cohZ is set\n");
195			painCave.severity = OPENMD_ERROR;
196			painCave.isFatal = 1;
197			simError();
198			}
199
200			corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize);
201
202	gezelter	507	}
203	tim	321
204	gezelter	1934
205	gezelter	507	if (args_info.output_given) {
206			corrFunc->setOutputName(args_info.output_arg);
207			}
208	tim	321
209
210	gezelter	507	corrFunc->doCorrelate();
211	tim	321
212	gezelter	507	delete corrFunc;
213			delete info;
214	tim	321
215	gezelter	507	return 0;
216	tim	321	}
217
218