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root/OpenMD/trunk/src/applications/dynamicProps/DynamicProps.cpp

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (file contents):
Revision 321 by tim, Sun Feb 13 07:25:22 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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 6 | Line 6
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
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
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	+	*
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, 234107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#include <iostream>
44		#include <fstream>
45		#include <string>
46
46	–	#include "brains/Register.hpp"
47		#include "brains/SimCreator.hpp"
48		#include "brains/SimInfo.hpp"
49	+	#include "utils/StringUtils.hpp"
50		#include "utils/simError.h"
51
52		#include "applications/dynamicProps/DynamicPropsCmd.h"
53	<	#include "applications/dynamicProps/DCorrFunc.hpp"
53	>	#include "applications/dynamicProps/SelectionCorrFunc.hpp"
54	>	#include "applications/dynamicProps/DipoleCorrFunc.hpp"
55		#include "applications/dynamicProps/RCorrFunc.hpp"
56		#include "applications/dynamicProps/VCorrFunc.hpp"
57	+	#include "applications/dynamicProps/LegendreCorrFunc.hpp"
58	+	#include "applications/dynamicProps/RadialRCorrFunc.hpp"
59	+	#include "applications/dynamicProps/ThetaCorrFunc.hpp"
60	+	#include "applications/dynamicProps/DirectionalRCorrFunc.hpp"
61	+	#include "applications/dynamicProps/EnergyCorrFunc.hpp"
62	+	#include "applications/dynamicProps/StressCorrFunc.hpp"
63	+	#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp"
64	+	#include "applications/dynamicProps/MomentumCorrFunc.hpp"
65
66	<	using namespace oopse;
66	>	using namespace OpenMD;
67
68		int main(int argc, char* argv[]){
69
70	<	//register force fields
61	<	registerForceFields();
70	>	gengetopt_args_info args_info;
71
72	<	gengetopt_args_info args_info;
72	>	//parse the command line option
73	>	if (cmdline_parser (argc, argv, &args_info) != 0) {
74	>	exit(1) ;
75	>	}
76
65	–	//parse the command line option
66	–	if (cmdline_parser (argc, argv, &args_info) != 0) {
67	–	exit(1) ;
68	–	}
77
78	<
79	<	//get the dumpfile name and meta-data file name
72	<	std::string dumpFileName = args_info.input_arg;
73	<
74	<	std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
75	<
78	>	//get the dumpfile name and meta-data file name
79	>	std::string dumpFileName = args_info.input_arg;
80
81	<	std::string sele1;
82	<	std::string sele2;
81	>	std::string sele1;
82	>	std::string sele2;
83
84	<	if (args_info.sele1_given) {
85	<	sele1 = args_info.sele1_arg;
84	>	if (args_info.sele1_given) {
85	>	sele1 = args_info.sele1_arg;
86	>	}else {
87	>	char*  sele1Env= getenv("SELECTION1");
88	>	if (sele1Env) {
89	>	sele1 = sele1Env;
90		}else {
91	<	char*  sele1Env= getenv("OOPSE_SELE1");
92	<	if (sele1Env) {
93	<	sele1 = sele1Env;
94	<	}else {
95	<	sprintf( painCave.errMsg,
88	<	"neither --sele1 option nor $OOPSE_SELE1 is set");
89	<	painCave.severity = OOPSE_ERROR;
90	<	painCave.isFatal = 1;
91	<	simError();
92	<	}
91	>	sprintf( painCave.errMsg,
92	>	"neither --sele1 option nor $SELECTION1 is set");
93	>	painCave.severity = OPENMD_ERROR;
94	>	painCave.isFatal = 1;
95	>	simError();
96		}
97	+	}
98
99	<	if (args_info.sele2_given) {
100	<	sele2 = args_info.sele2_arg;
101	<	}else {
102	<	char* sele2Env = getenv("OOPSE_SELE2");
103	<	if (sele2Env) {
104	<	sele2 = sele2Env;
105	<	} else {
106	<	sele2 = sele1;
103	<	}
99	>	if (args_info.sele2_given) {
100	>	sele2 = args_info.sele2_arg;
101	>	} else {
102	>	char* sele2Env = getenv("SELECTION2");
103	>	if (sele2Env) {
104	>	sele2 = sele2Env;
105	>	} else {
106	>	sele2 = sele1;
107		}
108	+	}
109
110	<	//parse md file and set up the system
111	<	SimCreator creator;
112	<	SimInfo* info = creator.createSim(mdFileName, false);
110	>	// use the memory string to figure out how much memory we can use:
111	>	char *end;
112	>	long long int memSize = memparse(args_info.memory_arg, &end);
113	>	sprintf( painCave.errMsg,
114	>	"Amount of memory being used: %llu bytes\n", memSize);
115	>	painCave.severity = OPENMD_INFO;
116	>	painCave.isFatal = 0;
117	>	simError();
118
119	+	//parse md file and set up the system
120	+	SimCreator creator;
121	+	SimInfo* info = creator.createSim(dumpFileName, false);
122
123	<	CorrelationFunction* corrFunc;
124	<	if (args_info.dcorr_given){
125	<	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2);
126	<	} else if (args_info.rcorr_given) {
127	<	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2);
123	>	TimeCorrFunc* corrFunc;
124	>	if(args_info.sdcorr_given){
125	>	corrFunc = new SystemDipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
126	>	} else if (args_info.selecorr_given){
127	>	corrFunc = new SelectionCorrFunc(info, dumpFileName, sele1, sele2, memSize);
128	>	} else if (args_info.dcorr_given){
129	>	corrFunc = new DipoleCorrFunc(info, dumpFileName, sele1, sele2, memSize);
130	>	} else if (args_info.rcorr_given) {
131	>	corrFunc = new RCorrFunc(info, dumpFileName, sele1, sele2, memSize);
132	>	} else if (args_info.r_rcorr_given) {
133	>	corrFunc = new RadialRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
134	>	} else if (args_info.thetacorr_given) {
135	>	corrFunc = new ThetaCorrFunc(info, dumpFileName, sele1, sele2, memSize);
136	>	} else if (args_info.drcorr_given) {
137	>	corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize);
138	>	} else if (args_info.vcorr_given) {
139	>	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize);
140	>	} else if (args_info.helfandEcorr_given){
141	>	corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize);
142	>	} else if (args_info.stresscorr_given){
143	>	corrFunc = new StressCorrFunc(info, dumpFileName, sele1, sele2, memSize);
144	>	} else if (args_info.momentum_given){
145	>	corrFunc = new MomentumCorrFunc(info, dumpFileName, sele1, sele2, memSize);
146	>	} else if (args_info.lcorr_given) {
147	>	int order;
148	>	if (args_info.order_given)
149	>	order = args_info.order_arg;
150	>	else {
151	>	sprintf( painCave.errMsg,
152	>	"--order must be set if --lcoor is set\n");
153	>	painCave.severity = OPENMD_ERROR;
154	>	painCave.isFatal = 1;
155	>	simError();
156		}
157	<	else if (args_info.vcorr_given) {
158	<	corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2);
159	<	}
157	>
158	>	corrFunc = new LegendreCorrFunc(info, dumpFileName, sele1, sele2, order, memSize);
159	>	}
160
161	<	if (args_info.output_given) {
162	<	corrFunc->setOutputName(args_info.output_arg);
163	<	}
161	>	if (args_info.output_given) {
162	>	corrFunc->setOutputName(args_info.output_arg);
163	>	}
164
165
166	<	corrFunc->doCorrelate();
166	>	corrFunc->doCorrelate();
167
168	<	delete corrFunc;
169	<	delete info;
168	>	delete corrFunc;
169	>	delete info;
170
171	<	return 0;
171	>	return 0;
172		}
173
174

Comparing trunk/src/applications/dynamicProps/DynamicProps.cpp (property svn:keywords):
Revision 321 by tim, Sun Feb 13 07:25:22 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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