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root/OpenMD/trunk/src/applications/staticProps/StaticProps.cpp

Comparing trunk/src/applications/staticProps/StaticProps.cpp (file contents):
Revision 326 by tim, Sun Feb 13 20:05:42 2005 UTC vs.
Revision 1998 by gezelter, Fri May 30 19:48:35 2014 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 "io/DumpReader.hpp"
50		#include "utils/simError.h"
51
52		#include "applications/staticProps/StaticPropsCmd.h"
53	+	#include "applications/staticProps/StaticAnalyser.hpp"
54		#include "applications/staticProps/GofR.hpp"
55	+	#include "applications/staticProps/GofZ.hpp"
56	+	#include "applications/staticProps/GofRZ.hpp"
57		#include "applications/staticProps/GofRAngle.hpp"
58		#include "applications/staticProps/GofAngle2.hpp"
59		#include "applications/staticProps/GofXyz.hpp"
60	+	#include "applications/staticProps/TwoDGofR.hpp"
61	+	#include "applications/staticProps/P2OrderParameter.hpp"
62	+	#include "applications/staticProps/BondOrderParameter.hpp"
63	+	#include "applications/staticProps/BOPofR.hpp"
64	+	#include "applications/staticProps/RippleOP.hpp"
65	+	#include "applications/staticProps/SCDOrderParameter.hpp"
66	+	#include "applications/staticProps/DensityPlot.hpp"
67	+	#include "applications/staticProps/ObjectCount.hpp"
68	+	#include "applications/staticProps/RhoZ.hpp"
69	+	#include "applications/staticProps/pAngle.hpp"
70	+	#include "applications/staticProps/BondAngleDistribution.hpp"
71	+	#include "applications/staticProps/NanoVolume.hpp"
72	+	#include "applications/staticProps/NanoLength.hpp"
73	+	#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
74	+	#include "applications/staticProps/Hxy.hpp"
75	+	#endif
76	+	#include "applications/staticProps/RhoR.hpp"
77	+	#include "applications/staticProps/AngleR.hpp"
78	+	#include "applications/staticProps/TetrahedralityParam.hpp"
79	+	#include "applications/staticProps/TetrahedralityParamZ.hpp"
80	+	#include "applications/staticProps/RNEMDStats.hpp"
81	+	#include "applications/staticProps/NitrileFrequencyMap.hpp"
82	+	#include "applications/staticProps/MultipoleSum.hpp"
83
84	<	using namespace oopse;
84	>	using namespace OpenMD;
85
86		int main(int argc, char* argv[]){
87
88	<	//register force fields
89	<	registerForceFields();
90	<
91	<	gengetopt_args_info args_info;
92	<
93	<	//parse the command line option
94	<	if (cmdline_parser (argc, argv, &args_info) != 0) {
95	<	exit(1) ;
96	<	}
97	<
98	<
99	<	//get the dumpfile name and meta-data file name
100	<	std::string dumpFileName = args_info.input_arg;
101	<
102	<	std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md";
103	<
104	<
105	<	std::string sele1;
106	<	std::string sele2;
107	<
108	<	if (args_info.sele1_given) {
109	<	sele1 = args_info.sele1_arg;
84	<	}else {
85	<	char*  sele1Env= getenv("OOPSE_SELE1");
86	<	if (sele1Env) {
87	<	sele1 = sele1Env;
88	<	}else {
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	<	}
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,
105	<	"neither --sele2 option nor $OOPSE_SELE2 is set");
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, false);
115	<
116	<	double maxLen;
117	<	if (args_info.length_given) {
118	<	maxLen = args_info.length_arg;
88	>
89	>	gengetopt_args_info args_info;
90	>
91	>	//parse the command line option
92	>	if (cmdline_parser (argc, argv, &args_info) != 0) {
93	>	exit(1) ;
94	>	}
95	>
96	>	//get the dumpfile name
97	>	std::string dumpFileName = args_info.input_arg;
98	>	std::string sele1;
99	>	std::string sele2;
100	>
101	>	// check the first selection argument, or set it to the environment
102	>	// variable, or failing that, set it to "select all"
103	>
104	>	if (args_info.sele1_given) {
105	>	sele1 = args_info.sele1_arg;
106	>	} else {
107	>	char*  sele1Env= getenv("SELECTION1");
108	>	if (sele1Env) {
109	>	sele1 = sele1Env;
110		} else {
111	<	double rcut;
121	<	double rsw;
122	<	info->getCutoff(rcut, rsw);
123	<	maxLen = rcut + rsw;
111	>	sele1 = "select all";
112		}
113	<
114	<
115	<	RadialDistrFunc* rdf;
116	<	if (args_info.gofr_given){
117	<	GofR* r = new GofR(info, dumpFileName, sele1, sele2);
118	<
119	<	r->setNRBins(args_info.nrbins_arg);
120	<	r->setLength(maxLen);
121	<
122	<	rdf = r;
123	<	} else if (args_info.r_theta_given) {
124	<	GofRTheta* rTheta = new GofRTheta(info, dumpFileName, sele1, sele2);
125	<
126	<	rTheta->setNRBins(args_info.nrbins_arg);
127	<	rTheta->setLength(maxLen);
140	<	rTheta->setNAngleBins(args_info.nanglebins_arg);
141	<
142	<
143	<	rdf = rTheta;
113	>	}
114	>
115	>	// check the second selection argument, or set it to the environment
116	>	// variable, or failing that, set it to the first selection
117	>
118	>	if (args_info.sele2_given) {
119	>	sele2 = args_info.sele2_arg;
120	>	} else {
121	>	char* sele2Env = getenv("SELECTION2");
122	>	if (sele2Env) {
123	>	sele2 = sele2Env;
124	>	} else {
125	>	//If sele2 is not specified, then the default behavior
126	>	//should be what is already intended for sele1
127	>	sele2 = sele1;
128		}
129	<	else if (args_info.r_omega_given) {
146	<	GofROmega* rOmega = new GofROmega(info, dumpFileName, sele1, sele2);
129	>	}
130
131	<
132	<	rOmega->setNRBins(args_info.nrbins_arg);
133	<	rOmega->setLength(maxLen);
134	<	rOmega->setNAngleBins(args_info.nanglebins_arg);
135	<
136	<	rdf = rOmega;
137	<	} else if (args_info.theta_omega_given) {
138	<	GofAngle2* rAngle2 = new GofAngle2(info, dumpFileName, sele1, sele2);
139	<	rAngle2->setNAngleBins(args_info.nanglebins_arg);
140	<
141	<	rdf = rAngle2;
142	<	} else if (args_info.xyz_given) {
143	<
144	<	GofXyz* xyz = new GofXyz(info, dumpFileName, sele1, sele2);
145	<
146	<	xyz->setNRBins(args_info.nrbins_arg);
147	<	xyz->setLength(maxLen);
148	<
149	<
150	<	rdf = xyz;
131	>	bool batchMode;
132	>	if (args_info.scd_given){
133	>	if (args_info.sele1_given &&
134	>	args_info.sele2_given && args_info.sele3_given) {
135	>	batchMode = false;
136	>	} else if (args_info.molname_given &&
137	>	args_info.begin_given && args_info.end_given) {
138	>	if (args_info.begin_arg < 0 ||
139	>	args_info.end_arg < 0 || args_info.begin_arg > args_info.end_arg-2) {
140	>	sprintf( painCave.errMsg,
141	>	"below conditions are not satisfied:\n"
142	>	"0 <= begin && 0<= end && begin <= end-2\n");
143	>	painCave.severity = OPENMD_ERROR;
144	>	painCave.isFatal = 1;
145	>	simError();
146	>	}
147	>	batchMode = true;
148	>	} else{
149	>	sprintf( painCave.errMsg,
150	>	"either --sele1, --sele2, --sele3 are specified,"
151	>	" or --molname, --begin, --end are specified\n");
152	>	painCave.severity = OPENMD_ERROR;
153	>	painCave.isFatal = 1;
154	>	simError();
155		}
156	<
156	>	}
157	>
158	>	//parse md file and set up the system
159	>	SimCreator creator;
160	>	SimInfo* info = creator.createSim(dumpFileName);
161
162	<	if (args_info.output_given) {
163	<	rdf->setOutputName(args_info.output_arg);
162	>	RealType maxLen;
163	>	RealType zmaxLen;
164	>	if (args_info.length_given) {
165	>	maxLen = args_info.length_arg;
166	>	if (args_info.zlength_given){
167	>	zmaxLen = args_info.zlength_arg;
168		}
169	<
170	<	if (args_info.step_given) {
171	<	rdf->setStep(args_info.step_arg);
169	>	} else {
170	>	Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
171	>	maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;
172	>	zmaxLen = hmat(2,2);
173	>	}
174	>
175	>	StaticAnalyser* analyser;
176	>	if (args_info.gofr_given){
177	>	analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
178	>	args_info.nbins_arg);
179	>	} else if (args_info.gofz_given) {
180	>	analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
181	>	args_info.nbins_arg);
182	>	} else if (args_info.r_z_given) {
183	>	analyser  = new GofRZ(info, dumpFileName, sele1, sele2, maxLen, zmaxLen,
184	>	args_info.nbins_arg, args_info.nbins_z_arg);
185	>	} else if (args_info.r_theta_given) {
186	>	analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
187	>	args_info.nbins_arg, args_info.nanglebins_arg);
188	>	} else if (args_info.r_omega_given) {
189	>	analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
190	>	args_info.nbins_arg, args_info.nanglebins_arg);
191	>	} else if (args_info.theta_omega_given) {
192	>	analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
193	>	args_info.nanglebins_arg);
194	>	} else if (args_info.gxyz_given) {
195	>	if (args_info.refsele_given) {
196	>	analyser= new GofXyz(info, dumpFileName, sele1, sele2,
197	>	args_info.refsele_arg, maxLen, args_info.nbins_arg);
198	>	} else {
199	>	sprintf( painCave.errMsg,
200	>	"--refsele must set when --gxyz is used");
201	>	painCave.severity = OPENMD_ERROR;
202	>	painCave.isFatal = 1;
203	>	simError();
204		}
205	<
206	<	rdf->process();
207	<
208	<	delete rdf;
209	<	delete info;
210	<
211	<	return 0;
205	>	} else if (args_info.twodgofr_given){
206	>	if (args_info.dz_given) {
207	>	analyser= new TwoDGofR(info, dumpFileName, sele1, sele2, maxLen,
208	>	args_info.dz_arg, args_info.nbins_arg);
209	>	} else {
210	>	sprintf( painCave.errMsg,
211	>	"A slab width (dz) must be specified when calculating TwoDGofR");
212	>	painCave.severity = OPENMD_ERROR;
213	>	painCave.isFatal = 1;
214	>	simError();
215	>	}
216	>	} else if (args_info.p2_given) {
217	>	if (args_info.sele1_given) {
218	>	if (args_info.sele2_given)
219	>	analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
220	>	else
221	>	if (args_info.seleoffset_given)
222	>	analyser  = new P2OrderParameter(info, dumpFileName, sele1,
223	>	args_info.seleoffset_arg);
224	>	else
225	>	analyser  = new P2OrderParameter(info, dumpFileName, sele1);
226	>	} else {
227	>	sprintf( painCave.errMsg,
228	>	"At least one selection script (--sele1) must be specified when calculating P2 order parameters");
229	>	painCave.severity = OPENMD_ERROR;
230	>	painCave.isFatal = 1;
231	>	simError();
232	>	}
233	>	} else if (args_info.rp2_given){
234	>	analyser = new RippleOP(info, dumpFileName, sele1, sele2);
235	>	} else if (args_info.bo_given){
236	>	if (args_info.rcut_given) {
237	>	analyser = new BondOrderParameter(info, dumpFileName, sele1,
238	>	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 Order Parameters");
243	>	painCave.severity = OPENMD_ERROR;
244	>	painCave.isFatal = 1;
245	>	simError();
246	>	}
247	>	} else if (args_info.multipole_given){
248	>	if (args_info.rcut_given) {
249	>	analyser = new MultipoleSum(info, dumpFileName, sele1,
250	>	args_info.rcut_arg);
251	>	} else {
252	>	sprintf( painCave.errMsg,
253	>	"A cutoff radius (rcut) must be specified when calculating Multipole Sums");
254	>	painCave.severity = OPENMD_ERROR;
255	>	painCave.isFatal = 1;
256	>	simError();
257	>	}
258	>
259	>	} else if (args_info.tet_param_given) {
260	>	if (args_info.rcut_given) {
261	>	analyser = new TetrahedralityParam(info, dumpFileName, sele1,
262	>	args_info.rcut_arg,
263	>	args_info.nbins_arg);
264	>	} else {
265	>	sprintf( painCave.errMsg,
266	>	"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
267	>	painCave.severity = OPENMD_ERROR;
268	>	painCave.isFatal = 1;
269	>	simError();
270	>	}
271	>	} else if (args_info.tet_param_z_given) {
272	>	if (args_info.rcut_given) {
273	>	analyser = new TetrahedralityParamZ(info, dumpFileName, sele1, sele2,
274	>	args_info.rcut_arg,
275	>	args_info.nbins_arg);
276	>	} else {
277	>	sprintf( painCave.errMsg,
278	>	"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
279	>	painCave.severity = OPENMD_ERROR;
280	>	painCave.isFatal = 1;
281	>	simError();
282	>	}
283	>	} else if (args_info.ior_given){
284	>	if (args_info.rcut_given) {
285	>	analyser = new IcosahedralOfR(info, dumpFileName, sele1,
286	>	args_info.rcut_arg,
287	>	args_info.nbins_arg, maxLen);
288	>	} else {
289	>	sprintf( painCave.errMsg,
290	>	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
291	>	painCave.severity = OPENMD_ERROR;
292	>	painCave.isFatal = 1;
293	>	simError();
294	>	}
295	>	} else if (args_info.for_given){
296	>	if (args_info.rcut_given) {
297	>	analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg,
298	>	args_info.nbins_arg, maxLen);
299	>	} else {
300	>	sprintf( painCave.errMsg,
301	>	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
302	>	painCave.severity = OPENMD_ERROR;
303	>	painCave.isFatal = 1;
304	>	simError();
305	>	}
306	>	} else if (args_info.bad_given){
307	>	if (args_info.rcut_given) {
308	>	analyser = new BondAngleDistribution(info, dumpFileName, sele1,
309	>	args_info.rcut_arg,
310	>	args_info.nbins_arg);
311	>	} else {
312	>	sprintf( painCave.errMsg,
313	>	"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
314	>	painCave.severity = OPENMD_ERROR;
315	>	painCave.isFatal = 1;
316	>	simError();
317	>	}
318	>	} else if (args_info.scd_given) {
319	>	if (batchMode) {
320	>	analyser  = new SCDOrderParameter(info, dumpFileName,
321	>	args_info.molname_arg,
322	>	args_info.begin_arg, args_info.end_arg);
323	>	} else{
324	>	std::string sele3 = args_info.sele3_arg;
325	>	analyser  = new SCDOrderParameter(info, dumpFileName,
326	>	sele1, sele2, sele3);
327	>	}
328	>	}else if (args_info.density_given) {
329	>	analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
330	>	args_info.nbins_arg);
331	>	} else if (args_info.count_given) {
332	>	analyser = new ObjectCount(info, dumpFileName, sele1 );
333	>	} else if (args_info.slab_density_given) {
334	>	analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
335	>	} else if (args_info.rnemdz_given) {
336	>	analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg);
337	>	} else if (args_info.rnemdr_given) {
338	>	analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg);
339	>	} else if (args_info.rnemdrt_given) {
340	>	analyser = new RNEMDRTheta(info, dumpFileName, sele1,
341	>	args_info.nbins_arg, args_info.nanglebins_arg);
342	>	} else if (args_info.nitrile_given) {
343	>	analyser = new NitrileFrequencyMap(info, dumpFileName, sele1,
344	>	args_info.nbins_arg);
345	>	} else if (args_info.p_angle_given) {
346	>	if (args_info.sele1_given) {
347	>	if (args_info.sele2_given)
348	>	analyser  = new pAngle(info, dumpFileName, sele1, sele2,
349	>	args_info.nbins_arg);
350	>	else
351	>	if (args_info.seleoffset_given) {
352	>	if (args_info.seleoffset2_given) {
353	>	analyser  = new pAngle(info, dumpFileName, sele1,
354	>	args_info.seleoffset_arg,
355	>	args_info.seleoffset2_arg,
356	>	args_info.nbins_arg);
357	>	} else {
358	>	analyser  = new pAngle(info, dumpFileName, sele1,
359	>	args_info.seleoffset_arg,
360	>	args_info.nbins_arg);
361	>	}
362	>	} else
363	>	analyser  = new pAngle(info, dumpFileName, sele1,
364	>	args_info.nbins_arg);
365	>	} else {
366	>	sprintf( painCave.errMsg,
367	>	"At least one selection script (--sele1) must be specified when "
368	>	"calculating P(angle) distributions");
369	>	painCave.severity = OPENMD_ERROR;
370	>	painCave.isFatal = 1;
371	>	simError();
372	>	}
373	>	#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
374	>	}else if (args_info.hxy_given) {
375	>	analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
376	>	args_info.nbins_y_arg, args_info.nbins_arg);
377	>	#endif
378	>	}else if (args_info.rho_r_given) {
379	>	if (args_info.radius_given){
380	>	analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
381	>	}else{
382	>	sprintf( painCave.errMsg,
383	>	"A particle radius (radius) must be specified when calculating Rho(r)");
384	>	painCave.severity = OPENMD_ERROR;
385	>	painCave.isFatal = 1;
386	>	simError();
387	>	}
388	>	} else if (args_info.hullvol_given) {
389	>	analyser = new NanoVolume(info, dumpFileName, sele1);
390	>	} else if (args_info.rodlength_given) {
391	>	analyser = new NanoLength(info, dumpFileName, sele1);
392	>	} else if (args_info.angle_r_given) {
393	>	analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg);
394	>	}
395	>
396	>	if (args_info.output_given) {
397	>	analyser->setOutputName(args_info.output_arg);
398	>	}
399	>	if (args_info.step_given) {
400	>	analyser->setStep(args_info.step_arg);
401	>	}
402	>
403	>	analyser->process();
404	>
405	>	delete analyser;
406	>	delete info;
407	>
408	>	return 0;
409		}
186	–

Comparing trunk/src/applications/staticProps/StaticProps.cpp (property svn:keywords):
Revision 326 by tim, Sun Feb 13 20:05:42 2005 UTC vs.
Revision 1998 by gezelter, Fri May 30 19:48:35 2014 UTC

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