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root/OpenMD/branches/development/src/applications/staticProps/StaticProps.cpp

Comparing:
trunk/src/applications/staticProps/StaticProps.cpp (file contents), Revision 1440 by gezelter, Thu Apr 29 14:41:48 2010 UTC vs.
branches/development/src/applications/staticProps/StaticProps.cpp (file contents), Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

#	Line 36 | Line 36
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).
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"
#	Line 57 | Line 57
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
80		using namespace OpenMD;
81
82		int main(int argc, char* argv[]){
83
84	<	//register force fields
80	<	registerForceFields();
81	<
84	>
85		gengetopt_args_info args_info;
86	<
86	>
87		//parse the command line option
88		if (cmdline_parser (argc, argv, &args_info) != 0) {
89		exit(1) ;
90		}
91	<
91	>
92		//get the dumpfile name
93		std::string dumpFileName = args_info.input_arg;
94		std::string sele1;
95		std::string sele2;
96		bool userSpecifiedSelect1;
97		bool userSpecifiedSelect2;
98	<
98	>
99		// check the first selection argument, or set it to the environment
100		// variable, or failing that, set it to "select all"
101	<
101	>
102		if (args_info.sele1_given) {
103		sele1 = args_info.sele1_arg;
104		} else {
#	Line 106 | Line 109 | int main(int argc, char* argv[]){
109		sele1 = "select all";
110		}
111		}
112	<
112	>
113		// check the second selection argument, or set it to the environment
114		// variable, or failing that, set it to "select all"
115
#	Line 120 | Line 123 | int main(int argc, char* argv[]){
123		sele2 = "select all";
124		}
125		}
126	<
127	<
126	>
127	>
128		// Problems if sele1 wasn't specified, but
129	<	// if (!args_info.scd_given) {
130	<	//       sprintf( painCave.errMsg,
131	<	//                "neither --sele1 option nor $SELECTION1 is set");
132	<	//       painCave.severity = OPENMD_ERROR;
133	<	//       painCave.isFatal = 1;
134	<	//       simError();
135	<	//     }
136	<	//   }
137	<
129	>	// if (!args_info.scd_given) {
130	>	//       sprintf( painCave.errMsg,
131	>	//                "neither --sele1 option nor $SELECTION1 is set");
132	>	//       painCave.severity = OPENMD_ERROR;
133	>	//       painCave.isFatal = 1;
134	>	//       simError();
135	>	//     }
136	>	//   }
137	>
138		// Problems if sele1 wasn't specified
139	<
140	<	//     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
141	<	//       sprintf( painCave.errMsg,
142	<	//                "neither --sele2 option nor $SELECTION1 is set");
143	<	//       painCave.severity = OPENMD_ERROR;
144	<	//       painCave.isFatal = 1;
145	<	//       simError();
146	<	//     }
147	<	//   }
148	<
139	>
140	>	//     if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given)  {
141	>	//       sprintf( painCave.errMsg,
142	>	//                "neither --sele2 option nor $SELECTION1 is set");
143	>	//       painCave.severity = OPENMD_ERROR;
144	>	//       painCave.isFatal = 1;
145	>	//       simError();
146	>	//     }
147	>	//   }
148	>
149		bool batchMode;
150		if (args_info.scd_given){
151		if (args_info.sele1_given && args_info.sele2_given && args_info.sele3_given) {
#	Line 164 | Line 167 | int main(int argc, char* argv[]){
167		painCave.severity = OPENMD_ERROR;
168		painCave.isFatal = 1;
169		simError();
170	<
170	>
171		}
172		}
173	<
173	>
174		//parse md file and set up the system
175		SimCreator creator;
176		std::cout << "dumpFile = " << dumpFileName << "\n";
177		SimInfo* info = creator.createSim(dumpFileName);
178
179		RealType maxLen;
180	+	RealType zmaxLen;
181		if (args_info.length_given) {
182		maxLen = args_info.length_arg;
183	+	if (args_info.zlength_given){
184	+	zmaxLen = args_info.zlength_arg;
185	+	}
186		} else {
187		Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat();
188	<	maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;
188	>	maxLen = std::min(std::min(hmat(0, 0), hmat(1, 1)), hmat(2, 2)) /2.0;
189	>	zmaxLen = hmat(2,2);
190		}
191	<
191	>
192		StaticAnalyser* analyser;
193		if (args_info.gofr_given){
194		analyser= new GofR(info, dumpFileName, sele1, sele2, maxLen,
195	<	args_info.nbins_arg);
195	>	args_info.nbins_arg);
196		} else if (args_info.gofz_given) {
197		analyser= new GofZ(info, dumpFileName, sele1, sele2, maxLen,
198	<	args_info.nbins_arg);
198	>	args_info.nbins_arg);
199		} else if (args_info.r_z_given) {
200	<	analyser  = new GofRZ(info, dumpFileName, sele1, sele2, maxLen,
201	<	args_info.nbins_arg, args_info.nbins_z_arg);
200	>	analyser  = new GofRZ(info, dumpFileName, sele1, sele2, maxLen, zmaxLen,
201	>	args_info.nbins_arg, args_info.nbins_z_arg);
202		} else if (args_info.r_theta_given) {
203		analyser  = new GofRTheta(info, dumpFileName, sele1, sele2, maxLen,
204	<	args_info.nbins_arg, args_info.nanglebins_arg);
204	>	args_info.nbins_arg, args_info.nanglebins_arg);
205		} else if (args_info.r_omega_given) {
206		analyser  = new GofROmega(info, dumpFileName, sele1, sele2, maxLen,
207	<	args_info.nbins_arg, args_info.nanglebins_arg);
207	>	args_info.nbins_arg, args_info.nanglebins_arg);
208		} else if (args_info.theta_omega_given) {
209		analyser  = new GofAngle2(info, dumpFileName, sele1, sele2,
210	<	args_info.nanglebins_arg);
210	>	args_info.nanglebins_arg);
211		} else if (args_info.gxyz_given) {
212		if (args_info.refsele_given) {
213		analyser= new GofXyz(info, dumpFileName, sele1, sele2,args_info.refsele_arg,
214	<	maxLen, args_info.nbins_arg);
214	>	maxLen, args_info.nbins_arg);
215		} else {
216		sprintf( painCave.errMsg,
217	<	"--refsele must set when --gxyz is used");
217	>	"--refsele must set when --gxyz is used");
218		painCave.severity = OPENMD_ERROR;
219		painCave.isFatal = 1;
220		simError();
221		}
222	+	} else if (args_info.twodgofr_given){
223	+	if (args_info.dz_given) {
224	+	analyser= new TwoDGofR(info, dumpFileName, sele1, sele2, maxLen,
225	+	args_info.dz_arg, args_info.nbins_arg);
226	+	} else {
227	+	sprintf( painCave.errMsg,
228	+	"A slab width (dz) must be specified when calculating TwoDGofR");
229	+	painCave.severity = OPENMD_ERROR;
230	+	painCave.isFatal = 1;
231	+	simError();
232	+	}
233		} else if (args_info.p2_given) {
234	<	analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
234	>	if (args_info.sele1_given) {
235	>	if (args_info.sele2_given)
236	>	analyser  = new P2OrderParameter(info, dumpFileName, sele1, sele2);
237	>	else
238	>	analyser  = new P2OrderParameter(info, dumpFileName, sele1);
239	>	} else {
240	>	sprintf( painCave.errMsg,
241	>	"At least one selection script (--sele1) must be specified when calculating P2 order parameters");
242	>	painCave.severity = OPENMD_ERROR;
243	>	painCave.isFatal = 1;
244	>	simError();
245	>	}
246		} else if (args_info.rp2_given){
247		analyser = new RippleOP(info, dumpFileName, sele1, sele2);
248		} else if (args_info.bo_given){
249		if (args_info.rcut_given) {
250		analyser = new BondOrderParameter(info, dumpFileName, sele1,
251	<	args_info.rcut_arg,
252	<	args_info.nbins_arg);
251	>	args_info.rcut_arg,
252	>	args_info.nbins_arg);
253		} else {
254		sprintf( painCave.errMsg,
255	<	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
255	>	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
256		painCave.severity = OPENMD_ERROR;
257		painCave.isFatal = 1;
258		simError();
259		}
260	+
261	+	} else if (args_info.tet_param_given) {
262	+	if (args_info.rcut_given) {
263	+	analyser = new TetrahedralityParam(info, dumpFileName, sele1,
264	+	args_info.rcut_arg,
265	+	args_info.nbins_arg);
266	+	} else {
267	+	sprintf( painCave.errMsg,
268	+	"A cutoff radius (rcut) must be specified when calculating Tetrahedrality Parameters");
269	+	painCave.severity = OPENMD_ERROR;
270	+	painCave.isFatal = 1;
271	+	simError();
272	+	}
273		} else if (args_info.bor_given){
274		if (args_info.rcut_given) {
275		analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg,
276		args_info.nbins_arg, maxLen);
277		} else {
278		sprintf( painCave.errMsg,
279	<	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
279	>	"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters");
280		painCave.severity = OPENMD_ERROR;
281		painCave.isFatal = 1;
282		simError();
#	Line 241 | Line 284 | int main(int argc, char* argv[]){
284		} else if (args_info.bad_given){
285		if (args_info.rcut_given) {
286		analyser = new BondAngleDistribution(info, dumpFileName, sele1, args_info.rcut_arg,
287	<	args_info.nbins_arg);
287	>	args_info.nbins_arg);
288		} else {
289		sprintf( painCave.errMsg,
290	<	"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
290	>	"A cutoff radius (rcut) must be specified when calculating Bond Angle Distributions");
291		painCave.severity = OPENMD_ERROR;
292		painCave.isFatal = 1;
293		simError();
294	<	}
294	>	}
295		} else if (args_info.scd_given) {
296		if (batchMode) {
297		analyser  = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg,
298	<	args_info.begin_arg, args_info.end_arg);
298	>	args_info.begin_arg, args_info.end_arg);
299		} else{
300		std::string sele3 = args_info.sele3_arg;
301		analyser  = new SCDOrderParameter(info, dumpFileName, sele1, sele2, sele3);
302		}
303		}else if (args_info.density_given) {
304		analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen,
305	<	args_info.nbins_arg);
305	>	args_info.nbins_arg);
306	>	} else if (args_info.count_given) {
307	>	analyser = new ObjectCount(info, dumpFileName, sele1 );
308		} else if (args_info.slab_density_given) {
309		analyser = new RhoZ(info, dumpFileName, sele1, args_info.nbins_arg);
310		} else if (args_info.p_angle_given) {
#	Line 267 | Line 312 | int main(int argc, char* argv[]){
312		#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H)
313		}else if (args_info.hxy_given) {
314		analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg,
315	<	args_info.nbins_y_arg, args_info.nbins_arg);
315	>	args_info.nbins_y_arg, args_info.nbins_arg);
316		#endif
317		}else if (args_info.rho_r_given) {
318		if (args_info.radius_given){
319		analyser = new RhoR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg,args_info.radius_arg);
320		}else{
321		sprintf( painCave.errMsg,
322	<	"A particle radius (radius) must be specified when calculating Rho(r)");
322	>	"A particle radius (radius) must be specified when calculating Rho(r)");
323		painCave.severity = OPENMD_ERROR;
324		painCave.isFatal = 1;
325		simError();
326		}
327	<	}else if (args_info.hullvol_given) {
327	>	} else if (args_info.hullvol_given) {
328		analyser = new NanoVolume(info, dumpFileName, sele1);
329	+	} else if (args_info.rodlength_given) {
330	+	analyser = new NanoLength(info, dumpFileName, sele1);
331	+	} else if (args_info.angle_r_given) {
332	+	analyser = new AngleR(info, dumpFileName, sele1, maxLen,args_info.nbins_arg);
333		}
334	<
334	>
335		if (args_info.output_given) {
336		analyser->setOutputName(args_info.output_arg);
337		}
338		if (args_info.step_given) {
339		analyser->setStep(args_info.step_arg);
340		}
341	<
341	>
342		analyser->process();
343	<
343	>
344		delete analyser;
345		delete info;
346

Comparing:
trunk/src/applications/staticProps/StaticProps.cpp (property svn:keywords), Revision 1440 by gezelter, Thu Apr 29 14:41:48 2010 UTC vs.
branches/development/src/applications/staticProps/StaticProps.cpp (property svn:keywords), Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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