OOPSE-1.0/staticProps/staticProps.cpp

#include <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <vector>

#include "simError.h"
#include "SimSetup.hpp"
#include "SimInfo.hpp"
#include "Atom.hpp"
#include "Integrator.hpp"
#include "Thermo.hpp"
#include "ReadWrite.hpp"

#include "PairCorrList.hpp"
#include "AllCorr.hpp"

#define VERSION_MAJOR 0
#define VERSION_MINOR 1

char *programName; /*the name of the program */
void usage(void);
using namespace std;

int main(int argC,char* argV[]){
  
  int i,j; // loop counters

  char* outPrefix; // the output prefix

  char* conversionCheck;
  bool conversionError;
  bool optionError;

  char currentFlag; // used in parsing the flags
  bool done = false; // multipurpose boolean
  bool havePrefix; // boolean for the output prefix  

  bool haveMaxLength;
  double maxLength;
  
  bool separateOut;
  bool havePairCorrs;
  bool haveStaticCorrs;

  int nBins;

  vector<PairCorrList> theList;
  pairCorrEnum pairType;
  
  char* pair1;
  char* pair2;

  char dumpName[2000];
  char* endTest;
  int nameLength;
  int nFrames;
  char* inName;
  SimSetup* startMe;
  SimInfo* infoArray;
  DumpReader* reader;
  AllCorr theCorrs;
  
  // first things first, all of the initializations

  fflush(stdout);
  srand48( 1337 );          // the random number generator.
  initSimError();           // the error handler

  outPrefix = NULL;
  inName = NULL;
  
  conversionError = false;
  optionError = false;
 
  havePrefix = false;
  haveMaxLength = false;

  haveStaticCorrs = false;
  havePairCorrs = false;
  separateOut = false;
  
  maxLength = 1.0;
  nBins = 100;

  programName = argV[0]; /*save the program name in case we need it*/

  for( i = 1; i < argC; i++){
    
    if(argV[i][0] =='-'){

      // parse the option
      
      if(argV[i][1] == '-' ){

        // parse long word options
        
        if( !strcmp( argV[i], "--gofr" ) ){

          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofr\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair1 = argV[i];

          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofr\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair2 = argV[i];

          pairType = gofr;
          theList.push_back(PairCorrList( pairType, pair1, pair2 ));
          havePairCorrs = true;
        }

        else if( !strcmp( argV[i], "--gofrTheta" ) ){
          
          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofrTheta\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair1 = argV[i];

          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofrTheta\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair2 = argV[i];

          pairType = gofrTheta;
          theList.push_back(PairCorrList( pairType, pair1, pair2 ));
          havePairCorrs = true;
        }

        else if( !strcmp( argV[i], "--gofrOmega" ) ){
          
          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofrOmega\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair1 = argV[i];

          i++;
          if( i>=argC ){
            sprintf( painCave.errMsg,
                     "\n"
                     "not enough arguments for --gofrOmega\n");
            usage();
            painCave.isFatal = 1;
            simError();
          }       
          pair2 = argV[i];

          pairType = gofrOmega;
          theList.push_back(PairCorrList( pairType, pair1, pair2 ));
          havePairCorrs = true;
        }

        else if( !strcmp( argV[i], "--version") ){
          
          printf("\n"
                 "staticProps version %d.%d\n"
                 "\n",
                 VERSION_MAJOR, VERSION_MINOR );
          exit(0);
          
        }

        else if( !strcmp( argV[i], "--help") ){
          
          usage();
          exit(0);
        }
        
        // anything else is an error

        else{
          fprintf( stderr, 
                   "Invalid option \"%s\"\n", argV[i] );
          usage();
          exit(0);
        }
      }
      
      else{
        
        // parse single character options
        
        done =0;
        j = 1;
        currentFlag = argV[i][j];
        while( (currentFlag != '\0') && (!done) ){
          
          switch(currentFlag){

          case 'o':
            // -o <prefix> => the output prefix.

            j++;
            currentFlag = argV[i][j];
              
            if( currentFlag != '\0' ) optionError = true;
            
            if( optionError ){
              sprintf( painCave.errMsg, 
                       "\n"
                       "The -o flag should end an option sequence.\n"
                       "   example: -r <outname> *NOT* -or <outname>\n" );
              usage();
              painCave.isFatal = 1;
              simError();
            }
              
            i++;
            if( i>=argC ){
              sprintf( painCave.errMsg, 
                       "\n"
                       "not enough arguments for -o\n");
              usage();
              painCave.isFatal = 1;
              simError();
            }     
            
            outPrefix = argV[i];
            if( outPrefix[0] == '-' ) optionError = true;
                
            if( optionError ){
              sprintf( painCave.errMsg, 
                       "\n"
                       "\"%s\" is not a valid out prefix/name.\n"
                       "Out prefix/name should not begin with a dash.\n",
                       outPrefix );
              usage();
              painCave.isFatal = 1;
              simError();
            }
            
            havePrefix = true;
            done = true;
            break;

          case 'l':
            // -l <double>    set <double> to the maxLength

            haveMaxLength = true;
            j++;
            currentFlag = argV[i][j];
              
            if( currentFlag != '\0' ) optionError = true;
            
            if( optionError ){
              sprintf( painCave.errMsg,
                       "\n"
                       "The -l flag should end an option sequence.\n"
                       "   example: -sl <double> *NOT* -ls <double>\n" );
              usage();
              painCave.isFatal = 1;
              simError();
            }

            i++;
            if( i>=argC ){
              sprintf( painCave.errMsg,
                       "\n"
                       "not enough arguments for -l\n");
              usage();
              painCave.isFatal = 1;
              simError();
            }     

            maxLength = strtod( argV[i], &conversionCheck);
            if( conversionCheck == argV[i] ) conversionError = true;
            if( *conversionCheck != '\0' ) conversionError = true;
            
            if( conversionError ){
              sprintf( painCave.errMsg,
                       "Error converting \"%s\" to a double for maxLength.\n",
                       argV[i] );
              usage();
              painCave.isFatal = 1;
              simError();
            }
            
            done = true;

            break;

          case 's':
            // -s turn on separate output files

            separateOut = true;
            break;

          case 'n':
            // -n <int>    set <int> to the nBins

            j++;
            currentFlag = argV[i][j];
              
            if( currentFlag != '\0' ) optionError = true;
            
            if( optionError ){
              sprintf( painCave.errMsg,
                       "\n"
                       "The -n flag should end an option sequence.\n"
                       "   example: -sn <int> *NOT* -ns <int>\n" );
              usage();
              painCave.isFatal = 1;
              simError();
            }

            i++;
            if( i>=argC ){
              sprintf( painCave.errMsg,
                       "\n"
                       "not enough arguments for -n\n");
              usage();
              painCave.isFatal = 1;
              simError();
            }     

            nBins = strtol( argV[i], &conversionCheck, 10 );
            if( conversionCheck == argV[i] ) conversionError = true;
            if( *conversionCheck != '\0' ) conversionError = true;
            
            if( conversionError ){
              sprintf( painCave.errMsg,
                       "Error converting \"%s\" to an int for nBins.\n",
                       argV[i] );
              usage();
              painCave.isFatal = 1;
              simError();
            }
            
            if( nBins < 1 ){
              sprintf( painCave.errMsg,
                       "nBins error: nBins = %d is less than 1.\n",
                       nBins );
              usage();
              painCave.isFatal = 1;
              simError();
            } 

            done = true;

            break;

          default:

            sprintf(painCave.errMsg, 
                    "\n"
                    "Bad option \"-%c\"\n", currentFlag);
            usage();
            painCave.isFatal = 1;
            simError();
          }
          j++;
          currentFlag = argV[i][j];
        }
      }
    }

    else{
      
      if( inName != NULL ){
        sprintf( painCave.errMsg,
                 "Error at \"%s\", program does not currently support\n"
                 "more than one input bass file.\n"
                 "\n",
                 argV[i]);
        usage();
        painCave.isFatal = 1;
        simError();
      }
      
      inName = argV[i];
      
    }
  }  
  
  if( inName == NULL ){
    sprintf( painCave.errMsg,
             "Error, bass file is needed to run.\n" );
    usage();
    painCave.isFatal = 1;
    simError();
  }

  // make the dump name
  
  strcpy( dumpName, inName );
  nameLength = strlen( dumpName );
  endTest = &(dumpName[nameLength - 5]);
  if( !strcmp( endTest, ".bass" ) ){
    strcpy( endTest, ".dump" );
  }
  else if( !strcmp( endTest, ".BASS" ) ){
    strcpy( endTest, ".dump" );
  }
  else{
    strcat( dumpName, ".dump" );
  }

  // count the number of frames in the dump file.

  printf("Counting the number of frames in \"%s\"... ", dumpName );
  fflush(stdout);

  reader = new DumpReader( dumpName );
  nFrames = reader->getNframes();
  
  printf("done.\n"
         "\tFound %d frames.\n"
         "\n",
         nFrames );
  fflush(stdout);

  infoArray = new SimInfo;

  printf("Parsing the bass file, and initializing the "
         "Simulation Frames..." );
  fflush(stdout);
  
  startMe = new SimSetup();
  startMe->setSimInfo( infoArray );
  startMe->suspendInit();
  startMe->parseFile( inName );
  startMe->createSim();

  delete startMe;

  printf("done.\n");
  fflush(stdout);

  printf("Initializing the pair correlations..." );
  fflush(stdout);
  
  if(haveMaxLength)
    theCorrs.setMaxLength( maxLength );
  
  theCorrs.setNbins( nBins );
  theCorrs.setFrames( infoArray, nFrames, reader );
  theCorrs.setPairCorrList( theList );
  theCorrs.initCorrelations( outPrefix, separateOut, havePairCorrs,
                             haveStaticCorrs );

  printf("done\n");
  fflush(stdout);

  theCorrs.calcCorrelations();
  theCorrs.writeCorrs(); 
  return 0 ;
}


/***************************************************************************
 * prints out the usage for the command line arguments, then exits.
 ***************************************************************************/

void usage(){
  (void)fprintf(stdout, 
                "\n"
                "The proper usage is: %s [options] <input_file>\n"
                "\n"
                "Options:\n"
                "\n"
                "   short:\n"
                "   ------\n"
                "   -o <name>       The output prefix\n"
                "   -n <nBins>      Set the number of bins in the Histogram.\n"
                "                     *Defaults to 100\n"
                "   -l <maxLength>  set the maximum value of r\n"
                "                     *Defaults to 1/2 smallest length of first frame.\n"
                "   -s              Turn on separate output files\n"
                "                     *Defaults to single output file.\n"
                "\n"
                "   long:\n"
                "   -----\n"
                "   --gofr <atom1> <atom2>         g(r) for atom1 and atom2\n"
                "                                    *note: \"_ALL_\" matches all atoms\n"
                "   --gofrTheta <atom1> <atom2>    g(r, theta) for atom1 and atom2\n"
                "                                    *note: \"_ALL_\" matches all atoms\n"
                "   --gofrOmega <atom1> <atom2>    g(r, omega) for atom1 and atom2\n"
                "                                    *note: \"_ALL_\" matches all atoms\n"
                "   --version                      displays the version number\n"
                "   --help                         displays this help message.\n"
                
                "\n"
                "\n",
                programName);
}
Revision:	1357
Committed:	Mon Jul 19 22:59:16 2004 UTC (20 years, 9 months ago) by tim
File size:	11103 byte(s)
Log Message:	change protected method writeCorrs to public
#	User	Rev	Content
1	gezelter	1334	#include <iostream>
2			#include <stdio.h>
3			#include <stdlib.h>
4			#include <string.h>
5			#include <vector>
6
7			#include "simError.h"
8			#include "SimSetup.hpp"
9			#include "SimInfo.hpp"
10			#include "Atom.hpp"
11			#include "Integrator.hpp"
12			#include "Thermo.hpp"
13			#include "ReadWrite.hpp"
14
15			#include "PairCorrList.hpp"
16			#include "AllCorr.hpp"
17
18			#define VERSION_MAJOR 0
19			#define VERSION_MINOR 1
20
21			char programName; /the name of the program */
22			void usage(void);
23			using namespace std;
24
25			int main(int argC,char* argV[]){
26
27			int i,j; // loop counters
28
29			char* outPrefix; // the output prefix
30
31			char* conversionCheck;
32			bool conversionError;
33			bool optionError;
34
35			char currentFlag; // used in parsing the flags
36			bool done = false; // multipurpose boolean
37			bool havePrefix; // boolean for the output prefix
38
39			bool haveMaxLength;
40			double maxLength;
41
42			bool separateOut;
43			bool havePairCorrs;
44			bool haveStaticCorrs;
45
46			int nBins;
47
48			vector<PairCorrList> theList;
49			pairCorrEnum pairType;
50
51			char* pair1;
52			char* pair2;
53
54			char dumpName[2000];
55			char* endTest;
56			int nameLength;
57			int nFrames;
58			char* inName;
59			SimSetup* startMe;
60			SimInfo* infoArray;
61			DumpReader* reader;
62			AllCorr theCorrs;
63
64			// first things first, all of the initializations
65
66			fflush(stdout);
67			srand48( 1337 ); // the random number generator.
68			initSimError(); // the error handler
69
70			outPrefix = NULL;
71			inName = NULL;
72
73			conversionError = false;
74			optionError = false;
75
76			havePrefix = false;
77			haveMaxLength = false;
78
79			haveStaticCorrs = false;
80			havePairCorrs = false;
81			separateOut = false;
82
83			maxLength = 1.0;
84			nBins = 100;
85
86			programName = argV[0]; /save the program name in case we need it/
87
88			for( i = 1; i < argC; i++){
89
90			if(argV[i][0] =='-'){
91
92			// parse the option
93
94			if(argV[i][1] == '-' ){
95
96			// parse long word options
97
98			if( !strcmp( argV[i], "--gofr" ) ){
99
100			i++;
101			if( i>=argC ){
102			sprintf( painCave.errMsg,
103			"\n"
104			"not enough arguments for --gofr\n");
105			usage();
106			painCave.isFatal = 1;
107			simError();
108			}
109			pair1 = argV[i];
110
111			i++;
112			if( i>=argC ){
113			sprintf( painCave.errMsg,
114			"\n"
115			"not enough arguments for --gofr\n");
116			usage();
117			painCave.isFatal = 1;
118			simError();
119			}
120			pair2 = argV[i];
121
122			pairType = gofr;
123			theList.push_back(PairCorrList( pairType, pair1, pair2 ));
124			havePairCorrs = true;
125			}
126
127			else if( !strcmp( argV[i], "--gofrTheta" ) ){
128
129			i++;
130			if( i>=argC ){
131			sprintf( painCave.errMsg,
132			"\n"
133			"not enough arguments for --gofrTheta\n");
134			usage();
135			painCave.isFatal = 1;
136			simError();
137			}
138			pair1 = argV[i];
139
140			i++;
141			if( i>=argC ){
142			sprintf( painCave.errMsg,
143			"\n"
144			"not enough arguments for --gofrTheta\n");
145			usage();
146			painCave.isFatal = 1;
147			simError();
148			}
149			pair2 = argV[i];
150
151			pairType = gofrTheta;
152			theList.push_back(PairCorrList( pairType, pair1, pair2 ));
153			havePairCorrs = true;
154			}
155
156			else if( !strcmp( argV[i], "--gofrOmega" ) ){
157
158			i++;
159			if( i>=argC ){
160			sprintf( painCave.errMsg,
161			"\n"
162			"not enough arguments for --gofrOmega\n");
163			usage();
164			painCave.isFatal = 1;
165			simError();
166			}
167			pair1 = argV[i];
168
169			i++;
170			if( i>=argC ){
171			sprintf( painCave.errMsg,
172			"\n"
173			"not enough arguments for --gofrOmega\n");
174			usage();
175			painCave.isFatal = 1;
176			simError();
177			}
178			pair2 = argV[i];
179
180			pairType = gofrOmega;
181			theList.push_back(PairCorrList( pairType, pair1, pair2 ));
182			havePairCorrs = true;
183			}
184
185			else if( !strcmp( argV[i], "--version") ){
186
187			printf("\n"
188			"staticProps version %d.%d\n"
189			"\n",
190			VERSION_MAJOR, VERSION_MINOR );
191			exit(0);
192
193			}
194
195			else if( !strcmp( argV[i], "--help") ){
196
197			usage();
198			exit(0);
199			}
200
201			// anything else is an error
202
203			else{
204			fprintf( stderr,
205			"Invalid option \"%s\"\n", argV[i] );
206			usage();
207			exit(0);
208			}
209			}
210
211			else{
212
213			// parse single character options
214
215			done =0;
216			j = 1;
217			currentFlag = argV[i][j];
218			while( (currentFlag != '\0') && (!done) ){
219
220			switch(currentFlag){
221
222			case 'o':
223			// -o <prefix> => the output prefix.
224
225			j++;
226			currentFlag = argV[i][j];
227
228			if( currentFlag != '\0' ) optionError = true;
229
230			if( optionError ){
231			sprintf( painCave.errMsg,
232			"\n"
233			"The -o flag should end an option sequence.\n"
234			" example: -r <outname> NOT -or <outname>\n" );
235			usage();
236			painCave.isFatal = 1;
237			simError();
238			}
239
240			i++;
241			if( i>=argC ){
242			sprintf( painCave.errMsg,
243			"\n"
244			"not enough arguments for -o\n");
245			usage();
246			painCave.isFatal = 1;
247			simError();
248			}
249
250			outPrefix = argV[i];
251			if( outPrefix[0] == '-' ) optionError = true;
252
253			if( optionError ){
254			sprintf( painCave.errMsg,
255			"\n"
256			"\"%s\" is not a valid out prefix/name.\n"
257			"Out prefix/name should not begin with a dash.\n",
258			outPrefix );
259			usage();
260			painCave.isFatal = 1;
261			simError();
262			}
263
264			havePrefix = true;
265			done = true;
266			break;
267
268			case 'l':
269			// -l <double> set <double> to the maxLength
270
271			haveMaxLength = true;
272			j++;
273			currentFlag = argV[i][j];
274
275			if( currentFlag != '\0' ) optionError = true;
276
277			if( optionError ){
278			sprintf( painCave.errMsg,
279			"\n"
280			"The -l flag should end an option sequence.\n"
281			" example: -sl <double> NOT -ls <double>\n" );
282			usage();
283			painCave.isFatal = 1;
284			simError();
285			}
286
287			i++;
288			if( i>=argC ){
289			sprintf( painCave.errMsg,
290			"\n"
291			"not enough arguments for -l\n");
292			usage();
293			painCave.isFatal = 1;
294			simError();
295			}
296
297			maxLength = strtod( argV[i], &conversionCheck);
298			if( conversionCheck == argV[i] ) conversionError = true;
299			if( *conversionCheck != '\0' ) conversionError = true;
300
301			if( conversionError ){
302			sprintf( painCave.errMsg,
303			"Error converting \"%s\" to a double for maxLength.\n",
304			argV[i] );
305			usage();
306			painCave.isFatal = 1;
307			simError();
308			}
309
310			done = true;
311
312			break;
313
314			case 's':
315			// -s turn on separate output files
316
317			separateOut = true;
318			break;
319
320			case 'n':
321			// -n <int> set <int> to the nBins
322
323			j++;
324			currentFlag = argV[i][j];
325
326			if( currentFlag != '\0' ) optionError = true;
327
328			if( optionError ){
329			sprintf( painCave.errMsg,
330			"\n"
331			"The -n flag should end an option sequence.\n"
332			" example: -sn <int> NOT -ns <int>\n" );
333			usage();
334			painCave.isFatal = 1;
335			simError();
336			}
337
338			i++;
339			if( i>=argC ){
340			sprintf( painCave.errMsg,
341			"\n"
342			"not enough arguments for -n\n");
343			usage();
344			painCave.isFatal = 1;
345			simError();
346			}
347
348			nBins = strtol( argV[i], &conversionCheck, 10 );
349			if( conversionCheck == argV[i] ) conversionError = true;
350			if( *conversionCheck != '\0' ) conversionError = true;
351
352			if( conversionError ){
353			sprintf( painCave.errMsg,
354			"Error converting \"%s\" to an int for nBins.\n",
355			argV[i] );
356			usage();
357			painCave.isFatal = 1;
358			simError();
359			}
360
361			if( nBins < 1 ){
362			sprintf( painCave.errMsg,
363			"nBins error: nBins = %d is less than 1.\n",
364			nBins );
365			usage();
366			painCave.isFatal = 1;
367			simError();
368			}
369
370			done = true;
371
372			break;
373
374			default:
375
376			sprintf(painCave.errMsg,
377			"\n"
378			"Bad option \"-%c\"\n", currentFlag);
379			usage();
380			painCave.isFatal = 1;
381			simError();
382			}
383			j++;
384			currentFlag = argV[i][j];
385			}
386			}
387			}
388
389			else{
390
391			if( inName != NULL ){
392			sprintf( painCave.errMsg,
393			"Error at \"%s\", program does not currently support\n"
394			"more than one input bass file.\n"
395			"\n",
396			argV[i]);
397			usage();
398			painCave.isFatal = 1;
399			simError();
400			}
401
402			inName = argV[i];
403
404			}
405			}
406
407			if( inName == NULL ){
408			sprintf( painCave.errMsg,
409			"Error, bass file is needed to run.\n" );
410			usage();
411			painCave.isFatal = 1;
412			simError();
413			}
414
415			// make the dump name
416
417			strcpy( dumpName, inName );
418			nameLength = strlen( dumpName );
419			endTest = &(dumpName[nameLength - 5]);
420			if( !strcmp( endTest, ".bass" ) ){
421			strcpy( endTest, ".dump" );
422			}
423			else if( !strcmp( endTest, ".BASS" ) ){
424			strcpy( endTest, ".dump" );
425			}
426			else{
427			strcat( dumpName, ".dump" );
428			}
429
430			// count the number of frames in the dump file.
431
432			printf("Counting the number of frames in \"%s\"... ", dumpName );
433			fflush(stdout);
434
435			reader = new DumpReader( dumpName );
436			nFrames = reader->getNframes();
437
438			printf("done.\n"
439			"\tFound %d frames.\n"
440			"\n",
441			nFrames );
442			fflush(stdout);
443
444			infoArray = new SimInfo;
445
446			printf("Parsing the bass file, and initializing the "
447			"Simulation Frames..." );
448			fflush(stdout);
449
450			startMe = new SimSetup();
451			startMe->setSimInfo( infoArray );
452			startMe->suspendInit();
453			startMe->parseFile( inName );
454			startMe->createSim();
455
456			delete startMe;
457
458			printf("done.\n");
459			fflush(stdout);
460
461			printf("Initializing the pair correlations..." );
462			fflush(stdout);
463
464			if(haveMaxLength)
465			theCorrs.setMaxLength( maxLength );
466
467			theCorrs.setNbins( nBins );
468			theCorrs.setFrames( infoArray, nFrames, reader );
469			theCorrs.setPairCorrList( theList );
470			theCorrs.initCorrelations( outPrefix, separateOut, havePairCorrs,
471			haveStaticCorrs );
472
473			printf("done\n");
474			fflush(stdout);
475
476			theCorrs.calcCorrelations();
477	tim	1357	theCorrs.writeCorrs();
478	gezelter	1334	return 0 ;
479			}
480
481
482			/***************************************************************************
483			* prints out the usage for the command line arguments, then exits.
484			***************************************************************************/
485
486			void usage(){
487			(void)fprintf(stdout,
488			"\n"
489			"The proper usage is: %s [options] <input_file>\n"
490			"\n"
491			"Options:\n"
492			"\n"
493			" short:\n"
494			" ------\n"
495			" -o <name> The output prefix\n"
496			" -n <nBins> Set the number of bins in the Histogram.\n"
497			" *Defaults to 100\n"
498			" -l <maxLength> set the maximum value of r\n"
499			" *Defaults to 1/2 smallest length of first frame.\n"
500			" -s Turn on separate output files\n"
501			" *Defaults to single output file.\n"
502			"\n"
503			" long:\n"
504			" -----\n"
505			" --gofr <atom1> <atom2> g(r) for atom1 and atom2\n"
506			" *note: \"_ALL_\" matches all atoms\n"
507			" --gofrTheta <atom1> <atom2> g(r, theta) for atom1 and atom2\n"
508			" *note: \"_ALL_\" matches all atoms\n"
509			" --gofrOmega <atom1> <atom2> g(r, omega) for atom1 and atom2\n"
510			" *note: \"_ALL_\" matches all atoms\n"
511			" --version displays the version number\n"
512			" --help displays this help message.\n"
513
514			"\n"
515			"\n",
516			programName);
517			}