OOPSE/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;
  
  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

  printf("Initializing stuff ....\n");
  fflush(sdtout);
  srand48( 1337 );          // the random number generator.
  initSimError();           // the error handler

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

        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 '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[nFrames];

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

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

  theCorrs.calcCorrelations();
  
  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"
                "   --version                 displays the version number\n"
                "   --help                    displays this help message.\n"
                
                "\n"
                "\n",
                programName);
}
Revision:	803
Committed:	Fri Oct 10 17:10:22 2003 UTC (22 years ago) by mmeineke
File size:	9325 byte(s)
Log Message:	removed the props directory, and moved everything over to staticProps
#	User	Rev	Content
1	mmeineke	803	#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			int nBins;
43
44			vector<PairCorrList> theList;
45			pairCorrEnum pairType;
46
47			char* pair1;
48			char* pair2;
49
50			char dumpName[2000];
51			char* endTest;
52			int nameLength;
53			int nFrames;
54			char* inName;
55			SimSetup* startMe;
56			SimInfo* infoArray;
57			DumpReader* reader;
58			AllCorr theCorrs;
59
60			// first things first, all of the initializations
61
62			printf("Initializing stuff ....\n");
63			fflush(sdtout);
64			srand48( 1337 ); // the random number generator.
65			initSimError(); // the error handler
66
67			outPrefix = NULL;
68			inName = NULL;
69
70			conversionError = false;
71			optionError = false;
72
73			havePrefix = false;
74			haveMaxLength = false;
75
76			maxLength = 1.0;
77			nBins = 100;
78
79			programName = argv[0]; /save the program name in case we need it/
80
81			for( i = 1; i < argC; i++){
82
83			if(argV[i][0] =='-'){
84
85			// parse the option
86
87			if(argV[i][1] == '-' ){
88
89			// parse long word options
90
91			if( !strcmp( argV[i], "--gofr" ) ){
92
93			i++;
94			if( i>=argC ){
95			sprintf( painCave.errMsg,
96			"\n"
97			"not enough arguments for --gofr\n");
98			usage();
99			painCave.isFatal = 1;
100			simError();
101			}
102			pair1 = argV[i];
103
104			i++;
105			if( i>=argC ){
106			sprintf( painCave.errMsg,
107			"\n"
108			"not enough arguments for --gofr\n");
109			usage();
110			painCave.isFatal = 1;
111			simError();
112			}
113			pair2 = argV[i];
114
115			pairType = gofr;
116			theList.push_back(PairCorrList( pairType, pair1, pair2 ));
117			}
118
119			else if( !strcmp( argV[i], "--version") ){
120
121			printf("\n"
122			"staticProps version %d.%d\n"
123			"\n",
124			VERSION_MAJOR, VERSION_MINOR );
125			exit(0);
126
127			}
128
129			else if( !strcmp( argV[i], "--help") ){
130
131			usage();
132			exit(0);
133			}
134
135			// anything else is an error
136
137			else{
138			fprintf( stderr,
139			"Invalid option \"%s\"\n", argV[i] );
140			usage();
141			exit(0);
142			}
143			}
144
145			else{
146
147			// parse single character options
148
149			done =0;
150			j = 1;
151			currentFlag = argV[i][j];
152			while( (currentFlag != '\0') && (!done) ){
153
154			switch(currentFlag){
155
156			case 'o':
157			// -o <prefix> => the output prefix.
158
159			j++;
160			currentFlag = argV[i][j];
161
162			if( currentFlag != '\0' ) optionError = true;
163
164			if( optionError ){
165			sprintf( painCave.errMsg,
166			"\n"
167			"The -o flag should end an option sequence.\n"
168			" example: -r <outname> NOT -or <outname>\n" );
169			usage();
170			painCave.isFatal = 1;
171			simError();
172			}
173
174			i++;
175			if( i>=argC ){
176			sprintf( painCave.errMsg,
177			"\n"
178			"not enough arguments for -o\n");
179			usage();
180			painCave.isFatal = 1;
181			simError();
182			}
183
184			outPrefix = argV[i];
185			if( outPrefix[0] == '-' ) optionError = true;
186
187			if( optionError ){
188			sprintf( painCave.errMsg,
189			"\n"
190			"\"%s\" is not a valid out prefix/name.\n"
191			"Out prefix/name should not begin with a dash.\n",
192			outPrefix );
193			usage();
194			painCave.isFatal = 1;
195			simError();
196			}
197
198			havePrefix = true;
199			done = true;
200			break;
201
202			case 'l':
203			// -l <double> set <double> to the maxLength
204
205			haveMaxLength = true;
206			j++;
207			currentFlag = argV[i][j];
208
209			if( currentFlag != '\0' ) optionError = true;
210
211			if( optionError ){
212			sprintf( painCave.errMsg,
213			"\n"
214			"The -l flag should end an option sequence.\n"
215			" example: -sl <double> NOT -ls <double>\n" );
216			usage();
217			painCave.isFatal = 1;
218			simError();
219			}
220
221			i++;
222			if( i>=argC ){
223			sprintf( painCave.errMsg,
224			"\n"
225			"not enough arguments for -l\n");
226			usage();
227			painCave.isFatal = 1;
228			simError();
229			}
230
231			maxLength = strtod( argV[i], &conversionCheck);
232			if( conversionCheck == argV[i] ) conversionError = true;
233			if( *conversionCheck != '\0' ) conversionError = true;
234
235			if( conversionError ){
236			sprintf( painCave.errMsg,
237			"Error converting \"%s\" to a double for maxLength.\n",
238			argV[i] );
239			usage();
240			painCave.isFatal = 1;
241			simError();
242			}
243
244			done = true;
245
246			break;
247
248			case 'n':
249			// -n <int> set <int> to the nBins
250
251			j++;
252			currentFlag = argV[i][j];
253
254			if( currentFlag != '\0' ) optionError = true;
255
256			if( optionError ){
257			sprintf( painCave.errMsg,
258			"\n"
259			"The -n flag should end an option sequence.\n"
260			" example: -sn <int> NOT -ns <int>\n" );
261			usage();
262			painCave.isFatal = 1;
263			simError();
264			}
265
266			i++;
267			if( i>=argC ){
268			sprintf( painCave.errMsg,
269			"\n"
270			"not enough arguments for -n\n");
271			usage();
272			painCave.isFatal = 1;
273			simError();
274			}
275
276			nBins = strtol( argV[i], &conversionCheck, 10 );
277			if( conversionCheck == argV[i] ) conversionError = true;
278			if( *conversionCheck != '\0' ) conversionError = true;
279
280			if( conversionError ){
281			sprintf( painCave.errMsg,
282			"Error converting \"%s\" to an int for nBins.\n",
283			argV[i] );
284			usage();
285			painCave.isFatal = 1;
286			simError();
287			}
288
289			if( nBins < 1 ){
290			sprintf( painCave.errMsg,
291			"nBins error: nBins = %d is less than 1.\n",
292			nBins );
293			usage();
294			painCave.isFatal = 1;
295			simError();
296			}
297
298			done = true;
299
300			break;
301
302			default:
303
304			sprintf(painCave.errMsg,
305			"\n"
306			"Bad option \"-%c\"\n", currentFlag);
307			usage();
308			painCave.isFatal = 1;
309			simError();
310			}
311			j++;
312			currentFlag = argV[i][j];
313			}
314			}
315			}
316
317			else{
318
319			if( inName != NULL ){
320			sprintf( painCave.errMsg,
321			"Error at \"%s\", program does not currently support\n"
322			"more than one input bass file.\n"
323			"\n",
324			argV[i]);
325			usage();
326			painCave.isFatal = 1;
327			simError();
328			}
329
330			inName = argV[i];
331
332			}
333			}
334
335			if( inName == NULL ){
336			sprintf( painCave.errMsg,
337			"Error, bass file is needed to run.\n" );
338			usage();
339			painCave.isFatal = 1;
340			simError();
341			}
342
343			// make the dump name
344
345			strcpy( dumpName, inName );
346			nameLength = strlen( dumpName );
347			endTest = &(dumpName[nameLength - 5]);
348			if( !strcmp( endTest, ".bass" ) ){
349			strcpy( endTest, ".dump" );
350			}
351			else if( !strcmp( endTest, ".BASS" ) ){
352			strcpy( endTest, ".dump" );
353			}
354			else{
355			strcat( dumpName, ".dump" );
356			}
357
358			// count the number of frames in the dump file.
359
360			printf("Counting the number of frames in \"%s\"... ", dumpName );
361			fflush(stdout);
362
363			reader = new DumpReader( dumpName );
364			nFrames = reader->getNframes();
365
366			printf("done.\n"
367			"\tFound %d frames.\n"
368			"\n",
369			nFrames );
370			fflush(stdout);
371
372			infoArray = new SimInfo[nFrames];
373
374			printf("Parsing the bass file, and initializing the "
375			"Simulation Frames..." );
376			fflush(stdout);
377
378			startMe = new SimSetup();
379			startMe->setSimInfo( infoArray, nFrames );
380			startMe->parseFile( inName );
381			startMe->createSim();
382
383			delete startMe;
384
385			printf("done.\n");
386			fflush(stdout);
387
388			printf("Initializing the pair correlations..." );
389			fflush(stdout);
390
391			if(haveMaxLength)
392			theCorrs.setMaxLength( maxLength );
393
394			theCorrs.setNbins( nBins );
395			theCorrs.setFrames( infoArray, nFrames, reader );
396			theCorrs.setPairCorrList( theList );
397			theCorrs.initCorrelations( outPrefix );
398
399			printf("done\n");
400			fflush(stdout);
401
402			theCorrs.calcCorrelations();
403
404			return 0 ;
405			}
406
407
408			/***************************************************************************
409			* prints out the usage for the command line arguments, then exits.
410			***************************************************************************/
411
412			void usage(){
413			(void)fprintf(stdout,
414			"\n"
415			"The proper usage is: %s [options] <input_file>\n"
416			"\n"
417			"Options:\n"
418			"\n"
419			" short:\n"
420			" ------\n"
421			" -o <name> The output prefix\n"
422			" -n <nBins> Set the number of bins in the Histogram.\n"
423			" *Defaults to 100\n"
424			" -l <maxLength> set the maximum value of r\n"
425			" *Defaults to 1/2 smallest length of first frame.\n"
426			" -s Turn on separate output files\n"
427			" *Defaults to single output file.\n"
428			"\n"
429			" long:\n"
430			" -----\n"
431			" --gofr <atom1> <atom2> g(r) for atom1 and atom2\n"
432			" *note: \"_ALL_\" matches all atoms/n"
433			" --version displays the version number\n"
434			" --help displays this help message.\n"
435
436			"\n"
437			"\n",
438			programName);
439			}