[ViewVC] Diff of: group/trunk/OOPSE-1.0/libBASS/Globals.cpp

Comparing trunk/OOPSE-1.0/libBASS/Globals.cpp (file contents):
Revision 1334 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs.
Revision 1435 by tim, Thu Jul 29 18:16:16 2004 UTC

#	Line 73 \| Line 73 \| Globals::Globals(){
73		#define G_FORCEFIELD_VARIANT 52
74
75		Globals::Globals(){
76	<
76	>	initalize();
77	>	}
78	>
79	>	Globals::~Globals(){
80		int i;
81
82	+	for( i=0; i<hash_size; i++ ){
83	+	if( command_table[i] != NULL ) delete command_table[i];
84	+	}
85	+	delete[] command_table;
86	+
87	+	if( components != NULL ){
88	+	for( i=0; i<n_components; i++ ) delete components[i];
89	+	delete[] components;
90	+	}
91	+	}
92	+
93	+	void Globals::initalize(){
94	+	int i;
95	+
96		hash_size = 23;
97		hash_shift = 4;
98
#	Line 83 \| Line 100 \| Globals::Globals(){
100
101		command_table = new LinkedCommand*[hash_size];
102		for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
103	<
103	>
104		addHash( "forceField", G_FORCEFIELD );
105		addHash( "nComponents", G_NCOMPONENTS );
106		addHash( "targetTemp", G_TARGETTEMP );
107		addHash( "ensemble", G_ENSEMBLE );
108	<
108	>
109		addHash( "dt", G_DT );
110		addHash( "runTime", G_RUNTIME );
111	<
111	>
112		addHash( "initialConfig", G_INITIALCONFIG );
113		addHash( "finalConfig", G_FINALCONFIG );
114		addHash( "nMol", G_NMOL );
#	Line 123 \| Line 140 \| Globals::Globals(){
140		addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE);
141		addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE);
142		addHash( "minimizer", G_MINIMIZER);
143	<	addHash( "minMaxIter", G_MIN_MAXITER);
144	<	addHash( "minWriteFrq", G_MIN_WRITEFRQ);
145	<	addHash( "minStepSize", G_MIN_STEPSIZE);
146	<	addHash( "minFTol", G_MIN_FTOL);
147	<	addHash( "minGTol", G_MIN_GTOL);
148	<	addHash( "minLSTol", G_MIN_LSTOL);
149	<	addHash( "minLSMaxIter", G_MIN_LSMAXITER);
143	>	addHash( "minimizerMaxIter", G_MIN_MAXITER);
144	>	addHash( "minimizerWriteFrq", G_MIN_WRITEFRQ);
145	>	addHash( "minimizerStepSize", G_MIN_STEPSIZE);
146	>	addHash( "minimizerFTol", G_MIN_FTOL);
147	>	addHash( "minimizerGTol", G_MIN_GTOL);
148	>	addHash( "minimizerLSTol", G_MIN_LSTOL);
149	>	addHash( "minimizerLSMaxIter", G_MIN_LSMAXITER);
150		addHash( "zconsGap", G_ZCONSGAP);
151		addHash( "zconsFixtime", G_ZCONSFIXTIME);
152		addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
#	Line 198 \| Line 215 \| Globals::Globals(){
215
216		}
217
201	–	Globals::~Globals(){
202	–	int i;
203	–
204	–	for( i=0; i<hash_size; i++ ){
205	–	if( command_table[i] != NULL ) delete command_table[i];
206	–	}
207	–	delete[] command_table;
208	–
209	–	if( components != NULL ){
210	–	for( i=0; i<n_components; i++ ) delete components[i];
211	–	delete[] components;
212	–	}
213	–	}
214	–
218		int Globals::newComponent( event* the_event ){
219
220		current_component = new Component;
#	Line 222 \| Line 225 \| *int Globals::newComponent( event the_event ){**
225		components[index] = current_component;
226		else{
227		if( have_n_components ){
228	<	sprintf( err, "Globals error, %d out of nComponents range",
228	>	sprintf( err, "meta-data parsing error: %d out of nComponents range",
229		index );
230		the_event->err_msg = strdup( err );
231		return 0;
232		}
233		else{
234	<	the_event->err_msg = strdup("Globals error, nComponents not given before"
235	<	"first component declaration." );
234	>	the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
235	>	" first component declaration." );
236		return 0;
237		}
238		}
#	Line 291 \| Line 294 \| *int Globals::newZconstraint( event the_event ){**
294		zConstraints[index] = current_zConstraint;
295		else{
296		if( have_n_zConstraints ){
297	<	sprintf( err, "Globals error, %d out of nZconstraints range",
297	>	sprintf( err, "meta-data parsing error: %d out of nZconstraints range",
298		index );
299		the_event->err_msg = strdup( err );
300		return 0;
301		}
302		else{
303	<	the_event->err_msg = strdup("Globals error, nZconstraints"
303	>	the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
304		" not given before"
305		" first zConstraint declaration." );
306		return 0;
#	Line 372 \| Line 375 \| *int Globals::globalAssign( event the_event ){**
375		}
376
377		the_event->err_msg =
378	<	strdup( "Global error. forceField was not a string assignment.\n" );
378	>	strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
379		return 0;
380		break;
381
382		case G_NCOMPONENTS:
383		if( the_type == STRING ){
384		the_event->err_msg =
385	<	strdup("Global error. nComponents is not a double or an int.\n" );
385	>	strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
386		return 0;
387		}
388
#	Line 401 \| Line 404 \| *int Globals::globalAssign( event the_event ){**
404		case G_NZCONSTRAINTS:
405		if( the_type == STRING ){
406		the_event->err_msg =
407	<	strdup("Global error. nZconstraints is not a double or an int.\n" );
407	>	strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
408		return 0;
409		}
410
#	Line 425 \| Line 428 \| *int Globals::globalAssign( event the_event ){**
428
429		case STRING:
430		the_event->err_msg =
431	<	strdup( "Global error. targetTemp is not a double or int.\n" );
431	>	strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
432		return 0;
433		break;
434
#	Line 443 \| Line 446 \| *int Globals::globalAssign( event the_event ){**
446
447		default:
448		the_event->err_msg =
449	<	strdup( "Global error. targetTemp unrecognized.\n" );
449	>	strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
450		return 0;
451		break;
452		}
#	Line 454 \| Line 457 \| *int Globals::globalAssign( event the_event ){**
457
458		case STRING:
459		the_event->err_msg =
460	<	strdup( "Global error. orthoBoxTolerance is not a double or int.\n" );
460	>	strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
461		return 0;
462		break;
463
#	Line 486 \| Line 489 \| *int Globals::globalAssign( event the_event ){**
489		}
490
491		the_event->err_msg =
492	<	strdup( "Global error. ensemble was not assigned to a string\n" );
492	>	strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
493		return 0;
494		break;
495
#	Line 497 \| Line 500 \| *int Globals::globalAssign( event the_event ){**
500		}
501
502		the_event->err_msg =
503	<	strdup( "Global error. mixing rule was not assigned to a string\n" );
503	>	strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
504		return 0;
505		break;
506
#	Line 506 \| Line 509 \| *int Globals::globalAssign( event the_event ){**
509
510		case STRING:
511		the_event->err_msg =
512	<	strdup( "Global error. dt is not a double or int.\n" );
512	>	strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
513		return 0;
514		break;
515
#	Line 524 \| Line 527 \| *int Globals::globalAssign( event the_event ){**
527
528		default:
529		the_event->err_msg =
530	<	strdup( "Global error. dt unrecognized.\n" );
530	>	strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
531		return 0;
532		break;
533		}
#	Line 535 \| Line 538 \| *int Globals::globalAssign( event the_event ){**
538
539		case STRING:
540		the_event->err_msg =
541	<	strdup( "Global error. runTime is not a double or int.\n" );
541	>	strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
542		return 0;
543		break;
544
#	Line 553 \| Line 556 \| *int Globals::globalAssign( event the_event ){**
556
557		default:
558		the_event->err_msg =
559	<	strdup( "Global error. runTime unrecognized.\n" );
559	>	strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
560		return 0;
561		break;
562		}
#	Line 567 \| Line 570 \| *int Globals::globalAssign( event the_event ){**
570		}
571
572		the_event->err_msg =
573	<	strdup( "Global error. initialConfig was not a string assignment.\n" );
573	>	strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
574		return 0;
575		break;
576
#	Line 579 \| Line 582 \| *int Globals::globalAssign( event the_event ){**
582		}
583
584		the_event->err_msg =
585	<	strdup( "Global error. finalConfig was not a string assignment.\n" );
585	>	strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
586		return 0;
587		break;
588
#	Line 588 \| Line 591 \| *int Globals::globalAssign( event the_event ){**
591
592		case STRING:
593		the_event->err_msg =
594	<	strdup( "Global error. nMol is not a double or int.\n" );
594	>	strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
595		return 0;
596		break;
597
#	Line 606 \| Line 609 \| *int Globals::globalAssign( event the_event ){**
609
610		default:
611		the_event->err_msg =
612	<	strdup( "Global error. nMol unrecognized.\n" );
612	>	strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
613		return 0;
614		break;
615		}
#	Line 617 \| Line 620 \| *int Globals::globalAssign( event the_event ){**
620
621		case STRING:
622		the_event->err_msg =
623	<	strdup( "Global error. density is not a double or int.\n" );
623	>	strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
624		return 0;
625		break;
626
#	Line 635 \| Line 638 \| *int Globals::globalAssign( event the_event ){**
638
639		default:
640		the_event->err_msg =
641	<	strdup( "Global error. density unrecognized.\n" );
641	>	strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
642		return 0;
643		break;
644		}
#	Line 646 \| Line 649 \| *int Globals::globalAssign( event the_event ){**
649
650		case STRING:
651		the_event->err_msg =
652	<	strdup( "Global error. box is not a double or int.\n" );
652	>	strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
653		return 0;
654		break;
655
#	Line 664 \| Line 667 \| *int Globals::globalAssign( event the_event ){**
667
668		default:
669		the_event->err_msg =
670	<	strdup( "Global error. box unrecognized.\n" );
670	>	strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
671		return 0;
672		break;
673		}
#	Line 675 \| Line 678 \| *int Globals::globalAssign( event the_event ){**
678
679		case STRING:
680		the_event->err_msg =
681	<	strdup( "Global error. boxX is not a double or int.\n" );
681	>	strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
682		return 0;
683		break;
684
#	Line 693 \| Line 696 \| *int Globals::globalAssign( event the_event ){**
696
697		default:
698		the_event->err_msg =
699	<	strdup( "Global error. boxX unrecognized.\n" );
699	>	strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
700		return 0;
701		break;
702		}
#	Line 704 \| Line 707 \| *int Globals::globalAssign( event the_event ){**
707
708		case STRING:
709		the_event->err_msg =
710	<	strdup( "Global error. boxY is not a double or int.\n" );
710	>	strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
711		return 0;
712		break;
713
#	Line 722 \| Line 725 \| *int Globals::globalAssign( event the_event ){**
725
726		default:
727		the_event->err_msg =
728	<	strdup( "Global error. boxY unrecognized.\n" );
728	>	strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
729		return 0;
730		break;
731		}
#	Line 733 \| Line 736 \| *int Globals::globalAssign( event the_event ){**
736
737		case STRING:
738		the_event->err_msg =
739	<	strdup( "Global error. boxZ is not a double or int.\n" );
739	>	strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
740		return 0;
741		break;
742
#	Line 751 \| Line 754 \| *int Globals::globalAssign( event the_event ){**
754
755		default:
756		the_event->err_msg =
757	<	strdup( "Global error. boxZ unrecognized.\n" );
757	>	strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
758		return 0;
759		break;
760		}
#	Line 762 \| Line 765 \| *int Globals::globalAssign( event the_event ){**
765
766		case STRING:
767		the_event->err_msg =
768	<	strdup( "Global error. sampleTime is not a double or int.\n" );
768	>	strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
769		return 0;
770		break;
771
#	Line 780 \| Line 783 \| *int Globals::globalAssign( event the_event ){**
783
784		default:
785		the_event->err_msg =
786	<	strdup( "Global error. sampleTime unrecognized.\n" );
786	>	strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
787		return 0;
788		break;
789		}
#	Line 791 \| Line 794 \| *int Globals::globalAssign( event the_event ){**
794
795		case STRING:
796		the_event->err_msg =
797	<	strdup( "Global error. statusTime is not a double or int.\n" );
797	>	strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
798		return 0;
799		break;
800
#	Line 809 \| Line 812 \| *int Globals::globalAssign( event the_event ){**
812
813		default:
814		the_event->err_msg =
815	<	strdup( "Global error. statusTime unrecognized.\n" );
815	>	strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
816		return 0;
817		break;
818		}
#	Line 820 \| Line 823 \| *int Globals::globalAssign( event the_event ){**
823
824		case STRING:
825		the_event->err_msg =
826	<	strdup( "Global error. resetTime is not a double or int.\n" );
826	>	strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
827		return 0;
828		break;
829
#	Line 838 \| Line 841 \| *int Globals::globalAssign( event the_event ){**
841
842		default:
843		the_event->err_msg =
844	<	strdup( "Global error. resetTime unrecognized.\n" );
844	>	strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
845		return 0;
846		break;
847		}
#	Line 849 \| Line 852 \| *int Globals::globalAssign( event the_event ){**
852
853		case STRING:
854		the_event->err_msg =
855	<	strdup( "Global error. thermalTime is not a double or int.\n" );
855	>	strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
856		return 0;
857		break;
858
#	Line 867 \| Line 870 \| *int Globals::globalAssign( event the_event ){**
870
871		default:
872		the_event->err_msg =
873	<	strdup( "Global error. thermalTime unrecognized.\n" );
873	>	strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
874		return 0;
875		break;
876		}
#	Line 878 \| Line 881 \| *int Globals::globalAssign( event the_event ){**
881
882		case STRING:
883		the_event->err_msg =
884	<	strdup( "Global error. cutoffRadius is not a double or int.\n" );
884	>	strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
885		return 0;
886		break;
887
#	Line 896 \| Line 899 \| *int Globals::globalAssign( event the_event ){**
899
900		default:
901		the_event->err_msg =
902	<	strdup( "Global error. cutoffRadius unrecognized.\n" );
902	>	strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
903		return 0;
904		break;
905		}
#	Line 907 \| Line 910 \| *int Globals::globalAssign( event the_event ){**
910
911		case STRING:
912		the_event->err_msg =
913	<	strdup( "Global error. switchingRadius is not a double or int.\n" );
913	>	strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
914		return 0;
915		break;
916
#	Line 925 \| Line 928 \| *int Globals::globalAssign( event the_event ){**
928
929		default:
930		the_event->err_msg =
931	<	strdup( "Global error. switchingRadius unrecognized.\n" );
931	>	strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
932		return 0;
933		break;
934		}
#	Line 936 \| Line 939 \| *int Globals::globalAssign( event the_event ){**
939
940		case STRING:
941		the_event->err_msg =
942	<	strdup( "Global error. dielectric is not a double or int.\n" );
942	>	strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
943		return 0;
944		break;
945
#	Line 954 \| Line 957 \| *int Globals::globalAssign( event the_event ){**
957
958		default:
959		the_event->err_msg =
960	<	strdup( "Global error. dielectric unrecognized.\n" );
960	>	strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
961		return 0;
962		break;
963		}
#	Line 967 \| Line 970 \| *int Globals::globalAssign( event the_event ){**
970		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
971		else{
972		the_event->err_msg =
973	<	strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
973	>	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
974		return 0;
975		}
976		have_tempSet = 1;
#	Line 975 \| Line 978 \| *int Globals::globalAssign( event the_event ){**
978		}
979
980		the_event->err_msg =
981	<	strdup( "Global error. tempSet was not \"true\" or \"false\".\n" );
981	>	strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
982		return 0;
983		break;
984
#	Line 986 \| Line 989 \| *int Globals::globalAssign( event the_event ){**
989		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
990		else{
991		the_event->err_msg =
992	<	strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" );
992	>	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
993		return 0;
994		}
995		return 1;
996		}
997
998		the_event->err_msg =
999	<	strdup( "Global error. useInitTime was not \"true\" or \"false\".\n" );
999	>	strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
1000		return 0;
1001		break;
1002
#	Line 1006 \| Line 1009 \| *int Globals::globalAssign( event the_event ){**
1009		useInitXSstate = 0;
1010		else{
1011		the_event->err_msg =
1012	<	strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" );
1012	>	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1013		return 0;
1014		}
1015		return 1;
1016		}
1017
1018		the_event->err_msg =
1019	<	strdup( "Global error. useInitExtendedSystemState was not \"true\" or \"false\".\n" );
1019	>	strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
1020		return 0;
1021		break;
1022
#	Line 1024 \| Line 1027 \| *int Globals::globalAssign( event the_event ){**
1027		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
1028		else{
1029		the_event->err_msg =
1030	<	strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1030	>	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1031		return 0;
1032		}
1033		return 1;
1034		}
1035
1036		the_event->err_msg =
1037	<	strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1037	>	strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1038		return 0;
1039		break;
1040
#	Line 1042 \| Line 1045 \| *int Globals::globalAssign( event the_event ){**
1045		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1046		else{
1047		the_event->err_msg =
1048	<	strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
1048	>	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1049		return 0;
1050		}
1051		return 1;
1052		}
1053
1054		the_event->err_msg =
1055	<	strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
1055	>	strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1056		return 0;
1057		break;
1058
#	Line 1058 \| Line 1061 \| *int Globals::globalAssign( event the_event ){**
1061
1062		case STRING:
1063		the_event->err_msg =
1064	<	strdup( "Global error. targetPressure is not a double or int.\n" );
1064	>	strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
1065		return 0;
1066		break;
1067
#	Line 1076 \| Line 1079 \| *int Globals::globalAssign( event the_event ){**
1079
1080		default:
1081		the_event->err_msg =
1082	<	strdup( "Global error. targetPressure unrecognized.\n" );
1082	>	strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
1083		return 0;
1084		break;
1085		}
#	Line 1087 \| Line 1090 \| *int Globals::globalAssign( event the_event ){**
1090
1091		case STRING:
1092		the_event->err_msg =
1093	<	strdup( "Global error. tauThermostat is not a double or int.\n" );
1093	>	strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
1094		return 0;
1095		break;
1096
#	Line 1105 \| Line 1108 \| *int Globals::globalAssign( event the_event ){**
1108
1109		default:
1110		the_event->err_msg =
1111	<	strdup( "Global error. tauThermostat unrecognized.\n" );
1111	>	strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
1112		return 0;
1113		break;
1114		}
#	Line 1116 \| Line 1119 \| *int Globals::globalAssign( event the_event ){**
1119
1120		case STRING:
1121		the_event->err_msg =
1122	<	strdup( "Global error. tauBarostat is not a double or int.\n" );
1122	>	strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
1123		return 0;
1124		break;
1125
#	Line 1134 \| Line 1137 \| *int Globals::globalAssign( event the_event ){**
1137
1138		default:
1139		the_event->err_msg =
1140	<	strdup( "Global error. tauBarostat unrecognized.\n" );
1140	>	strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
1141		return 0;
1142		break;
1143		}
#	Line 1145 \| Line 1148 \| *int Globals::globalAssign( event the_event ){**
1148
1149		case STRING:
1150		the_event->err_msg =
1151	<	strdup( "Global error. zcons_time is not a double or int.\n" );
1151	>	strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
1152		return 0;
1153		break;
1154
#	Line 1163 \| Line 1166 \| *int Globals::globalAssign( event the_event ){**
1166
1167		default:
1168		the_event->err_msg =
1169	<	strdup( "Global error. zcons_time unrecognized.\n" );
1169	>	strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
1170		return 0;
1171		break;
1172		}
#	Line 1174 \| Line 1177 \| *int Globals::globalAssign( event the_event ){**
1177
1178		case STRING:
1179		the_event->err_msg =
1180	<	strdup( "Global error. zcons_tol is not a double or int.\n" );
1180	>	strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
1181		return 0;
1182		break;
1183
#	Line 1192 \| Line 1195 \| *int Globals::globalAssign( event the_event ){**
1195
1196		default:
1197		the_event->err_msg =
1198	<	strdup( "Global error. zcons_ol unrecognized.\n" );
1198	>	strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
1199		return 0;
1200		break;
1201		}
#	Line 1214 \| Line 1217 \| *int Globals::globalAssign( event the_event ){**
1217
1218		case DOUBLE:
1219		the_event->err_msg =
1220	<	strdup( "Global error. zconsForcePolicy is not a double or int.\n" );
1220	>	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1221		return 0;
1222		break;
1223
1224		case INT:
1225		the_event->err_msg =
1226	<	strdup( "Global error. zconsForcePolicy is not a double or int.\n" );
1226	>	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
1227		return 0;
1228		break;
1229
1230		default:
1231		the_event->err_msg =
1232	<	strdup( "Global error. zconsForcePolicy unrecognized.\n" );
1232	>	strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
1233		return 0;
1234		break;
1235		}
#	Line 1237 \| Line 1240 \| *int Globals::globalAssign( event the_event ){**
1240
1241		case STRING:
1242		the_event->err_msg =
1243	<	strdup( "Global error. zcons_gap is not a double or int.\n" );
1243	>	strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
1244		return 0;
1245		break;
1246
#	Line 1255 \| Line 1258 \| *int Globals::globalAssign( event the_event ){**
1258
1259		default:
1260		the_event->err_msg =
1261	<	strdup( "Global error. zcons_gap unrecognized.\n" );
1261	>	strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
1262		return 0;
1263		break;
1264		}
#	Line 1266 \| Line 1269 \| *int Globals::globalAssign( event the_event ){**
1269
1270		case STRING:
1271		the_event->err_msg =
1272	<	strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1272	>	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
1273		return 0;
1274		break;
1275
#	Line 1284 \| Line 1287 \| *int Globals::globalAssign( event the_event ){**
1287
1288		default:
1289		the_event->err_msg =
1290	<	strdup( "Global error. zcons_fixtime unrecognized.\n" );
1290	>	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
1291		return 0;
1292		break;
1293		}
#	Line 1295 \| Line 1298 \| *int Globals::globalAssign( event the_event ){**
1298
1299		case STRING:
1300		the_event->err_msg =
1301	<	strdup( "Global error. zcons_fixtime is not an int.\n" );
1301	>	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" );
1302		return 0;
1303		break;
1304
1305		case DOUBLE:
1306		the_event->err_msg =
1307	<	strdup( "Global error. zcons_fixtime is not an int.\n" );
1307	>	strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an int.\n" );
1308		return 0;
1309		break;
1310
#	Line 1313 \| Line 1316 \| *int Globals::globalAssign( event the_event ){**
1316
1317		default:
1318		the_event->err_msg =
1319	<	strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1319	>	strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
1320		return 0;
1321		break;
1322		}
#	Line 1334 \| Line 1337 \| *int Globals::globalAssign( event the_event ){**
1337
1338		case DOUBLE:
1339		the_event->err_msg =
1340	<	strdup( "Global error. minimizer_name is not a double or int.\n" );
1340	>	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1341		return 0;
1342		break;
1343
1344		case INT:
1345		the_event->err_msg =
1346	<	strdup( "Global error. minimizer_name is not a double or int.\n" );
1346	>	strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
1347		return 0;
1348		break;
1349
1350		default:
1351		the_event->err_msg =
1352	<	strdup( "Global error. minimizer_name unrecognized.\n" );
1352	>	strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
1353		return 0;
1354		break;
1355		}
#	Line 1357 \| Line 1360 \| *int Globals::globalAssign( event the_event ){**
1360
1361		case STRING:
1362		the_event->err_msg =
1363	<	strdup( "Global error. minimizer_maxiteration is not a double or int.\n" );
1363	>	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
1364		return 1;
1365		break;
1366
#	Line 1375 \| Line 1378 \| *int Globals::globalAssign( event the_event ){**
1378
1379		default:
1380		the_event->err_msg =
1381	<	strdup( "Global error. minimizer_maxiteration unrecognized.\n" );
1381	>	strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
1382		return 0;
1383		break;
1384		}
#	Line 1386 \| Line 1389 \| *int Globals::globalAssign( event the_event ){**
1389
1390		case STRING:
1391		the_event->err_msg =
1392	<	strdup( "Global error. minimizer_writefrq is not a double or int.\n" );
1392	>	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not a double or int.\n" );
1393		return 1;
1394		break;
1395
#	Line 1404 \| Line 1407 \| *int Globals::globalAssign( event the_event ){**
1407
1408		default:
1409		the_event->err_msg =
1410	<	strdup( "Global error. minimizer_writefrq unrecognized.\n" );
1410	>	strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
1411		return 0;
1412		break;
1413		}
#	Line 1415 \| Line 1418 \| *int Globals::globalAssign( event the_event ){**
1418
1419		case STRING:
1420		the_event->err_msg =
1421	<	strdup( "Global error. minimizer_resetfrq is not a double or int.\n" );
1421	>	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
1422		return 1;
1423		break;
1424
#	Line 1433 \| Line 1436 \| *int Globals::globalAssign( event the_event ){**
1436
1437		default:
1438		the_event->err_msg =
1439	<	strdup( "Global error. minimizer_resetfrq unrecognized.\n" );
1439	>	strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
1440		return 0;
1441		break;
1442		}
#	Line 1444 \| Line 1447 \| *int Globals::globalAssign( event the_event ){**
1447
1448		case STRING:
1449		the_event->err_msg =
1450	<	strdup( "Global error. minimizer_ftol is not a double or int.\n" );
1450	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
1451		return 1;
1452		break;
1453
#	Line 1462 \| Line 1465 \| *int Globals::globalAssign( event the_event ){**
1465
1466		default:
1467		the_event->err_msg =
1468	<	strdup( "Global error. minimizer_ftol unrecognized.\n" );
1468	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
1469		return 0;
1470		break;
1471		}
#	Line 1473 \| Line 1476 \| *int Globals::globalAssign( event the_event ){**
1476
1477		case STRING:
1478		the_event->err_msg =
1479	<	strdup( "Global error. minimizer_gtol is not a double or int.\n" );
1479	>	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
1480		return 1;
1481		break;
1482
#	Line 1491 \| Line 1494 \| *int Globals::globalAssign( event the_event ){**
1494
1495		default:
1496		the_event->err_msg =
1497	<	strdup( "Global error. minimizer_gtol unrecognized.\n" );
1497	>	strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
1498		return 0;
1499		break;
1500		}
#	Line 1502 \| Line 1505 \| *int Globals::globalAssign( event the_event ){**
1505
1506		case STRING:
1507		the_event->err_msg =
1508	<	strdup( "Global error. minimizer_ls_maxiteration is not a double or int.\n" );
1508	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not a double or int.\n" );
1509		return 1;
1510		break;
1511
#	Line 1520 \| Line 1523 \| *int Globals::globalAssign( event the_event ){**
1523
1524		default:
1525		the_event->err_msg =
1526	<	strdup( "Global error. minimizer_ls_maxiteration unrecognized.\n" );
1526	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
1527		return 0;
1528		break;
1529		}
#	Line 1531 \| Line 1534 \| *int Globals::globalAssign( event the_event ){**
1534
1535		case STRING:
1536		the_event->err_msg =
1537	<	strdup( "Global error. minimizer_ls_tol is not a double or int.\n" );
1537	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
1538		return 1;
1539		break;
1540
#	Line 1549 \| Line 1552 \| *int Globals::globalAssign( event the_event ){**
1552
1553		default:
1554		the_event->err_msg =
1555	<	strdup( "Global error. minimizer_ls_tol unrecognized.\n" );
1555	>	strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
1556		return 0;
1557		break;
1558		}
#	Line 1561 \| Line 1564 \| *int Globals::globalAssign( event the_event ){**
1564
1565		case STRING:
1566		the_event->err_msg =
1567	<	strdup( "Global error. seed is not a string.\n" );
1567	>	strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1568		return 0;
1569		return 0;
1570		break;
#	Line 1580 \| Line 1583 \| *int Globals::globalAssign( event the_event ){**
1583
1584		default:
1585		the_event->err_msg =
1586	<	strdup( "Global error. seed unrecognized.\n" );
1586	>	strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
1587		return 0;
1588		break;
1589		}
#	Line 1593 \| Line 1596 \| *int Globals::globalAssign( event the_event ){**
1596		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1597		else{
1598		the_event->err_msg =
1599	<	strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1599	>	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1600		return 0;
1601		}
1602		return 1;
1603		}
1604
1605		the_event->err_msg =
1606	<	strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1606	>	strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
1607		return 0;
1608		break;
1609
#	Line 1611 \| Line 1614 \| *int Globals::globalAssign( event the_event ){**
1614		else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1615		else{
1616		the_event->err_msg =
1617	<	strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1617	>	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1618		return 0;
1619		}
1620		return 1;
1621		}
1622
1623		the_event->err_msg =
1624	<	strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1624	>	strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
1625		return 0;
1626		break;
1627
#	Line 1627 \| Line 1630 \| *int Globals::globalAssign( event the_event ){**
1630
1631		case STRING:
1632		the_event->err_msg =
1633	<	strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" );
1633	>	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
1634		return 1;
1635		break;
1636
#	Line 1645 \| Line 1648 \| *int Globals::globalAssign( event the_event ){**
1648
1649		default:
1650		the_event->err_msg =
1651	<	strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" );
1651	>	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
1652		return 0;
1653		break;
1654		}
#	Line 1656 \| Line 1659 \| *int Globals::globalAssign( event the_event ){**
1659
1660		case STRING:
1661		the_event->err_msg =
1662	<	strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" );
1662	>	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
1663		return 1;
1664		break;
1665
#	Line 1674 \| Line 1677 \| *int Globals::globalAssign( event the_event ){**
1677
1678		default:
1679		the_event->err_msg =
1680	<	strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" );
1680	>	strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
1681		return 0;
1682		break;
1683		}
#	Line 1687 \| Line 1690 \| *int Globals::globalAssign( event the_event ){**
1690		}
1691
1692		the_event->err_msg =
1693	<	strdup( "Global error. forceFieldVariant was not a string assignment.\n" );
1693	>	strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
1694		return 0;
1695		break;
1696		// add more token cases here.
#	Line 1698 \| Line 1701 \| *int Globals::globalAssign( event the_event ){**
1701
1702		case STRING:
1703		sprintf( err,
1704	<	"Global error. Unrecognized assignment:\n"
1705	<	"\t-> %s = %s\n",
1704	>	"\tUnrecognized assignment:\n"
1705	>	"\t\t-> %s = %s\n",
1706		lhs, the_event->evt.asmt.rhs.sval );
1707		break;
1708
1709		case DOUBLE:
1710		sprintf( err,
1711	<	"Global error. Unrecognized assignment:\n"
1712	<	"\t-> %s = %lf\n",
1711	>	"\tUnrecognized assignment:\n"
1712	>	"\t\t-> %s = %lf\n",
1713		lhs, the_event->evt.asmt.rhs.dval );
1714		break;
1715
1716		case INT:
1717		sprintf( err,
1718	<	"Global error. Unrecognized assignment:\n"
1719	<	"\t-> %s = %d\n",
1718	>	"\tUnrecognized assignment:\n"
1719	>	"\t\t-> %s = %d\n",
1720		lhs, the_event->evt.asmt.rhs.ival );
1721		break;
1722
1723		default:
1724		sprintf( err,
1725	<	"Global error. Unrecognized assignment:\n"
1726	<	"\t-> %s = ?\n",
1725	>	"\tUnrecognized assignment:\n"
1726	>	"\t\t-> %s = ?\n",
1727		lhs );
1728		break;
1729		}
#	Line 1734 \| Line 1737 \| *char Globals::checkMe( void ){**
1737		char err[300];
1738		short int have_err = 0;
1739
1740	<	strcpy( err, "Global error. The following are required:\n" );
1740	>	strcpy( err, "The following required keywords are missing:\n" );
1741
1742		if( !have_force_field ){
1743	<	strcat( err, "\t->forceField\n" );
1743	>	strcat( err, "\t\t->forceField\n" );
1744		have_err= 1;
1745		}
1746
1747		if( !have_n_components ){
1748	<	strcat( err, "\t->nComponents\n" );
1748	>	strcat( err, "\t\t->nComponents\n" );
1749		have_err= 1;
1750		}
1751
1749	–	if( !have_target_temp ){
1750	–	strcat( err, "\t->targetTemp\n" );
1751	–	have_err= 1;
1752	–	}
1752
1753	<	if(!have_minimizer)
1754	<	if( !have_ensemble ){
1755	<	strcat( err, "\t->ensemble\n" );
1756	<	have_err= 1;
1753	>	if ( !have_ensemble ) {
1754	>	// I'm not doing MD:
1755	>	if ( !have_minimizer ) {
1756	>	// I'm not doing MD or minimization:
1757	>	strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
1758	>	have_err = 1;
1759	>	} else {
1760	>	// I'm a minimizer:
1761		}
1762	<
1763	<	if( !have_dt ){
1764	<	strcat( err, "\t->dt\n" );
1765	<	have_err= 1;
1762	>	} else {
1763	>	// I am doing MD:
1764	>	if( !have_dt ){
1765	>	strcat( err, "\t\t->dt (timestep in fs)\n" );
1766	>	have_err= 1;
1767	>	}
1768	>	if( !have_run_time ){
1769	>	strcat( err, "\t\t->runTime (total run time in fs)\n" );
1770	>	have_err= 1;
1771	>	}
1772		}
1773	<
1765	<	if( !have_run_time ){
1766	<	strcat( err, "\t->runTime\n" );
1767	<	have_err= 1;
1768	<	}
1769	<
1773	>
1774		if( have_err ) return strdup( err );
1775
1776		return NULL;
#	Line 1819 \| Line 1823 \| *void Globals::addHash( char text, int token ){**
1823		the_element->setValues( text, token );
1824
1825		key = hash( text );
1826	+
1827		the_element->setNext( command_table[key] );
1828		command_table[key] = the_element;
1829		}

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Comparing trunk/OOPSE-1.0/libBASS/Globals.cpp (file contents): Revision 1334 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs. Revision 1435 by tim, Thu Jul 29 18:16:16 2004 UTC

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Comparing trunk/OOPSE-1.0/libBASS/Globals.cpp (file contents):
Revision 1334 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs.
Revision 1435 by tim, Thu Jul 29 18:16:16 2004 UTC