/* getsym.f -- translated by f2c (version 19950314). You must link the resulting object file with the libraries: -lF77 -lI77 -lm (in that order) */ #include "f2c.h" /* Common Block Declarations */ struct { char argz[512]; } argz_; #define argz_1 argz_ struct { char keywrd[80]; } keywrd_; #define keywrd_1 keywrd_ struct { integer ndep, locpar[258], idepfn[258], locdep[258]; } geosym_; #define geosym_1 geosym_ /* Table of constant values */ static integer c__1 = 1; /* Subroutine */ int getsym_(void) { /* Initialized data */ static char text[60*18] = " BOND LENGTH IS SET EQUAL TO THE REFERENCE" " BOND LENGTH " " BOND ANGLE IS SET EQUAL TO THE REFERENCE " "BOND ANGLE " " DIHEDRAL ANGLE IS SET EQUAL TO THE REFERENCE D" "IHEDRAL ANGLE" " DIHEDRAL ANGLE VARIES AS 90 DEGREES - REFERENC" "E DIHEDRAL " " DIHEDRAL ANGLE VARIES AS 90 DEGREES + REFERENCE" " DIHEDRAL " " DIHEDRAL ANGLE VARIES AS 120 DEGREES - REFERENCE " "DIHEDRAL " " DIHEDRAL ANGLE VARIES AS 120 DEGREES + REFERENCE D" "IHEDRAL " " DIHEDRAL ANGLE VARIES AS 180 DEGREES - REFERENCE DI" "HEDRAL " " DIHEDRAL ANGLE VARIES AS 180 DEGREES + REFERENCE DIH" "EDRAL " " DIHEDRAL ANGLE VARIES AS 240 DEGREES - REFERENCE DIHE" "DRAL " " DIHEDRAL ANGLE VARIES AS 240 DEGREES + REFERENCE DIHED" "RAL " " DIHEDRAL ANGLE VARIES AS 270 DEGREES - REFERENCE DIHEDR" "AL " " DIHEDRAL ANGLE VARIES AS 270 DEGREES - REFERENCE DIHEDRA" "L " " DIHEDRAL ANGLE VARIES AS - REFERENCE DIHEDRAL " " " " BOND LENGTH VARIES AS HALF THE REFERENCE BOND LENGTH " " BOND ANGLE VARIES AS HALF THE REFERENCE BOND ANGLE " " BOND ANGLE VARIES AS 180 DEGREES - REFERENCE BOND ANGLE " " THE USER HAS TO SUPPLY THIS FUNCTION IN DEPVAR "; /* Format strings */ static char fmt_10[] = "(///5x,\002PARAMETER DEPENDENCE DATA\002//\002 " " REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)\002)"; static char fmt_60[] = "(i13,i19,i14,20i3)"; static char fmt_80[] = "(/10x,\002 DESCRIPTIONS OF THE FUNCTIONS USE" "D\002,/)"; static char fmt_110[] = "(i4,5x,a)"; /* System generated locals */ integer i__1; /* Builtin functions */ integer s_wsfe(cilist *), e_wsfe(void), s_rsfe(cilist *), do_fio(integer * , char *, ftnlen), e_rsfe(void); /* Local variables */ static char line[80]; static integer i, j; static doublereal value[40]; static integer ll; extern /* Subroutine */ int nuchar_(char *, doublereal *, integer *, ftnlen); static integer ivalue[40], nvalue; /* Fortran I/O blocks */ static cilist io___2 = { 0, 6, 0, fmt_10, 0 }; static cilist io___3 = { 0, 5, 1, "(A)", 0 }; static cilist io___10 = { 0, 6, 0, fmt_60, 0 }; static cilist io___12 = { 0, 6, 0, fmt_80, 0 }; static cilist io___13 = { 0, 6, 0, fmt_110, 0 }; /* COMDECK SIZES */ /************************************************************************ ****/ /* THIS FILE CONTAINS ALL THE ARRAY SIZES FOR USE IN MOPAC. **/ /* **/ /* THERE ARE ONLY PARAMETERS THAT THE PROGRAMMER NEED SET: **/ /* MAXHEV = MAXIMUM NUMBER OF HEAVY ATOMS (HEAVY: NON-HYDROGEN ATOMS) **/ /* MAXLIT = MAXIMUM NUMBER OF HYDROGEN ATOMS. **/ /* MAXTIM = DEFAULT TIME FOR A JOB. (SECONDS) **/ /* MAXDMP = DEFAULT TIME FOR AUTOMATIC RESTART FILE GENERATION (SECS) **/ /* **/ /* **/ /************************************************************************ ****/ /* **/ /* THE FOLLOWING CODE DOES NOT NEED TO BE ALTERED BY THE PROGRAMMER **/ /* **/ /************************************************************************ ****/ /* **/ /* ALL OTHER PARAMETERS ARE DERIVED FUNCTIONS OF THESE TWO PARAMETERS **/ /* **/ /* NAME DEFINITION **/ /* NUMATM MAXIMUM NUMBER OF ATOMS ALLOWED. **/ /* MAXORB MAXIMUM NUMBER OF ORBITALS ALLOWED. **/ /* MAXPAR MAXIMUM NUMBER OF PARAMETERS FOR OPTIMISATION. **/ /* N2ELEC MAXIMUM NUMBER OF TWO ELECTRON INTEGRALS ALLOWED. **/ /* MPACK AREA OF LOWER HALF TRIANGLE OF DENSITY MATRIX. **/ /* MORB2 SQUARE OF THE MAXIMUM NUMBER OF ORBITALS ALLOWED. **/ /* MAXHES AREA OF HESSIAN MATRIX **/ /************************************************************************ ****/ /************************************************************************ ****/ /* FOR SHORT VERSION USE LINE WITH NMECI=1, FOR LONG VERSION USE LINE **/ /* WITH NMECI=10 **/ /************************************************************************ ****/ /* PARAMETER (NMECI=1, NPULAY=1) */ /************************************************************************ ****/ /* DECK MOPAC */ /* next line added for Unix implementation for command line arguments */ /* *********************************************************************** */ /* GETSYM READS IN THE SYMMETRY DEPENDENCE RELATIONSHIPS. */ /* ON EXIT NDEP = NUMBER OF SYMMETRY RELATIONS. */ /* LOCPAR = ARRAY OF REFERENCE FUNCTION INDICES. */ /* IDEPFN = ARRAY OF REFERENCE ATOM LOCATIONS. */ /* LOCDEP = ARRAY OF DEPENDENT ATOM LOCATIONS. */ /* *********************************************************************** */ /* LOCDEP IS THE ATOM WHOSE COORDINATES DEPEND ON THE COORDINATES OF */ /* LOCPAR. */ /* LOCPAR IS THE ATOM WHOSE COORDINATES ARE USED TO CALCULATE THOSE */ /* OF LOCDEP */ /* IDEPFN POINTS TO THE PARTICULAR FUNCTION TO BE USED (SEE NDDO) */ /* *********************************************************************** */ /* TITLE OUTPUT */ s_wsfe(&io___2); e_wsfe(); /* INPUT SYMMETRY : FUNCTION, REFERANCE PARAMETER, AND DEPENDENT ATOMS */ geosym_1.ndep = 0; L20: i__1 = s_rsfe(&io___3); if (i__1 != 0) { goto L70; } i__1 = do_fio(&c__1, line, 80L); if (i__1 != 0) { goto L70; } i__1 = e_rsfe(); if (i__1 != 0) { goto L70; } nuchar_(line, value, &nvalue, 80L); /* INTEGER VALUES */ i__1 = nvalue; for (i = 1; i <= i__1; ++i) { /* L30: */ ivalue[i - 1] = (integer) value[i - 1]; } /* FILL THE LOCDEP ARRAY */ if (nvalue == 0 || ivalue[2] == 0) { goto L70; } i__1 = nvalue; for (i = 3; i <= i__1; ++i) { if (ivalue[i - 1] == 0) { goto L50; } ++geosym_1.ndep; geosym_1.locdep[geosym_1.ndep - 1] = ivalue[i - 1]; geosym_1.locpar[geosym_1.ndep - 1] = ivalue[0]; geosym_1.idepfn[geosym_1.ndep - 1] = ivalue[1]; /* L40: */ } L50: ll = i - 1; s_wsfe(&io___10); do_fio(&c__1, (char *)&ivalue[0], (ftnlen)sizeof(integer)); do_fio(&c__1, (char *)&ivalue[1], (ftnlen)sizeof(integer)); i__1 = ll; for (j = 3; j <= i__1; ++j) { do_fio(&c__1, (char *)&ivalue[j - 1], (ftnlen)sizeof(integer)); } e_wsfe(); goto L20; /* CLEAN UP */ L70: s_wsfe(&io___12); e_wsfe(); for (j = 1; j <= 18; ++j) { i__1 = geosym_1.ndep; for (i = 1; i <= i__1; ++i) { if (geosym_1.idepfn[i - 1] == j) { goto L100; } /* L90: */ } goto L120; L100: s_wsfe(&io___13); do_fio(&c__1, (char *)&j, (ftnlen)sizeof(integer)); do_fio(&c__1, text + (j - 1) * 60, 60L); e_wsfe(); L120: ; } return 0; } /* getsym_ */