********bugfix.32 Author: James W. Caldwell Date: 2/28/92 Programs: EDIT Severity: serious Note: This bugfix corrects bugfix.25 in some respects. Problem: New pure water (no solute) option fails; may core dump on some machines. Cause: The lnkbin file was opened when there was no solute. Also, variables were not passed correctly to a general routine from the pure water generating code. Fix: Make the following changes in doc/ edit.me and src/edit/ boxes.f and eda.f Key for context diffs (see 0README for more details): - (delete) + (add) ! (change) --------------------------------doc/edit.me: --- NEW edit.me description of line 2 input, beginning at line 94 in the file: ------------------------------------------------------------------------ - 2 - IWO , IWN , IWA, ILINK FORMAT(4I5) IWO Flag to output the coordinates for each atom = 0 coordinates will be output to unit 6. = 1 output will be suppressed IWN Flag to output non-bonded excluded lists for all atoms = 0 none (recommended) = 1 output IWA Flag to output bond, angle, and dihedral pointers = 0 none (recommended) = 1 output ILINK Flag for reading solute from lnkbin = 0 normal = 1 don't read lnkbin - pure water with no solute --------------------------------boxes.f *** OLD boxes.f --- NEW boxes.f *************** *** 522,528 C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB(NWATER,IN6,NCUBE,BOXL,OXY,HYDA,HYDB,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER BETA = 90.0E0 --- 522,528 ----- C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB(MAXWAT,IN6,NWATER,NCUBE,BOXL,OXY,HYDA,HYDB,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER BETA = 90.0E0 *************** *** 848,854 C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB(NWATER,IN6,NCUBE,BOXL,OXY,HYDA,HYDB,6) CALL CLOSC(IN6, 0) WRITE (6,1010) NWATER C --- 848,854 ----- C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB(MAXWAT,IN6,NWATER,NCUBE,BOXL,OXY,HYDA,HYDB,6) CALL CLOSC(IN6, 0) WRITE (6,1010) NWATER C --------------------------------eda.f *** OLD eda.f --- NEW eda.f *************** *** 176,185 c call amopen(in, input, 'O', 'F', 'R') c - c --- binary LINK topology file --- - c - call amopen(in2, lnkbin, 'O', 'U', 'R') - c c --- binary EDIT topology file --- c call amopen(ioutb,edtbin, 'N', 'U', 'W') --- 176,181 ----- c call amopen(in, input, 'O', 'F', 'R') c c --- binary EDIT topology file --- c call amopen(ioutb,edtbin, 'N', 'U', 'W') *************** *** 190,200 READ(IN,9) ITITL WRITE(IOUT,200) ITITL C - C ----- READ THE LINK BINARY FILE ----- - C - CALL READIN - CALL CLOSC(IN2,0) - C C ----- FLAGS FOR OUTPUT ----- C C IWO = 0 PRINT R,THETA,PHI FOR EACH ATOM --- 186,191 ----- READ(IN,9) ITITL WRITE(IOUT,200) ITITL C C ----- FLAGS FOR OUTPUT ----- C C IWO = 0 PRINT R,THETA,PHI FOR EACH ATOM *************** *** 201,207 C IWN = 1 PRINT NONBONDED EXCLUSIONS FOR ALL ATOMS C IWA = 1 PRINT BOND LENGTH,BOND ANGLE,DIHEDRAL ARRAYS C ! READ(IN,10) IWO,IWN,IWA WRITE(IOUT,204) (ITITL1(I),I = 1,20) DO 305 I = 1,20 305 ITITL(I) = ITITL1(I) --- 192,206 ----- C IWN = 1 PRINT NONBONDED EXCLUSIONS FOR ALL ATOMS C IWA = 1 PRINT BOND LENGTH,BOND ANGLE,DIHEDRAL ARRAYS C ! READ(IN,10) IWO,IWN,IWA,ilink ! c ! c --- binary LINK topology file --- ! c ! if(ilink.eq.0)then ! call amopen(in2, lnkbin, 'O', 'U', 'R') ! CALL READIN ! CALL CLOSC(IN2,0) ! endif WRITE(IOUT,204) (ITITL1(I),I = 1,20) DO 305 I = 1,20 305 ITITL(I) = ITITL1(I)