*************> bugfix.42 Correction Author: James W. Caldwell Program: Edit Severity: Serious (for Decstation and rs6000 users) Problem: BX4 option gives 0.0 for the water y and z coordinates Error: Some fortran compilers Fix: Make the following changes in amber4/src/edit/boxes.f (see 0README for a description of context diffs) *** OLD boxes.f --- NEW boxes.f *************** *** 135,141 **** c c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB4(NWATER,IN6,NCUBE,BOXL,OXY,HYDA,HYDB,cp,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER C --- 135,141 ---- c c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB4(NWATER,IN6,NCUBE,BOXL,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER C *************** *** 1125,1131 **** C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB4(NWATER,IN6,NCUBE,BOXL,OXY,HYDA,HYDB,CP,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER C --- 1125,1131 ---- C c subroutine amopen(lun,fname,fstat,fform,facc) call amopen(IN6, boxfil, 'O', 'F', 'R') ! CALL MCPDB4(NWATER,IN6,NCUBE,BOXL,IOUT) CALL CLOSC(IN6, 0) WRITE (IOUT,1010) NWATER C *************** *** 1382,1388 **** c------------------------------------------------------------------------ c note the vars in mcpdb4 are different from mcpdb! c ! SUBROUTINE MCPDB4(JWAT,NF,NCUBE,BOXL,OXY,HYDA,HYDB,CP,IOUT) C C************************************************************************ C AMBER ** --- 1382,1388 ---- c------------------------------------------------------------------------ c note the vars in mcpdb4 are different from mcpdb! c ! SUBROUTINE MCPDB4(JWAT,NF,NCUBE,BOXL,IOUT) C C************************************************************************ C AMBER ** *************** *** 1406,1413 **** C WATER CUBE. THAT IS, YOU WILL GROW A N**3 BOX OF WAT C BOXES ----- C ! parameter (MAXATM=30000) ! DIMENSION OXY(MAXATM,3),HYDA(MAXATM,3),HYDB(MAXATM,3),CP(MAXATM,3) DIMENSION XO(512,3),XH1(512,3),XH2(512,3),XCP(512,3) C C ----- READ THE WATER FIRST ----- --- 1406,1414 ---- C WATER CUBE. THAT IS, YOU WILL GROW A N**3 BOX OF WAT C BOXES ----- C ! parameter (MAXWAT=14000) ! COMMON/CORSOL/OXY(MAXWAT,3),HYDA(MAXWAT,3),HYDB(MAXWAT,3), ! $ cp(maxwat,3) DIMENSION XO(512,3),XH1(512,3),XH2(512,3),XCP(512,3) C C ----- READ THE WATER FIRST ----- *************** *** 1415,1424 **** rewind(nf) READ(NF,'(I5,F15.7)') KWAT,BOX write(6,8018) KWAT,BOX ! 8018 FORMAT(t2,'water read: ',I5,F15.7) JWAT = KWAT*NCUBE**3 BOXL = BOX*NCUBE ! IF(JWAT.LE.14000 .AND. KWAT.LE.512) THEN C READ(NF,9028) ((XO(I,J),I = 1,KWAT),J = 1,3) READ(NF,9028) ((XH1(I,J),I = 1,KWAT),J = 1,3) --- 1416,1425 ---- rewind(nf) READ(NF,'(I5,F15.7)') KWAT,BOX write(6,8018) KWAT,BOX ! 8018 FORMAT(t2,'Waters read: ',I5,' Box dimension: ',F15.7) JWAT = KWAT*NCUBE**3 BOXL = BOX*NCUBE ! IF(JWAT.LE.maxwat .AND. KWAT.LE.512) THEN C READ(NF,9028) ((XO(I,J),I = 1,KWAT),J = 1,3) READ(NF,9028) ((XH1(I,J),I = 1,KWAT),J = 1,3)