diff options
Diffstat (limited to 'sci-chemistry/cns/files/1.2.1-ifort.patch')
| -rw-r--r-- | sci-chemistry/cns/files/1.2.1-ifort.patch | 126 |
1 files changed, 126 insertions, 0 deletions
diff --git a/sci-chemistry/cns/files/1.2.1-ifort.patch b/sci-chemistry/cns/files/1.2.1-ifort.patch new file mode 100644 index 000000000000..ba44bebd1b68 --- /dev/null +++ b/sci-chemistry/cns/files/1.2.1-ifort.patch @@ -0,0 +1,126 @@ +diff --git a/source/angledb.f b/source/angledb.f +index 28ad657..eaa847d 100644 +--- a/source/angledb.f ++++ b/source/angledb.f +@@ -1416,10 +1416,10 @@ C include files + C local variables + INTEGER COUNT, SPTR, OLDCLASS, OLDMAXANGLEDBS + INTEGER THETYPE, CURPSIS, CURPHIS +- INTEGER CLASSINDEX ++ INTEGER CLASINDEX + DOUBLE PRECISION K1, CUTOFF + CHARACTER*4 THENAME +- CHARACTER*20 CLASSNAME ++ CHARACTER*20 CLASNAME + C begin + C + IF (ANGLEDBFLAG) THEN +@@ -1450,10 +1450,10 @@ C + ELSE IF (WD(1:4).EQ.'CLAS') THEN + OLDCLASS = CURANGLEDBCLASS + CALL NEXTWD('class name =') +- CLASSNAME = WD(1:20) ++ CLASNAME = WD(1:20) + ANGLEDBMODE = NEW + DO COUNT = 1, NANGLEDBCLASSES +- IF (ANGDBCLASSNAMES(COUNT).EQ.CLASSNAME) THEN ++ IF (ANGDBCLASSNAMES(COUNT).EQ.CLASNAME) THEN + ANGLEDBMODE = UPDATE + CURANGLEDBCLASS = COUNT + END IF +@@ -1472,7 +1472,7 @@ C + END IF + NANGLEDBCLASSES = NANGLEDBCLASSES + 1 + CURANGLEDBCLASS = NANGLEDBCLASSES +- ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASSNAME ++ ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASNAME + ANGLEDBASSNDX(CURANGLEDBCLASS) = NANGLEDBS + END IF + C +@@ -1733,16 +1733,16 @@ C + & HEAP(ANGLEDBTPTR)) + ELSE IF (WD(1:4).EQ.'CLAS') THEN + CALL NEXTWD('Class name>') +- CLASSNAME = WD(1:20) +- CLASSINDEX = 0 ++ CLASNAME = WD(1:20) ++ CLASINDEX = 0 + DO COUNT = 1, NANGLEDBCLASSES + IF (ANGDBCLASSNAMES(COUNT).EQ. +- & CLASSNAME) THEN ++ & CLASNAME) THEN + PRINTTHISCLASS(COUNT) = .TRUE. +- CLASSINDEX = COUNT ++ CLASINDEX = COUNT + END IF + END DO +- IF (CLASSINDEX.EQ.0) THEN ++ IF (CLASINDEX.EQ.0) THEN + CALL DSPERR('ANGLEDB', + & 'unknown class. Using first.') + PRINTTHISCLASS(1) = .TRUE. +diff --git a/source/rama.f b/source/rama.f +index c5d14f2..3063e7b 100644 +--- a/source/rama.f ++++ b/source/rama.f +@@ -1468,11 +1468,11 @@ C include files + C local variables + INTEGER COUNT, SPTR, OLDCLASS, OLDMAXRAMAS, + & THETYPE, CURPSIS, CURPHIS, +- & CURCHIS, CURTHTS, CLASSINDEX ++ & CURCHIS, CURTHTS, CLASINDEX + INTEGER CLEN + DOUBLE PRECISION K1, CUTOFF + CHARACTER*4 THENAME +- CHARACTER*50 CLASSNAME ++ CHARACTER*50 CLASNAME + C begin + C + C this is used by READRAMA2 to hold the selection +@@ -1503,10 +1503,10 @@ C + ELSE IF (WD(1:4).EQ.'CLAS') THEN + OLDCLASS = CURRAMACLASS + CALL NEXTWD('class name =') +- CLASSNAME = WD(1:50) ++ CLASNAME = WD(1:50) + RAMAMODE = NEW + DO COUNT = 1, NRAMACLASSES +- IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME) THEN ++ IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME) THEN + RAMAMODE = UPDATE + CURRAMACLASS = COUNT + END IF +@@ -1525,7 +1525,7 @@ C + END IF + NRAMACLASSES = NRAMACLASSES + 1 + CURRAMACLASS = NRAMACLASSES +- RAMACLASSNAMES(CURRAMACLASS) = CLASSNAME ++ RAMACLASSNAMES(CURRAMACLASS) = CLASNAME + END IF + C + C set force constant for current class, +@@ -1954,18 +1954,18 @@ C + & HEAP(RAMAATOMPTR), 0) + ELSE IF (WD(1:4).EQ.'CLAS') THEN + CALL NEXTWD('Class name>') +- CLASSINDEX = 0 ++ CLASINDEX = 0 + DO COUNT = 1, NRAMACLASSES +- IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME) +- & CLASSINDEX = COUNT ++ IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME) ++ & CLASINDEX = COUNT + END DO +- IF (CLASSINDEX.EQ.0) THEN ++ IF (CLASINDEX.EQ.0) THEN + CALL DSPERR('RAMA', + & 'unknown class. Using first.') +- CLASSINDEX = 1 ++ CLASINDEX = 1 + END IF + CALL PRINTRAMAS(CUTOFF, HEAP(CALCRAMAPTR), +- & HEAP(RAMAATOMPTR), CLASSINDEX) ++ & HEAP(RAMAATOMPTR), CLASINDEX) + ELSE + CALL DSPERR('RAMA', + & 'Expected ALL or CLASs.') |