1.2.1-ifort.patch 5.2 KB

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  1. diff --git a/source/angledb.f b/source/angledb.f
  2. index 28ad657..eaa847d 100644
  3. --- a/source/angledb.f
  4. +++ b/source/angledb.f
  5. @@ -1416,10 +1416,10 @@ C include files
  6. C local variables
  7. INTEGER COUNT, SPTR, OLDCLASS, OLDMAXANGLEDBS
  8. INTEGER THETYPE, CURPSIS, CURPHIS
  9. - INTEGER CLASSINDEX
  10. + INTEGER CLASINDEX
  11. DOUBLE PRECISION K1, CUTOFF
  12. CHARACTER*4 THENAME
  13. - CHARACTER*20 CLASSNAME
  14. + CHARACTER*20 CLASNAME
  15. C begin
  16. C
  17. IF (ANGLEDBFLAG) THEN
  18. @@ -1450,10 +1450,10 @@ C
  19. ELSE IF (WD(1:4).EQ.'CLAS') THEN
  20. OLDCLASS = CURANGLEDBCLASS
  21. CALL NEXTWD('class name =')
  22. - CLASSNAME = WD(1:20)
  23. + CLASNAME = WD(1:20)
  24. ANGLEDBMODE = NEW
  25. DO COUNT = 1, NANGLEDBCLASSES
  26. - IF (ANGDBCLASSNAMES(COUNT).EQ.CLASSNAME) THEN
  27. + IF (ANGDBCLASSNAMES(COUNT).EQ.CLASNAME) THEN
  28. ANGLEDBMODE = UPDATE
  29. CURANGLEDBCLASS = COUNT
  30. END IF
  31. @@ -1472,7 +1472,7 @@ C
  32. END IF
  33. NANGLEDBCLASSES = NANGLEDBCLASSES + 1
  34. CURANGLEDBCLASS = NANGLEDBCLASSES
  35. - ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASSNAME
  36. + ANGDBCLASSNAMES(CURANGLEDBCLASS) = CLASNAME
  37. ANGLEDBASSNDX(CURANGLEDBCLASS) = NANGLEDBS
  38. END IF
  39. C
  40. @@ -1733,16 +1733,16 @@ C
  41. & HEAP(ANGLEDBTPTR))
  42. ELSE IF (WD(1:4).EQ.'CLAS') THEN
  43. CALL NEXTWD('Class name>')
  44. - CLASSNAME = WD(1:20)
  45. - CLASSINDEX = 0
  46. + CLASNAME = WD(1:20)
  47. + CLASINDEX = 0
  48. DO COUNT = 1, NANGLEDBCLASSES
  49. IF (ANGDBCLASSNAMES(COUNT).EQ.
  50. - & CLASSNAME) THEN
  51. + & CLASNAME) THEN
  52. PRINTTHISCLASS(COUNT) = .TRUE.
  53. - CLASSINDEX = COUNT
  54. + CLASINDEX = COUNT
  55. END IF
  56. END DO
  57. - IF (CLASSINDEX.EQ.0) THEN
  58. + IF (CLASINDEX.EQ.0) THEN
  59. CALL DSPERR('ANGLEDB',
  60. & 'unknown class. Using first.')
  61. PRINTTHISCLASS(1) = .TRUE.
  62. diff --git a/source/rama.f b/source/rama.f
  63. index c5d14f2..3063e7b 100644
  64. --- a/source/rama.f
  65. +++ b/source/rama.f
  66. @@ -1468,11 +1468,11 @@ C include files
  67. C local variables
  68. INTEGER COUNT, SPTR, OLDCLASS, OLDMAXRAMAS,
  69. & THETYPE, CURPSIS, CURPHIS,
  70. - & CURCHIS, CURTHTS, CLASSINDEX
  71. + & CURCHIS, CURTHTS, CLASINDEX
  72. INTEGER CLEN
  73. DOUBLE PRECISION K1, CUTOFF
  74. CHARACTER*4 THENAME
  75. - CHARACTER*50 CLASSNAME
  76. + CHARACTER*50 CLASNAME
  77. C begin
  78. C
  79. C this is used by READRAMA2 to hold the selection
  80. @@ -1503,10 +1503,10 @@ C
  81. ELSE IF (WD(1:4).EQ.'CLAS') THEN
  82. OLDCLASS = CURRAMACLASS
  83. CALL NEXTWD('class name =')
  84. - CLASSNAME = WD(1:50)
  85. + CLASNAME = WD(1:50)
  86. RAMAMODE = NEW
  87. DO COUNT = 1, NRAMACLASSES
  88. - IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME) THEN
  89. + IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME) THEN
  90. RAMAMODE = UPDATE
  91. CURRAMACLASS = COUNT
  92. END IF
  93. @@ -1525,7 +1525,7 @@ C
  94. END IF
  95. NRAMACLASSES = NRAMACLASSES + 1
  96. CURRAMACLASS = NRAMACLASSES
  97. - RAMACLASSNAMES(CURRAMACLASS) = CLASSNAME
  98. + RAMACLASSNAMES(CURRAMACLASS) = CLASNAME
  99. END IF
  100. C
  101. C set force constant for current class,
  102. @@ -1954,18 +1954,18 @@ C
  103. & HEAP(RAMAATOMPTR), 0)
  104. ELSE IF (WD(1:4).EQ.'CLAS') THEN
  105. CALL NEXTWD('Class name>')
  106. - CLASSINDEX = 0
  107. + CLASINDEX = 0
  108. DO COUNT = 1, NRAMACLASSES
  109. - IF (RAMACLASSNAMES(COUNT).EQ.CLASSNAME)
  110. - & CLASSINDEX = COUNT
  111. + IF (RAMACLASSNAMES(COUNT).EQ.CLASNAME)
  112. + & CLASINDEX = COUNT
  113. END DO
  114. - IF (CLASSINDEX.EQ.0) THEN
  115. + IF (CLASINDEX.EQ.0) THEN
  116. CALL DSPERR('RAMA',
  117. & 'unknown class. Using first.')
  118. - CLASSINDEX = 1
  119. + CLASINDEX = 1
  120. END IF
  121. CALL PRINTRAMAS(CUTOFF, HEAP(CALCRAMAPTR),
  122. - & HEAP(RAMAATOMPTR), CLASSINDEX)
  123. + & HEAP(RAMAATOMPTR), CLASINDEX)
  124. ELSE
  125. CALL DSPERR('RAMA',
  126. & 'Expected ALL or CLASs.')