hdiff output

r29399/groupRigidBodyINC.f90 2017-01-21 10:36:56.902250000 +0000 r29398/groupRigidBodyINC.f90 2017-01-21 10:36:57.146250000 +0000
1203:                           READ (5,*) PROB(JUP), AMP(JUP)1203:                           READ (5,*) PROB(JUP), AMP(JUP)
1204:                        ENDIF1204:                        ENDIF
1205:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)1205:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)
1206:                        PROBA = PROB(JUP)1206:                        PROBA = PROB(JUP)
1207:                        AMPA  = AMP(JUP)1207:                        AMPA  = AMP(JUP)
1208:                     ELSE1208:                     ELSE
1209:                        PROBA = PROB(JSE)1209:                        PROBA = PROB(JSE)
1210:                        AMPA  = AMP(JSE)1210:                        AMPA  = AMP(JSE)
1211:                     ENDIF1211:                     ENDIF
1212:                     1212:                     
1213:                     WRITE (28, '(A6,I5,A7,A1,I5,A1,I5,A1,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDENC ", " ", AXIS1, " ", & 1213:                     WRITE (28, '(A6,I5,A7,I5,I5,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDENC ", AXIS1, AXIS2, J3-1, " ", AMPA, " ", PROBA
1214:                                                                             AXIS2, " ", J3-1, " ", AMPA, " ", PROBA 
1215:                     DO J4 = 1, J3-11214:                     DO J4 = 1, J3-1
1216:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)1215:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)
1217:                     ENDDO1216:                     ENDDO
1218:                     1217:                     
1219:                     WRITE(111,*) 'mol color ColorID 4'1218:                     WRITE(111,*) 'mol color ColorID 4'
1220:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'1219:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'
1221:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-11220:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-1
1222:                     WRITE(111,*) 'mol material Opaque'1221:                     WRITE(111,*) 'mol material Opaque'
1223:                     WRITE(111,*) 'mol addrep 0'1222:                     WRITE(111,*) 'mol addrep 0'
1224:                     1223:                     
1309:                           READ (5,*) PROB(JUP), AMP(JUP)1308:                           READ (5,*) PROB(JUP), AMP(JUP)
1310:                        ENDIF1309:                        ENDIF
1311:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)1310:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)
1312:                        PROBA = PROB(JUP)1311:                        PROBA = PROB(JUP)
1313:                        AMPA  = AMP(JUP)1312:                        AMPA  = AMP(JUP)
1314:                     ELSE1313:                     ELSE
1315:                        PROBA = PROB(JSE)1314:                        PROBA = PROB(JSE)
1316:                        AMPA  = AMP(JSE)1315:                        AMPA  = AMP(JSE)
1317:                     ENDIF1316:                     ENDIF
1318:                     1317:                     
1319:                     WRITE (28, '(A6,I5,A7,A1,I5,A1,I5,A1,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDECC ", " ", AXIS1, " ", & 1318:                     WRITE (28, '(A6,I5,A7,I5,I5,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDECC ", AXIS1, AXIS2, J3-1, " ", AMPA, " ", PROBA
1320:                                                                             AXIS2, " ", J3-1, " ", AMPA, " ", PROBA 
1321:                     DO J4 = 1, J3-11319:                     DO J4 = 1, J3-1
1322:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)1320:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)
1323:                     ENDDO1321:                     ENDDO
1324:                     1322:                     
1325:                     WRITE(111,*) 'mol color ColorID 6'1323:                     WRITE(111,*) 'mol color ColorID 6'
1326:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'1324:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'
1327:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-11325:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-1
1328:                     WRITE(111,*) 'mol material Opaque'1326:                     WRITE(111,*) 'mol material Opaque'
1329:                     WRITE(111,*) 'mol addrep 0'1327:                     WRITE(111,*) 'mol addrep 0'
1330:                     1328:                     
1458:                           READ (5,*) PROB(JUP), AMP(JUP)1456:                           READ (5,*) PROB(JUP), AMP(JUP)
1459:                        ENDIF1457:                        ENDIF
1460:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)1458:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)
1461:                        PROBA = PROB(JUP)1459:                        PROBA = PROB(JUP)
1462:                        AMPA  = AMP(JUP)1460:                        AMPA  = AMP(JUP)
1463:                     ELSE1461:                     ELSE
1464:                        PROBA = PROB(JSE)1462:                        PROBA = PROB(JSE)
1465:                        AMPA  = AMP(JSE)1463:                        AMPA  = AMP(JSE)
1466:                     ENDIF1464:                     ENDIF
1467:                     1465:                     
1468:                     WRITE (28, '(A6,I5,A7,A1,I5,A1,I5,A1,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEAB ", " ", AXIS1, " ", &1466:                     WRITE (28, '(A6,I5,A7,I5,I5,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEAB ", AXIS1, AXIS2, J3-1, " ", AMPA, " ", PROBA
1469:                                                                             AXIS2, " ", J3-1, " ", AMPA, " ", PROBA 
1470:                     DO J4 = 1, J3-11467:                     DO J4 = 1, J3-1
1471:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)1468:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)
1472:                     ENDDO1469:                     ENDDO
1473:                     1470:                     
1474:                     WRITE(111,*) 'mol color ColorID 7'1471:                     WRITE(111,*) 'mol color ColorID 7'
1475:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'1472:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'
1476:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-11473:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-1
1477:                     WRITE(111,*) 'mol material Opaque'1474:                     WRITE(111,*) 'mol material Opaque'
1478:                     WRITE(111,*) 'mol addrep 0'1475:                     WRITE(111,*) 'mol addrep 0'
1479:                     1476:                     
1597:                           READ (5,*) PROB(JUP), AMP(JUP)1594:                           READ (5,*) PROB(JUP), AMP(JUP)
1598:                        ENDIF1595:                        ENDIF
1599:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)1596:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)
1600:                        PROBA = PROB(JUP)1597:                        PROBA = PROB(JUP)
1601:                        AMPA  = AMP(JUP)1598:                        AMPA  = AMP(JUP)
1602:                     ELSE1599:                     ELSE
1603:                        PROBA = PROB(JSE)1600:                        PROBA = PROB(JSE)
1604:                        AMPA  = AMP(JSE)1601:                        AMPA  = AMP(JSE)
1605:                     ENDIF1602:                     ENDIF
1606:                     1603:                     
1607:                     WRITE (28, '(A6,I5,A7,A1,I5,A1,I5,A1,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEBG ", " ", AXIS1, " ", & 1604:                     WRITE (28, '(A6,I5,A7,I5,I5,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEBG ", AXIS1, AXIS2, J3-1, " ", AMPA, " ", PROBA
1608:                                                                             AXIS2, " ", J3-1, " ", AMPA, " ", PROBA 
1609:                     DO J4 = 1, J3-11605:                     DO J4 = 1, J3-1
1610:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)1606:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)
1611:                     ENDDO1607:                     ENDDO
1612:                     1608:                     
1613:                     ! hk2861609:                     ! hk286
1614:                     WRITE(111,*) 'mol color ColorID 0'1610:                     WRITE(111,*) 'mol color ColorID 0'
1615:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'1611:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'
1616:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-11612:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-1
1617:                     WRITE(111,*) 'mol material Opaque'1613:                     WRITE(111,*) 'mol material Opaque'
1618:                     WRITE(111,*) 'mol addrep 0'1614:                     WRITE(111,*) 'mol addrep 0'
1723:                           READ (5,*) PROB(JUP), AMP(JUP)1719:                           READ (5,*) PROB(JUP), AMP(JUP)
1724:                        ENDIF1720:                        ENDIF
1725:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)1721:                        RESIDUEDATABASE(JUP) = RESIDUENAME(J1)
1726:                        PROBA = PROB(JUP)1722:                        PROBA = PROB(JUP)
1727:                        AMPA  = AMP(JUP)1723:                        AMPA  = AMP(JUP)
1728:                     ELSE1724:                     ELSE
1729:                        PROBA = PROB(JSE)1725:                        PROBA = PROB(JSE)
1730:                        AMPA  = AMP(JSE)1726:                        AMPA  = AMP(JSE)
1731:                     ENDIF1727:                     ENDIF
1732:                     1728:                     
1733:                     WRITE (28, '(A6,I5,A7,A1,I5,A1,I5,A1,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEGD ", " ", AXIS1, " ", &1729:                     WRITE (28, '(A6,I5,A7,I5,I5,I5,A1,A6,A1,A6)'), "GROUP ", RESIDUENO(J1), "SIDEGD ", AXIS1, AXIS2, J3-1, " ", AMPA, " ", PROBA
1734:                                                                             AXIS2, " ", J3-1, " ", AMPA, " ", PROBA 
1735:                     DO J4 = 1, J3-11730:                     DO J4 = 1, J3-1
1736:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)1731:                        WRITE (28, '(I5)'), GROUPMEMBERS(J2,J4)
1737:                     ENDDO1732:                     ENDDO
1738:                     1733:                     
1739:                     ! hk2861734:                     ! hk286
1740:                     WRITE(111,*) 'mol color ColorID 13'1735:                     WRITE(111,*) 'mol color ColorID 13'
1741:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'1736:                     WRITE(111,*) 'mol representation CPK 1.000000 0.300000 10.000000 10.000000'
1742:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-11737:                     WRITE(111,'(A, 100(I))') 'mol selection index', GROUPMEMBERS(J2,1:J3-1)-1
1743:                     WRITE(111,*) 'mol material Opaque'1738:                     WRITE(111,*) 'mol material Opaque'
1744:                     WRITE(111,*) 'mol addrep 0'                                       1739:                     WRITE(111,*) 'mol addrep 0'                                       


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hdiff - version: 2.1.0