Changeset 3d4969 for molecuilder/src/builder.cpp
- Timestamp:
- Nov 23, 2009, 6:51:50 PM (16 years ago)
- Children:
- 16f34d, 7d1ad9
- Parents:
- 418117a
- File:
-
- 1 edited
-
molecuilder/src/builder.cpp (modified) (28 diffs)
Legend:
- Unmodified
- Added
- Removed
-
molecuilder/src/builder.cpp
r418117a r3d4969 1170 1170 else { 1171 1171 eLog() << Verbose(0) << "I don't have anything to test on ... "; 1172 performCriticalExit(); 1172 1173 return; 1173 1174 } … … 1451 1452 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1452 1453 eLog() << Verbose(0) << "Not enough or invalid arguments for specifying element db: -e <db file>" << endl; 1454 performCriticalExit(); 1453 1455 } else { 1454 1456 Log() << Verbose(0) << "Using " << argv[argptr] << " as elements database." << endl; … … 1460 1462 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1461 1463 eLog() << Verbose(0) << "Not enough or invalid arguments for specifying bond length table: -g <table file>" << endl; 1464 performCriticalExit(); 1462 1465 } else { 1463 1466 BondGraphFileName = argv[argptr]; … … 1552 1555 ExitFlag = 255; 1553 1556 eLog() << Verbose(0) << "Not enough arguments for parsing: -p <xyz file>" << endl; 1557 performCriticalExit(); 1554 1558 } else { 1555 1559 SaveFlag = true; … … 1568 1572 ExitFlag = 255; 1569 1573 eLog() << Verbose(0) << "Not enough or invalid arguments for adding atom: -a <element> <x> <y> <z>" << endl; 1574 performCriticalExit(); 1570 1575 } else { 1571 1576 SaveFlag = true; … … 1596 1601 ExitFlag = 255; 1597 1602 eLog() << Verbose(0) << "Not enough or invalid arguments given for setting MPQC basis: -B <basis name>" << endl; 1603 performCriticalExit(); 1598 1604 } else { 1599 1605 configuration.basis = argv[argptr]; … … 1640 1646 ExitFlag = 255; 1641 1647 eLog() << Verbose(0) << "Not enough or invalid arguments given for pair correlation analysis: -C <Z> <output> <bin output>" << endl; 1648 performCriticalExit(); 1642 1649 } else { 1643 1650 SaveFlag = false; … … 1686 1693 ExitFlag = 255; 1687 1694 eLog() << Verbose(0) << "Not enough or invalid arguments given for changing element: -E <atom nr.> <element>" << endl; 1695 performCriticalExit(); 1688 1696 } else { 1689 1697 SaveFlag = true; … … 1699 1707 ExitFlag = 255; 1700 1708 eLog() << Verbose(0) << "Not enough or invalid arguments given for filling box with water: -F <dist_x> <dist_y> <dist_z> <randatom> <randmol> <DoRotate>" << endl; 1709 performCriticalExit(); 1701 1710 } else { 1702 1711 SaveFlag = true; … … 1737 1746 ExitFlag =255; 1738 1747 eLog() << Verbose(0) << "Missing source file for bonds in molecule: -A <bond sourcefile>" << endl; 1748 performCriticalExit(); 1739 1749 } else { 1740 1750 Log() << Verbose(0) << "Parsing bonds from " << argv[argptr] << "." << endl; … … 1750 1760 ExitFlag = 255; 1751 1761 eLog() << Verbose(0) << "Not enough or invalid arguments given for non-convex envelope: -o <radius> <tecplot output file>" << endl; 1762 performCriticalExit(); 1752 1763 } else { 1753 1764 class Tesselation *T = NULL; … … 1783 1794 ExitFlag = 255; 1784 1795 eLog() << Verbose(0) << "Not enough or invalid arguments given for storing tempature: -S <temperature file>" << endl; 1796 performCriticalExit(); 1785 1797 } else { 1786 1798 Log() << Verbose(1) << "Storing temperatures in " << argv[argptr] << "." << endl; … … 1800 1812 ExitFlag = 255; 1801 1813 eLog() << Verbose(0) << "Not enough or invalid arguments given for storing tempature: -L <step0> <step1> <prefix> <identity mapping?>" << endl; 1814 performCriticalExit(); 1802 1815 } else { 1803 1816 SaveFlag = true; … … 1817 1830 ExitFlag = 255; 1818 1831 eLog() << Verbose(0) << "Not enough or invalid arguments given for parsing and integrating forces: -P <forces file>" << endl; 1832 performCriticalExit(); 1819 1833 } else { 1820 1834 SaveFlag = true; … … 1832 1846 ExitFlag = 255; 1833 1847 eLog() << Verbose(0) << "Not enough or invalid arguments given for removing atoms: -R <id> <distance>" << endl; 1848 performCriticalExit(); 1834 1849 } else { 1835 1850 SaveFlag = true; … … 1857 1872 ExitFlag = 255; 1858 1873 eLog() << Verbose(0) << "Not enough or invalid arguments given for translation: -t <x> <y> <z>" << endl; 1874 performCriticalExit(); 1859 1875 } else { 1860 1876 if (ExitFlag == 0) ExitFlag = 1; … … 1872 1888 ExitFlag = 255; 1873 1889 eLog() << Verbose(0) << "Not enough or invalid arguments given for periodic translation: -T <x> <y> <z>" << endl; 1890 performCriticalExit(); 1874 1891 } else { 1875 1892 if (ExitFlag == 0) ExitFlag = 1; … … 1887 1904 ExitFlag = 255; 1888 1905 eLog() << Verbose(0) << "Not enough or invalid arguments given for scaling: -s <factor_x> [factor_y] [factor_z]" << endl; 1906 performCriticalExit(); 1889 1907 } else { 1890 1908 SaveFlag = true; … … 1910 1928 ExitFlag = 255; 1911 1929 eLog() << Verbose(0) << "Not enough or invalid arguments given for centering in box: -b <xx> <xy> <xz> <yy> <yz> <zz>" << endl; 1930 performCriticalExit(); 1912 1931 } else { 1913 1932 SaveFlag = true; … … 1927 1946 ExitFlag = 255; 1928 1947 eLog() << Verbose(0) << "Not enough or invalid arguments given for bounding in box: -B <xx> <xy> <xz> <yy> <yz> <zz>" << endl; 1948 performCriticalExit(); 1929 1949 } else { 1930 1950 SaveFlag = true; … … 1944 1964 ExitFlag = 255; 1945 1965 eLog() << Verbose(0) << "Not enough or invalid arguments given for centering with boundary: -c <boundary_x> <boundary_y> <boundary_z>" << endl; 1966 performCriticalExit(); 1946 1967 } else { 1947 1968 SaveFlag = true; … … 1977 1998 ExitFlag = 255; 1978 1999 eLog() << Verbose(0) << "Not enough or invalid arguments given for removing atoms: -r <id>" << endl; 2000 performCriticalExit(); 1979 2001 } else { 1980 2002 SaveFlag = true; … … 1990 2012 ExitFlag = 255; 1991 2013 eLog() << Verbose(0) << "Not enough or invalid arguments for fragmentation: -f <max. bond distance> <bond order>" << endl; 2014 performCriticalExit(); 1992 2015 } else { 1993 2016 Log() << Verbose(0) << "Fragmenting molecule with bond distance " << argv[argptr] << " angstroem, order of " << argv[argptr+1] << "." << endl; … … 2023 2046 ExitFlag = 255; 2024 2047 eLog() << Verbose(0) << "Not enough or invalid arguments given for convex envelope: -o <convex output file> <non-convex output file>" << endl; 2048 performCriticalExit(); 2025 2049 } else { 2026 2050 class Tesselation *TesselStruct = NULL; … … 2047 2071 ExitFlag = 255; 2048 2072 eLog() << Verbose(0) << "Not enough or invalid arguments given for suspension with specified volume: -U <volume> <density>" << endl; 2049 volume = -1; // for case 'u': don't print error again2073 performCriticalExit(); 2050 2074 } else { 2051 2075 volume = atof(argv[argptr++]); … … 2058 2082 ExitFlag = 255; 2059 2083 eLog() << Verbose(0) << "Not enough arguments given for suspension: -u <density>" << endl; 2084 performCriticalExit(); 2060 2085 } else { 2061 2086 double density; … … 2064 2089 density = atof(argv[argptr++]); 2065 2090 if (density < 1.0) { 2066 eLog() << Verbose( 0) << "Density must be greater than 1.0g/cm^3 !" << endl;2091 eLog() << Verbose(1) << "Density must be greater than 1.0g/cm^3 !" << endl; 2067 2092 density = 1.3; 2068 2093 } … … 2081 2106 ExitFlag = 255; 2082 2107 eLog() << Verbose(0) << "Not enough or invalid arguments given for repeating cells: -d <repeat_x> <repeat_y> <repeat_z>" << endl; 2108 performCriticalExit(); 2083 2109 } else { 2084 2110 SaveFlag = true;
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