909 |
|
} |
910 |
|
|
911 |
|
for (i = 0; i < nInfo; i++) { |
912 |
– |
// get the mixing rule |
913 |
– |
|
914 |
– |
strcpy(info[i].mixingRule, globals->getMixingRule()); |
912 |
|
info[i].usePBC = globals->getPBC(); |
913 |
|
} |
914 |
|
|
1762 |
|
void SimSetup::initFortran(void){ |
1763 |
|
info[0].refreshSim(); |
1764 |
|
|
1765 |
< |
if (!strcmp(info[0].mixingRule, "standard")){ |
1769 |
< |
the_ff->initForceField(LB_MIXING_RULE); |
1770 |
< |
} |
1771 |
< |
else if (!strcmp(info[0].mixingRule, "explicit")){ |
1772 |
< |
the_ff->initForceField(EXPLICIT_MIXING_RULE); |
1773 |
< |
} |
1774 |
< |
else{ |
1775 |
< |
sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1776 |
< |
info[0].mixingRule); |
1777 |
< |
painCave.isFatal = 1; |
1778 |
< |
simError(); |
1779 |
< |
} |
1765 |
> |
the_ff->initForceField(); |
1766 |
|
|
1781 |
– |
|
1767 |
|
#ifdef IS_MPI |
1768 |
< |
strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
1768 |
> |
strcpy(checkPointMsg, "Successfully intialized the fortran portion of the force field."); |
1769 |
|
MPIcheckPoint(); |
1770 |
|
#endif // is_mpi |
1771 |
|
} |
1776 |
|
|
1777 |
|
if (globals->haveZconstraintTime()){ |
1778 |
|
//add sample time of z-constraint into SimInfo's property list |
1779 |
< |
DoubleData* zconsTimeProp = new DoubleData(); |
1779 |
> |
DoubleGenericData* zconsTimeProp = new DoubleGenericData(); |
1780 |
|
zconsTimeProp->setID(ZCONSTIME_ID); |
1781 |
|
zconsTimeProp->setData(globals->getZconsTime()); |
1782 |
|
theInfo.addProperty(zconsTimeProp); |
1791 |
|
|
1792 |
|
//push zconsTol into siminfo, if user does not specify |
1793 |
|
//value for zconsTol, a default value will be used |
1794 |
< |
DoubleData* zconsTol = new DoubleData(); |
1794 |
> |
DoubleGenericData* zconsTol = new DoubleGenericData(); |
1795 |
|
zconsTol->setID(ZCONSTOL_ID); |
1796 |
|
if (globals->haveZconsTol()){ |
1797 |
|
zconsTol->setData(globals->getZconsTol()); |
1811 |
|
theInfo.addProperty(zconsTol); |
1812 |
|
|
1813 |
|
//set Force Subtraction Policy |
1814 |
< |
StringData* zconsForcePolicy = new StringData(); |
1814 |
> |
StringGenericData* zconsForcePolicy = new StringGenericData(); |
1815 |
|
zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
1816 |
|
|
1817 |
|
if (globals->haveZconsForcePolicy()){ |
1830 |
|
theInfo.addProperty(zconsForcePolicy); |
1831 |
|
|
1832 |
|
//set zcons gap |
1833 |
< |
DoubleData* zconsGap = new DoubleData(); |
1833 |
> |
DoubleGenericData* zconsGap = new DoubleGenericData(); |
1834 |
|
zconsGap->setID(ZCONSGAP_ID); |
1835 |
|
|
1836 |
|
if (globals->haveZConsGap()){ |
1839 |
|
} |
1840 |
|
|
1841 |
|
//set zcons fixtime |
1842 |
< |
DoubleData* zconsFixtime = new DoubleData(); |
1842 |
> |
DoubleGenericData* zconsFixtime = new DoubleGenericData(); |
1843 |
|
zconsFixtime->setID(ZCONSFIXTIME_ID); |
1844 |
|
|
1845 |
|
if (globals->haveZConsFixTime()){ |
1848 |
|
} |
1849 |
|
|
1850 |
|
//set zconsUsingSMD |
1851 |
< |
IntData* zconsUsingSMD = new IntData(); |
1851 |
> |
IntGenericData* zconsUsingSMD = new IntGenericData(); |
1852 |
|
zconsUsingSMD->setID(ZCONSUSINGSMD_ID); |
1853 |
|
|
1854 |
|
if (globals->haveZConsUsingSMD()){ |
1864 |
|
|
1865 |
|
zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1866 |
|
|
1867 |
< |
StringData* zconsFilename = new StringData(); |
1867 |
> |
StringGenericData* zconsFilename = new StringGenericData(); |
1868 |
|
zconsFilename->setID(ZCONSFILENAME_ID); |
1869 |
|
zconsFilename->setData(zconsOutput); |
1870 |
|
|