--- trunk/src/brains/SimCreator.cpp 2014/11/28 20:10:17 2045 +++ trunk/src/brains/SimCreator.cpp 2015/03/05 16:30:23 2069 @@ -253,7 +253,6 @@ namespace OpenMD { std::string mdRawData; int metaDataBlockStart = -1; int metaDataBlockEnd = -1; - int i, j; streamoff mdOffset; int mdFileVersion; @@ -294,13 +293,13 @@ namespace OpenMD { mdFile_.getline(buffer, bufferSize); ++lineNo; std::string line = trimLeftCopy(buffer); - i = CaseInsensitiveFind(line, "(i) == string::npos) { + std::size_t i = CaseInsensitiveFind(line, "(i) == string::npos) { + if (i == string::npos) { // still no luck! sprintf(painCave.errMsg, "SimCreator: File: %s is not a valid OpenMD file!\n", @@ -335,13 +334,13 @@ namespace OpenMD { std::string line = trimLeftCopy(buffer); if (metaDataBlockStart == -1) { - i = CaseInsensitiveFind(line, ""); + std::size_t i = CaseInsensitiveFind(line, ""); if (i != string::npos) { metaDataBlockStart = lineNo; mdOffset = mdFile_.tellg(); } } else { - i = CaseInsensitiveFind(line, ""); + std::size_t i = CaseInsensitiveFind(line, ""); if (i != string::npos) { metaDataBlockEnd = lineNo; } @@ -374,8 +373,9 @@ namespace OpenMD { for (int i = 0; i < metaDataBlockEnd - metaDataBlockStart - 1; ++i) { mdFile_.getline(buffer, bufferSize); std::string line = trimLeftCopy(buffer); - j = CaseInsensitiveFind(line, "## Last run using OpenMD Version"); - if (static_cast(j) != string::npos) { + std::size_t j = CaseInsensitiveFind(line, + "## Last run using OpenMD Version"); + if (j != string::npos) { foundVersion = true; mdRawData += version; } else { @@ -785,7 +785,11 @@ namespace OpenMD { } } - if (simParams->getOutputElectricField() | simParams->haveElectricField()) { + if (simParams->getOutputElectricField() | + simParams->haveElectricField() | simParams->haveUniformField() | + simParams->haveUniformGradientStrength() | + simParams->haveUniformGradientDirection1() | + simParams->haveUniformGradientDirection2() ) { storageLayout |= DataStorage::dslElectricField; } @@ -829,8 +833,10 @@ namespace OpenMD { int beginBendIndex; int beginTorsionIndex; int beginInversionIndex; +#ifdef IS_MPI int nGlobalAtoms = info->getNGlobalAtoms(); int nGlobalRigidBodies = info->getNGlobalRigidBodies(); +#endif beginAtomIndex = 0; // The rigid body indices begin immediately after the atom indices: