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Handle blank lines at the end of Karplus data file for jcoupling action #1088

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merged 2 commits into from
Jun 27, 2024
Merged

Handle blank lines at the end of Karplus data file for jcoupling action #1088

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f0cbd0a
Handle blank lines at the end of Karplus data file
drroe Jun 26, 2024
fe4e88e
6.27.1. Handle empty lines at the end of Karplus data file for jcoupling
drroe Jun 26, 2024
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11 changes: 9 additions & 2 deletions src/Action_Jcoupling.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -56,9 +56,16 @@ int Action_Jcoupling::loadKarplus(std::string const& filename) {
if (buffer == 0) return fileEOF(filename);
while (buffer != 0) {
// Skip empty lines (BufferedLine.Line() removes newlines) and comments
while (buffer[0]=='\0' || buffer[0]=='#')
while (buffer[0]=='\0' || buffer[0]=='#') {
buffer = KarplusFile.Line();
if (buffer == 0) return fileEOF(filename);
if (buffer == 0) {
if (JcoupleData_.empty())
return fileEOF(filename);
else
break;
}
}
if (buffer == 0) break;
const char* ptr = buffer;
// First char is optional type. If optional type is C, then the Karplus
// function specified in Perez et al. JACS (2001) 123 will be used, and
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2 changes: 1 addition & 1 deletion src/Version.h
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Expand Up @@ -12,7 +12,7 @@
* Whenever a number that precedes <revision> is incremented, all subsequent
* numbers should be reset to 0.
*/
#define CPPTRAJ_INTERNAL_VERSION "V6.27.0"
#define CPPTRAJ_INTERNAL_VERSION "V6.27.1"
/// PYTRAJ relies on this
#define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
#endif
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