diff --git a/src/USER-MESOCNT/gamma10x10.dat b/potentials/gamma10x10.dat similarity index 99% rename from src/USER-MESOCNT/gamma10x10.dat rename to potentials/gamma10x10.dat index 6d06367f5e..d3b608aa79 100644 --- a/src/USER-MESOCNT/gamma10x10.dat +++ b/potentials/gamma10x10.dat @@ -1,3 +1,4 @@ +DATE: 2020-01-13 CONTRIBUTOR: Philipp Kloza, pak37@cam.ac.uk: CITATION: Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010) COMMENT: Chiral vector (10,10) 13.8695504480141 1.44164796686779 13.8791504480141 1.44086166816973 13.8887504480141 1.44007649450384 diff --git a/src/USER-MESOCNT/phi10x10.dat b/potentials/phi10x10.dat similarity index 99% rename from src/USER-MESOCNT/phi10x10.dat rename to potentials/phi10x10.dat index c2b4ce37c0..424bf56272 100644 --- a/src/USER-MESOCNT/phi10x10.dat +++ b/potentials/phi10x10.dat @@ -1,3 +1,4 @@ +DATE: 2020-01-13 CONTRIBUTOR: Philipp Kloza, pak37@cam.ac.uk: CITATION: Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010) COMMENT: Chiral vector (10,10) 0 0 0 0 0.001 0.0322349420295079 0 0.002 0.0630713234854475 diff --git a/src/USER-MESOCNT/uInf10x10.dat b/potentials/uInf10x10.dat similarity index 90% rename from src/USER-MESOCNT/uInf10x10.dat rename to potentials/uInf10x10.dat index 0fd8d26c48..84cb68aa48 100644 --- a/src/USER-MESOCNT/uInf10x10.dat +++ b/potentials/uInf10x10.dat @@ -1,3 +1,4 @@ +DATE: 2020-01-13 CONTRIBUTOR: Philipp Kloza, pak37@cam.ac.uk: CITATION: Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010) COMMENT: Chiral vector (10,10) 13.8695504480141 380279463.239123 13.8794504480141 275483564.273872 13.8893504480141 201847634.048163 @@ -11,7 +12,7 @@ 13.9685504480141 23331086.3902409 13.9784504480141 18421115.6579061 13.9883504480141 14632589.8178885 -13.9982504480141 11689851.7721115 +13.9982504480141 11689851.7721114 14.0081504480141 9389638.0997862 14.0180504480141 7580895.5315773 14.0279504480141 6150537.40370952 @@ -31,7 +32,7 @@ 14.1665504480141 494602.176513206 14.1764504480141 422882.45906675 14.1863504480141 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+23.7398504480141 -1.37309550913347e-10 +23.7497504480141 -2.45601167876994e-11 +23.7596504480141 -2.86056118120448e-13 23.7695504480141 0 diff --git a/src/USER-MESOCNT/uSemi10x10.dat b/potentials/uSemi10x10.dat similarity index 99% rename from src/USER-MESOCNT/uSemi10x10.dat rename to potentials/uSemi10x10.dat index fffd876071..6550d2974e 100644 --- a/src/USER-MESOCNT/uSemi10x10.dat +++ b/potentials/uSemi10x10.dat @@ -1,3 +1,4 @@ +DATE: 2020-01-13 CONTRIBUTOR: Philipp Kloza, pak37@cam.ac.uk: CITATION: Volkov and Zhigilei, J Phys Chem C, 114, 5513 (2010) COMMENT: Chiral vector (10,10) 0 -10.2 0 0 -10.1796 -5.80255924645497e-11 0 -10.1592 -6.77582577803203e-10 diff --git a/src/USER-MESOCNT/pair_mesocnt.cpp b/src/USER-MESOCNT/pair_mesocnt.cpp index e6a5f10946..d2c36dec1f 100644 --- a/src/USER-MESOCNT/pair_mesocnt.cpp +++ b/src/USER-MESOCNT/pair_mesocnt.cpp @@ -19,6 +19,7 @@ #include #include #include +#include #include "pair_mesocnt.h" #include "atom.h" #include "comm.h" @@ -822,12 +823,13 @@ void PairMesoCNT::read_file(const char *file, double *data, // open file - FILE *fp = fopen(file,"r"); + FILE *fp = force->open_potential(file); if (fp == NULL) { std::string str("Cannot open file "); str += file; error->one(FLERR,str.c_str()); } + fgets(line,MAXLINE,fp); // read values from file @@ -889,12 +891,13 @@ void PairMesoCNT::read_file(const char *file, double **data, // open file - FILE *fp = fopen(file,"r"); + FILE *fp = force->open_potential(file); if (fp == NULL) { std::string str("Cannot open file "); str += file; error->one(FLERR,str.c_str()); } + fgets(line,MAXLINE,fp); // read values from file