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now opening files with lmp method

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This commit is contained in:
cdt1802
2020-01-13 17:05:31 +00:00
parent e35f160e9c
commit 03a7f617eb
5 changed files with 95 additions and 88 deletions
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1
src/USER-MESOCNT/gamma10x10.dat → potentials/gamma10x10.dat
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@ -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

1
src/USER-MESOCNT/phi10x10.dat → potentials/phi10x10.dat
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@ -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

173
src/USER-MESOCNT/uInf10x10.dat → potentials/uInf10x10.dat
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@ -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)
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@ -930,30 +931,30 @@
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23.7695504480141 0

1
src/USER-MESOCNT/uSemi10x10.dat → potentials/uSemi10x10.dat
View File

@ -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

7
src/USER-MESOCNT/pair_mesocnt.cpp
View File

@ -19,6 +19,7 @@
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <string>
#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