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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8196 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-30 14:18:02 +00:00
parent a0f5ea214a
commit 5d8ad63914
6 changed files with 8 additions and 13 deletions
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2
src/KSPACE/pair_lj_charmm_coul_long.cpp
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@ -35,8 +35,6 @@
using namespace LAMMPS_NS;
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592

2
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
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@ -30,8 +30,6 @@
using namespace LAMMPS_NS;
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
/* ---------------------------------------------------------------------- */
PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)

4
src/USER-EWALDN/ewald_n.cpp
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@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Pieter J. in 't Veld (SNL)
Contributing author: Pieter in 't Veld (SNL)
------------------------------------------------------------------------- */
#include "mpi.h"
@ -40,7 +40,7 @@ using namespace MathConst;
#define KSPACE_ORDER "Unsupported order in kspace_style ewald/n for"
#define KSPACE_MIX "Unsupported mixing rule in kspace_style ewald/n for"
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h
//#define DEBUG

1
src/pair.cpp
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@ -37,7 +37,6 @@
using namespace LAMMPS_NS;
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER};
enum{RLINEAR,RSQ,BMP};
/* ---------------------------------------------------------------------- */

2
src/pair.h
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@ -139,6 +139,8 @@ class Pair : protected Pointers {
virtual void min_x_set(int) {}
protected:
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // mixing options
int allocated; // 0/1 = whether arrays are allocated
int suffix_flag; // suffix compatibility flag

10
src/pair_table.cpp
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@ -29,9 +29,7 @@
using namespace LAMMPS_NS;
#define R 1
#define RSQ 2
#define BMP 3
enum{NONE,RLINEAR,RSQ,BMP};
#define MAXLINE 1024
@ -385,7 +383,7 @@ void PairTable::read_table(Table *tb, char *file, char *keyword)
fgets(line,MAXLINE,fp);
sscanf(line,"%d %lg %lg %lg",&itmp,&rtmp,&tb->efile[i],&tb->ffile[i]);
if (tb->rflag == R)
if (tb->rflag == RLINEAR)
rtmp = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1);
else if (tb->rflag == RSQ) {
rtmp = tb->rlo*tb->rlo +
@ -477,7 +475,7 @@ void PairTable::spline_table(Table *tb)
void PairTable::param_extract(Table *tb, char *line)
{
tb->ninput = 0;
tb->rflag = 0;
tb->rflag = NONE;
tb->fpflag = 0;
char *word = strtok(line," \t\n\r\f");
@ -487,7 +485,7 @@ void PairTable::param_extract(Table *tb, char *line)
tb->ninput = atoi(word);
} else if (strcmp(word,"R") == 0 || strcmp(word,"RSQ") == 0 ||
strcmp(word,"BITMAP") == 0) {
if (strcmp(word,"R") == 0) tb->rflag = R;
if (strcmp(word,"R") == 0) tb->rflag = RLINEAR;
else if (strcmp(word,"RSQ") == 0) tb->rflag = RSQ;
else if (strcmp(word,"BITMAP") == 0) tb->rflag = BMP;
word = strtok(NULL," \t\n\r\f");