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make detection of styles more specific and still support suffixed versions

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This commit is contained in:
Axel Kohlmeyer
2021-04-23 05:15:28 -04:00
parent 92cc30e7ba
commit cbf81a5f9f
2 changed files with 28 additions and 23 deletions
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18
src/SPIN/compute_spin.cpp
View File

@ -23,8 +23,6 @@
#include "compute_spin.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "error.h"
#include "fix_precession_spin.h"
@ -32,9 +30,13 @@
#include "math_const.h"
#include "memory.h"
#include "modify.h"
#include "pair_hybrid.h"
#include "pair_spin.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
@ -110,25 +112,25 @@ void ComputeSpin::init()
int count = 0;
if (npairspin == 1) {
count = 1;
spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0);
spin_pairs[0] = (PairSpin *) force->pair_match("^spin",0,0);
} else if (npairspin > 1) {
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin",0,i)) {
spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i);
if (force->pair_match("^spin",0,i)) {
spin_pairs[count] = (PairSpin *) force->pair_match("^spin",0,i);
count++;
}
}
}
if (count != npairspin)
error->all(FLERR,"Incorrect number of spin pairs");
error->all(FLERR,"Incorrect number of spin pair styles");
// set pair/spin and long/spin flags
if (npairspin >= 1) pair_spin_flag = 1;
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin/long",0,i)) {
if (force->pair_match("^spin/long",0,i)) {
long_spin_flag = 1;
}
}
@ -137,7 +139,7 @@ void ComputeSpin::init()
int iforce;
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"precession/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
precession_spin_flag = 1;
lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce];
}

33
src/SPIN/fix_nve_spin.cpp
View File

@ -22,21 +22,24 @@
------------------------------------------------------------------------- */
#include "fix_nve_spin.h"
#include <cstring>
#include "atom.h"
#include "citeme.h"
#include "comm.h"
#include "domain.h"
#include "error.h"
#include "fix_precession_spin.h"
#include "fix_langevin_spin.h"
#include "fix_precession_spin.h"
#include "fix_setforce_spin.h"
#include "force.h"
#include "memory.h"
#include "modify.h"
#include "pair_hybrid.h"
#include "pair_spin.h"
#include "update.h"
#include <cstring>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -200,18 +203,18 @@ void FixNVESpin::init()
int count1 = 0;
if (npairspin == 1) {
count1 = 1;
spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0);
spin_pairs[0] = (PairSpin *) force->pair_match("^spin",0,0);
} else if (npairspin > 1) {
for (int i = 0; i<npairs; i++) {
if (force->pair_match("spin",0,i)) {
spin_pairs[count1] = (PairSpin *) force->pair_match("spin",0,i);
if (force->pair_match("^spin",0,i)) {
spin_pairs[count1] = (PairSpin *) force->pair_match("^spin",0,i);
count1++;
}
}
}
if (count1 != npairspin)
error->all(FLERR,"Incorrect number of spin pairs");
error->all(FLERR,"Incorrect number of spin pair styles");
// set pair/spin and long/spin flags
@ -229,7 +232,7 @@ void FixNVESpin::init()
int iforce;
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"precession/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
nprecspin++;
}
}
@ -245,7 +248,7 @@ void FixNVESpin::init()
int count2 = 0;
if (nprecspin > 0) {
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"precession/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
precession_spin_flag = 1;
lockprecessionspin[count2] = (FixPrecessionSpin *) modify->fix[iforce];
count2++;
@ -254,30 +257,30 @@ void FixNVESpin::init()
}
if (count2 != nprecspin)
error->all(FLERR,"Incorrect number of fix precession/spin");
error->all(FLERR,"Incorrect number of precession/spin fixes");
// set ptrs for fix langevin/spin styles
// loop 1: obtain # of fix langevin/spin styles
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"langevin/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
nlangspin++;
}
}
// init length of vector of ptrs to precession/spin styles
// init length of vector of ptrs to langevin/spin styles
if (nlangspin > 0) {
locklangevinspin = new FixLangevinSpin*[nlangspin];
}
// loop 2: fill vector with ptrs to precession/spin styles
// loop 2: fill vector with ptrs to langevin/spin styles
count2 = 0;
if (nlangspin > 0) {
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"langevin/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
maglangevin_flag = 1;
locklangevinspin[count2] = (FixLangevinSpin *) modify->fix[iforce];
count2++;
@ -286,12 +289,12 @@ void FixNVESpin::init()
}
if (count2 != nlangspin)
error->all(FLERR,"Incorrect number of fix precession/spin");
error->all(FLERR,"Incorrect number of langevin/spin fixes");
// ptrs FixSetForceSpin classes
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (strstr(modify->fix[iforce]->style,"setforce/spin")) {
if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) {
setforce_spin_flag = 1;
locksetforcespin = (FixSetForceSpin *) modify->fix[iforce];
}