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zhi-wangzhi-wang
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remove src/aplus
1 parent 62803a3 commit e048477

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13 files changed

+159
-202
lines changed

13 files changed

+159
-202
lines changed

‎src/CMakeLists.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
1-
# printf "set (__T9_CPP_SRC\n%s\n)\n" "$(LC_COLLATE=C ls -1a *.cpp {amoeba,aplus,bonded,hippo,md}/*.cpp)" > cmakesrc.txt
1+
# printf "set (__T9_CPP_SRC\n%s\n)\n" "$(LC_COLLATE=C ls -1a *.cpp {amoeba,bonded,hippo,md}/*.cpp)" > cmakesrc.txt
22
cmake_minimum_required (VERSION 3.18)
33

44

‎src/aplus/empole.cpp‎

Lines changed: 0 additions & 30 deletions
This file was deleted.

‎src/aplus/epolar.cpp‎

Lines changed: 0 additions & 56 deletions
This file was deleted.

‎src/aplus/field.cpp‎

Lines changed: 0 additions & 70 deletions
This file was deleted.

‎src/aplus/induce.cpp‎

Lines changed: 0 additions & 12 deletions
This file was deleted.

‎src/cmakesrc.txt‎

Lines changed: 0 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -5,10 +5,6 @@ amoeba/epolar.cpp
55
amoeba/field.cpp
66
amoeba/induce.cpp
77
amoeba/mpole.cpp
8-
aplus/empole.cpp
9-
aplus/epolar.cpp
10-
aplus/field.cpp
11-
aplus/induce.cpp
128
argkey.cpp
139
atom.cpp
1410
bonded/eangle.cpp

‎src/hippo/echgtrn.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,5 @@
11
#include "ff/energy.h"
22
#include "ff/hippomod.h"
3-
#include "ff/nblist.h"
43
#include "ff/potent.h"
54
#include "math/zero.h"
65
#include "tool/externfunc.h"

‎src/hippo/edisp.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,5 @@
11
#include "ff/hippo/edisp.h"
22
#include "ff/energy.h"
3-
#include "ff/nblist.h"
43
#include "ff/pme.h"
54
#include "ff/potent.h"
65
#include "math/zero.h"

‎src/hippo/empole.cpp‎

Lines changed: 28 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,11 +1,10 @@
11
#include "ff/amoeba/empole.h"
22
#include "ff/amoebamod.h"
3-
#include "ff/hippo/empole.h"
43
#include "ff/elec.h"
54
#include "ff/energy.h"
65
#include "ff/hippo/cflux.h"
6+
#include "ff/hippo/empole.h"
77
#include "ff/hippomod.h"
8-
#include "ff/nblist.h"
98
#include "ff/potent.h"
109
#include "math/zero.h"
1110
#include "tool/externfunc.h"
@@ -155,3 +154,30 @@ void empoleChgpen(int vers)
155154
}
156155
}
157156
}
157+
158+
namespace tinker {
159+
TINKER_FVOID2(acc1, cu1, empoleAplusEwaldRealSelf, int, int);
160+
static void empoleAplusEwaldRealSelf(int vers, int useCF)
161+
{
162+
TINKER_FCALL2(acc1, cu1, empoleAplusEwaldRealSelf, vers, useCF);
163+
}
164+
165+
static void empoleAplusEwaldRecip(int vers, int useCF)
166+
{
167+
empoleChgpenEwaldRecip(vers, useCF);
168+
}
169+
170+
void empoleAplusEwald(int vers, int useCF)
171+
{
172+
empoleAplusEwaldRealSelf(vers, useCF);
173+
empoleAplusEwaldRecip(vers, useCF);
174+
}
175+
}
176+
177+
namespace tinker {
178+
TINKER_FVOID2(acc1, cu1, empoleAplusNonEwald, int, int);
179+
void empoleAplusNonEwald(int vers, int useCF)
180+
{
181+
TINKER_FCALL2(acc1, cu1, empoleAplusNonEwald, vers, useCF);
182+
}
183+
}

‎src/hippo/epolar.cpp‎

Lines changed: 58 additions & 14 deletions
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,6 @@
66
#include "ff/hippo/cflux.h"
77
#include "ff/hippo/expol.h"
88
#include "ff/hippo/induce.h"
9-
#include "ff/nblist.h"
109
#include "ff/potent.h"
1110
#include "math/zero.h"
1211
#include "tool/externfunc.h"
@@ -46,9 +45,8 @@ void epolarChgpenData(RcOp op)
4645
darray::deallocate(work01_, work02_, work03_, work04_, work05_);
4746

4847
if (polpred == UPred::ASPC) {
49-
darray::deallocate(udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05, udalt_06,
50-
udalt_07, udalt_08, udalt_09, udalt_10, udalt_11, udalt_12, udalt_13, udalt_14,
51-
udalt_15);
48+
darray::deallocate(udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05, udalt_06, udalt_07, udalt_08,
49+
udalt_09, udalt_10, udalt_11, udalt_12, udalt_13, udalt_14, udalt_15);
5250
} else if (polpred == UPred::GEAR) {
5351
darray::deallocate(udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05);
5452
} else if (polpred == UPred::LSQR) {
@@ -99,26 +97,22 @@ void epolarChgpenData(RcOp op)
9997

10098
if (polpred == UPred::ASPC) {
10199
maxualt = 16;
102-
darray::allocate(n, &udalt_00, &udalt_01, &udalt_02, &udalt_03, &udalt_04, &udalt_05,
103-
&udalt_06, &udalt_07, &udalt_08, &udalt_09, &udalt_10, &udalt_11, &udalt_12, &udalt_13,
104-
&udalt_14, &udalt_15);
105-
darray::zero(g::q0, n, udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05,
106-
udalt_06, udalt_07, udalt_08, udalt_09, udalt_10, udalt_11, udalt_12, udalt_13,
107-
udalt_14, udalt_15);
100+
darray::allocate(n, &udalt_00, &udalt_01, &udalt_02, &udalt_03, &udalt_04, &udalt_05, &udalt_06, &udalt_07,
101+
&udalt_08, &udalt_09, &udalt_10, &udalt_11, &udalt_12, &udalt_13, &udalt_14, &udalt_15);
102+
darray::zero(g::q0, n, udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05, udalt_06, udalt_07,
103+
udalt_08, udalt_09, udalt_10, udalt_11, udalt_12, udalt_13, udalt_14, udalt_15);
108104
} else if (polpred == UPred::GEAR) {
109105
maxualt = 6;
110106
darray::allocate(n, &udalt_00, &udalt_01, &udalt_02, &udalt_03, &udalt_04, &udalt_05);
111107
darray::zero(g::q0, n, udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05);
112108
} else if (polpred == UPred::LSQR) {
113109
maxualt = 7;
114-
darray::allocate(
115-
n, &udalt_00, &udalt_01, &udalt_02, &udalt_03, &udalt_04, &udalt_05, &udalt_06);
110+
darray::allocate(n, &udalt_00, &udalt_01, &udalt_02, &udalt_03, &udalt_04, &udalt_05, &udalt_06);
116111
int lenb = maxualt - 1;
117112
int lena = lenb * lenb; // lenb*(lenb+1)/2 should be plenty.
118113
darray::allocate(lena, &udalt_lsqr_a);
119114
darray::allocate(lenb, &udalt_lsqr_b);
120-
darray::zero(
121-
g::q0, n, udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05, udalt_06);
115+
darray::zero(g::q0, n, udalt_00, udalt_01, udalt_02, udalt_03, udalt_04, udalt_05, udalt_06);
122116
}
123117
}
124118

@@ -270,3 +264,53 @@ void epolarChgpen(int vers)
270264
}
271265
}
272266
}
267+
268+
namespace tinker {
269+
TINKER_FVOID2(acc1, cu1, epolarAplusEwaldReal, int, int, const real (*)[3]);
270+
static void epolarAplusEwaldReal(int vers, int use_cf)
271+
{
272+
TINKER_FCALL2(acc1, cu1, epolarAplusEwaldReal, vers, use_cf, uind);
273+
}
274+
275+
static void epolarAplusEwaldRecipSelf(int vers, int use_cf)
276+
{
277+
epolarChgpenEwaldRecipSelf(vers, use_cf);
278+
}
279+
280+
void epolarAplusEwald(int vers, int use_cf)
281+
{
282+
auto edot = vers & calc::energy; // if not do_e, edot = false
283+
if (vers & calc::energy and vers & calc::analyz)
284+
edot = 0; // if do_e and do_a, edot = false
285+
int ver2 = vers;
286+
if (edot)
287+
ver2 &= ~calc::energy; // toggle off the calc::energy flag
288+
289+
induce2(uind);
290+
if (edot)
291+
epolar0DotProd(uind, udir);
292+
if (vers != calc::v0) {
293+
epolarAplusEwaldReal(ver2, use_cf);
294+
epolarAplusEwaldRecipSelf(ver2, use_cf);
295+
}
296+
}
297+
}
298+
299+
namespace tinker {
300+
TINKER_FVOID2(acc1, cu1, epolarAplusNonEwald, int, int, const real (*)[3]);
301+
void epolarAplusNonEwald(int vers, int use_cf)
302+
{
303+
auto edot = vers & calc::energy; // if not do_e, edot = false
304+
if (vers & calc::energy and vers & calc::analyz)
305+
edot = 0; // if do_e and do_a, edot = false
306+
int ver2 = vers;
307+
if (edot)
308+
ver2 &= ~calc::energy; // toggle off the calc::energy flag
309+
310+
induce2(uind);
311+
if (edot)
312+
epolar0DotProd(uind, udir);
313+
if (vers != calc::v0)
314+
TINKER_FCALL2(acc1, cu1, epolarAplusNonEwald, ver2, use_cf, uind);
315+
}
316+
}

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