Tinker9 70bd052 (Thu Nov 9 12:11:35 2023 -0800)
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modamoeba.h
1#pragma once
2#include "ff/amoeba/mpole.h"
3#include "ff/energybuffer.h"
4
5// mpole
6namespace tinker {
7TINKER_EXTERN LocalFrame* zaxis;
8TINKER_EXTERN real (*pole)[MPL_TOTAL];
9TINKER_EXTERN real (*rpole)[MPL_TOTAL];
10TINKER_EXTERN real* trqx;
11TINKER_EXTERN real* trqy;
12TINKER_EXTERN real* trqz;
13
14TINKER_EXTERN VirialBuffer vir_trq;
15
16TINKER_EXTERN CountBuffer nem;
17TINKER_EXTERN EnergyBuffer em;
18TINKER_EXTERN VirialBuffer vir_em;
19TINKER_EXTERN grad_prec* demx;
20TINKER_EXTERN grad_prec* demy;
21TINKER_EXTERN grad_prec* demz;
22TINKER_EXTERN energy_prec energy_em;
23TINKER_EXTERN virial_prec virial_em[9];
24}
25
26// mplpot
27namespace tinker {
28TINKER_EXTERN real m2scale;
29TINKER_EXTERN real m3scale;
30TINKER_EXTERN real m4scale;
31TINKER_EXTERN real m5scale;
32
33TINKER_EXTERN int nmexclude;
34TINKER_EXTERN int (*mexclude)[2];
35TINKER_EXTERN real* mexclude_scale;
36}
37
38// polar
39namespace tinker {
40// polpair
41TINKER_EXTERN int njpolar;
42TINKER_EXTERN int* jpolar;
43TINKER_EXTERN real* thlval;
44
45TINKER_EXTERN real* polarity;
46TINKER_EXTERN real* thole;
47TINKER_EXTERN real* pdamp;
48
49TINKER_EXTERN real (*udir)[3];
50TINKER_EXTERN real (*udirp)[3];
51TINKER_EXTERN real (*uind)[3];
52TINKER_EXTERN real (*uinp)[3];
53
54TINKER_EXTERN CountBuffer nep;
55TINKER_EXTERN EnergyBuffer ep;
56TINKER_EXTERN VirialBuffer vir_ep;
57TINKER_EXTERN grad_prec* depx;
58TINKER_EXTERN grad_prec* depy;
59TINKER_EXTERN grad_prec* depz;
60TINKER_EXTERN energy_prec energy_ep;
61TINKER_EXTERN virial_prec virial_ep[9];
62
63TINKER_EXTERN real* polarity_inv;
64
65TINKER_EXTERN real (*ufld)[3];
66TINKER_EXTERN real (*dufld)[6];
67
68TINKER_EXTERN real (*work01_)[3];
69TINKER_EXTERN real (*work02_)[3];
70TINKER_EXTERN real (*work03_)[3];
71TINKER_EXTERN real (*work04_)[3];
72TINKER_EXTERN real (*work05_)[3];
73TINKER_EXTERN real (*work06_)[3];
74TINKER_EXTERN real (*work07_)[3];
75TINKER_EXTERN real (*work08_)[3];
76TINKER_EXTERN real (*work09_)[3];
77TINKER_EXTERN real (*work10_)[3];
78}
79
80// polpot
81namespace tinker {
82TINKER_EXTERN real u1scale;
83TINKER_EXTERN real u2scale;
84TINKER_EXTERN real u3scale;
85TINKER_EXTERN real u4scale;
86TINKER_EXTERN real d1scale;
87TINKER_EXTERN real d2scale;
88TINKER_EXTERN real d3scale;
89TINKER_EXTERN real d4scale;
90TINKER_EXTERN real p2scale;
91TINKER_EXTERN real p3scale;
92TINKER_EXTERN real p4scale;
93TINKER_EXTERN real p5scale;
94TINKER_EXTERN real p2iscale;
95TINKER_EXTERN real p3iscale;
96TINKER_EXTERN real p4iscale;
97TINKER_EXTERN real p5iscale;
98
99TINKER_EXTERN real udiag;
100
101TINKER_EXTERN int nuexclude;
102TINKER_EXTERN int (*uexclude)[2];
103TINKER_EXTERN real* uexclude_scale;
104
105TINKER_EXTERN int ndpexclude;
106TINKER_EXTERN int (*dpexclude)[2];
107TINKER_EXTERN real (*dpexclude_scale)[2];
108
109TINKER_EXTERN int ndpuexclude;
110TINKER_EXTERN int (*dpuexclude)[2];
111TINKER_EXTERN real (*dpuexclude_scale)[3];
112}
113
114// mplar
115namespace tinker {
116TINKER_EXTERN int nmdpuexclude;
117TINKER_EXTERN int (*mdpuexclude)[2];
118TINKER_EXTERN real (*mdpuexclude_scale)[4];
119}
120
121// uprior
122namespace tinker {
123TINKER_EXTERN UPred polpred;
124TINKER_EXTERN int maxualt;
125TINKER_EXTERN int nualt;
126TINKER_EXTERN real (*udalt_00)[3];
127TINKER_EXTERN real (*udalt_01)[3];
128TINKER_EXTERN real (*udalt_02)[3];
129TINKER_EXTERN real (*udalt_03)[3];
130TINKER_EXTERN real (*udalt_04)[3];
131TINKER_EXTERN real (*udalt_05)[3];
132TINKER_EXTERN real (*udalt_06)[3];
133TINKER_EXTERN real (*udalt_07)[3];
134TINKER_EXTERN real (*udalt_08)[3];
135TINKER_EXTERN real (*udalt_09)[3];
136TINKER_EXTERN real (*udalt_10)[3];
137TINKER_EXTERN real (*udalt_11)[3];
138TINKER_EXTERN real (*udalt_12)[3];
139TINKER_EXTERN real (*udalt_13)[3];
140TINKER_EXTERN real (*udalt_14)[3];
141TINKER_EXTERN real (*udalt_15)[3];
142TINKER_EXTERN real (*upalt_00)[3];
143TINKER_EXTERN real (*upalt_01)[3];
144TINKER_EXTERN real (*upalt_02)[3];
145TINKER_EXTERN real (*upalt_03)[3];
146TINKER_EXTERN real (*upalt_04)[3];
147TINKER_EXTERN real (*upalt_05)[3];
148TINKER_EXTERN real (*upalt_06)[3];
149TINKER_EXTERN real (*upalt_07)[3];
150TINKER_EXTERN real (*upalt_08)[3];
151TINKER_EXTERN real (*upalt_09)[3];
152TINKER_EXTERN real (*upalt_10)[3];
153TINKER_EXTERN real (*upalt_11)[3];
154TINKER_EXTERN real (*upalt_12)[3];
155TINKER_EXTERN real (*upalt_13)[3];
156TINKER_EXTERN real (*upalt_14)[3];
157TINKER_EXTERN real (*upalt_15)[3];
158
159TINKER_EXTERN real* udalt_lsqr_a;
160TINKER_EXTERN real* upalt_lsqr_a;
161TINKER_EXTERN real* udalt_lsqr_b;
162TINKER_EXTERN real* upalt_lsqr_b;
163}
164
165// aplus
166namespace tinker {
167TINKER_EXTERN real* dirdamp;
168}
TINKER_EXTERN
#define TINKER_EXTERN
Definition: macro.h:108
tinker::CountBuffer
CountBufferTraits::type * CountBuffer
Definition: energybuffer.h:92
tinker::EnergyBuffer
EnergyBufferTraits::type * EnergyBuffer
Definition: energybuffer.h:93
tinker::VirialBuffer
VirialBufferTraits::type(* VirialBuffer)[VirialBufferTraits::value]
Definition: energybuffer.h:94
tinker::virial_prec
mixed virial_prec
Definition: precision.h:98
tinker::real
float real
Definition: precision.h:80
tinker::grad_prec
fixed grad_prec
Definition: precision.h:103
tinker::energy_prec
mixed energy_prec
Floating-point type for total energies.
Definition: precision.h:97
tinker
Definition: testrt.h:9
tinker::energy_ep
energy_prec energy_ep
tinker::dpexclude
int(* dpexclude)[2]
tinker::nep
CountBuffer nep
tinker::udalt_03
real(* udalt_03)[3]
tinker::udalt_08
real(* udalt_08)[3]
tinker::depy
grad_prec * depy
tinker::udalt_15
real(* udalt_15)[3]
tinker::njpolar
int njpolar
tinker::u1scale
real u1scale
tinker::nmexclude
int nmexclude
tinker::vir_ep
VirialBuffer vir_ep
tinker::p3iscale
real p3iscale
tinker::d4scale
real d4scale
tinker::udalt_06
real(* udalt_06)[3]
tinker::polarity_inv
real * polarity_inv
tinker::virial_ep
virial_prec virial_ep[9]
tinker::p5iscale
real p5iscale
tinker::p3scale
real p3scale
tinker::dpexclude_scale
real(* dpexclude_scale)[2]
tinker::p5scale
real p5scale
tinker::ufld
real(* ufld)[3]
tinker::upalt_lsqr_b
real * upalt_lsqr_b
tinker::thole
real * thole
tinker::MPL_TOTAL
@ MPL_TOTAL
Definition: mpole.h:16
tinker::ep
EnergyBuffer ep
tinker::UPred
UPred
Definition: mpole.h:39
tinker::udalt_04
real(* udalt_04)[3]
tinker::udalt_10
real(* udalt_10)[3]
tinker::work01_
real(* work01_)[3]
tinker::upalt_02
real(* upalt_02)[3]
tinker::mexclude_scale
real * mexclude_scale
tinker::upalt_09
real(* upalt_09)[3]
tinker::nem
CountBuffer nem
tinker::uexclude
int(* uexclude)[2]
tinker::m2scale
real m2scale
tinker::upalt_05
real(* upalt_05)[3]
tinker::upalt_10
real(* upalt_10)[3]
tinker::upalt_07
real(* upalt_07)[3]
tinker::u4scale
real u4scale
tinker::mexclude
int(* mexclude)[2]
tinker::depx
grad_prec * depx
tinker::dufld
real(* dufld)[6]
tinker::pdamp
real * pdamp
tinker::rpole
real(* rpole)[MPL_TOTAL]
tinker::em
EnergyBuffer em
tinker::mdpuexclude_scale
real(* mdpuexclude_scale)[4]
tinker::virial_em
virial_prec virial_em[9]
tinker::m3scale
real m3scale
tinker::work08_
real(* work08_)[3]
tinker::udalt_02
real(* udalt_02)[3]
tinker::nualt
int nualt
tinker::u2scale
real u2scale
tinker::p2scale
real p2scale
tinker::dpuexclude_scale
real(* dpuexclude_scale)[3]
tinker::upalt_13
real(* upalt_13)[3]
tinker::udalt_14
real(* udalt_14)[3]
tinker::udalt_05
real(* udalt_05)[3]
tinker::udalt_07
real(* udalt_07)[3]
tinker::p2iscale
real p2iscale
tinker::udir
real(* udir)[3]
tinker::udalt_09
real(* udalt_09)[3]
tinker::dpuexclude
int(* dpuexclude)[2]
tinker::upalt_11
real(* upalt_11)[3]
tinker::upalt_06
real(* upalt_06)[3]
tinker::udalt_lsqr_b
real * udalt_lsqr_b
tinker::trqx
real * trqx
tinker::maxualt
int maxualt
tinker::upalt_14
real(* upalt_14)[3]
tinker::upalt_00
real(* upalt_00)[3]
tinker::nuexclude
int nuexclude
tinker::ndpexclude
int ndpexclude
tinker::trqz
real * trqz
tinker::nmdpuexclude
int nmdpuexclude
tinker::work03_
real(* work03_)[3]
tinker::udalt_01
real(* udalt_01)[3]
tinker::work02_
real(* work02_)[3]
tinker::udiag
real udiag
tinker::polpred
UPred polpred
tinker::udalt_00
real(* udalt_00)[3]
tinker::dirdamp
real * dirdamp
tinker::udalt_lsqr_a
real * udalt_lsqr_a
tinker::energy_em
energy_prec energy_em
tinker::upalt_01
real(* upalt_01)[3]
tinker::work05_
real(* work05_)[3]
tinker::mdpuexclude
int(* mdpuexclude)[2]
tinker::m4scale
real m4scale
tinker::upalt_15
real(* upalt_15)[3]
tinker::work09_
real(* work09_)[3]
tinker::udalt_12
real(* udalt_12)[3]
tinker::d1scale
real d1scale
tinker::depz
grad_prec * depz
tinker::work07_
real(* work07_)[3]
tinker::upalt_03
real(* upalt_03)[3]
tinker::d3scale
real d3scale
tinker::udirp
real(* udirp)[3]
tinker::u3scale
real u3scale
tinker::p4scale
real p4scale
tinker::work06_
real(* work06_)[3]
tinker::uind
real(* uind)[3]
tinker::jpolar
int * jpolar
tinker::upalt_lsqr_a
real * upalt_lsqr_a
tinker::vir_trq
VirialBuffer vir_trq
tinker::m5scale
real m5scale
tinker::udalt_13
real(* udalt_13)[3]
tinker::ndpuexclude
int ndpuexclude
tinker::thlval
real * thlval
tinker::polarity
real * polarity
tinker::upalt_04
real(* upalt_04)[3]
tinker::d2scale
real d2scale
tinker::upalt_08
real(* upalt_08)[3]
tinker::pole
real(* pole)[MPL_TOTAL]
tinker::upalt_12
real(* upalt_12)[3]
tinker::trqy
real * trqy
tinker::vir_em
VirialBuffer vir_em
tinker::demx
grad_prec * demx
tinker::uinp
real(* uinp)[3]
tinker::demy
grad_prec * demy
tinker::p4iscale
real p4iscale
tinker::zaxis
LocalFrame * zaxis
tinker::uexclude_scale
real * uexclude_scale
tinker::work10_
real(* work10_)[3]
tinker::work04_
real(* work04_)[3]
tinker::udalt_11
real(* udalt_11)[3]
tinker::demz
grad_prec * demz
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